WorldWideScience

Sample records for absorption near-edge structure

  1. Structural analysis of sulfur in natural rubber using X-ray absorption near-edge spectroscopy.

    Science.gov (United States)

    Pattanasiriwisawa, Wanwisa; Siritapetawee, Jaruwan; Patarapaiboolchai, Orasa; Klysubun, Wantana

    2008-09-01

    X-ray absorption near-edge spectroscopy (XANES) has been applied to natural rubber in order to study the local environment of sulfur atoms in sulfur crosslinking structures introduced in the vulcanization process. Different types of chemical accelerators in conventional, semi-efficient and efficient vulcanization systems were investigated. The experimental results show the good sensitivity and reproducibility of XANES to characterize the local geometry and electronic environment of the sulfur K-shell under various conditions of vulcanization and non-vulcanization of natural rubber. Several applications of XANES in this study demonstrate an alternative way of identifying sulfur crosslinks in treated natural rubber based on differences in their spectra and oxidation states.

  2. Near-Edge X-ray Absorption Fine Structure Spectroscopy of Diamondoid Thiol Monolayers on Gold

    Energy Technology Data Exchange (ETDEWEB)

    Willey, T M; Fabbri, J; Lee, J I; Schreiner, P; Fokin, A A; Tkachenko, B A; Fokina, N A; Dahl, J; Carlson, B; Vance, A L; Yang, W; Terminello, L J; van Buuren, T; Melosh, N

    2007-11-27

    Diamondoids, hydrocarbon molecules with cubic-diamond-cage structures, have unique properties with potential value for nanotechnology. The availability and ability to selectively functionalize this special class of nanodiamond materials opens new possibilities for surface-modification, for high-efficiency field emitters in molecular electronics, as seed crystals for diamond growth, or as robust mechanical coatings. The properties of self-assembled monolayers (SAMs) of diamondoids are thus of fundamental interest for a variety of emerging applications. This paper presents the effects of thiol substitution position and polymantane order on diamondoid SAMs on gold using near-edge X-ray absorption fine structure spectroscopy (NEXAFS) and X-ray photoelectron spectroscopy (XPS). A framework to determine both molecular tilt and twist through NEXAFS is presented and reveals highly ordered diamondoid SAMs, with the molecular orientation controlled by the thiol location. C 1s and S 2p binding energies are lower in adamantane thiol than alkane thiols on gold by 0.67 {+-} 0.05 eV and 0.16 {+-} 0.04 eV respectively. These binding energies vary with diamondoid monolayer structure and thiol substitution position, consistent with different amounts of steric strain and electronic interaction with the substrate. This work demonstrates control over the assembly, in particular the orientational and electronic structure, providing a flexible design of surface properties with this exciting new class of diamond clusters.

  3. Sulfur speciation in heavy petroleums: Information from X-ray absorption near-edge structure

    Science.gov (United States)

    Waldo, Geoffrey S.; Carlson, Robert M. K.; Moldowan, J. Michael; Peters, Kenneth E.; Penner-hahn, James E.

    1991-03-01

    The chemical speciation of sulfur in heavy petroleums, petroleum source rock extracts, and source rock pyrolysis products was studied using X-ray absorption near-edge structure (XANES) spectroscopy. The good energy resolution (ca. 0.5 eV) at the sulfur K edge and the strong dependence of XANES on the sulfur environment combine to give excellent sensitivity to changes in the electronic and structural environment of the sulfur. This has permitted identification and approximate quantitation of different classes of sulfur-containing compounds (e.g., sulfur, sulfides (including disulfides and polysulfides as a group), thiophenes, sulfoxides, sulfones, sulfinic acids, sulfonic acids, and sulfate) in a series of petroleums and petroleum source rocks. Our results indicate that the sulfur speciation of geological samples can be correlated with differences in source depositional environment, thermal maturity, and aromaticity. We report organosulfur compositions for the asphaltene, maltene, and liquid Chromatographie fractions of two sulfur-rich oils. In addition, we find that the organosulfur species in some, but not all, oils are subject to oxidation upon storage and thus may also be susceptible to oxidation in shallow reservoirs exposed to oxic waters. This work illustrates the utility of XANES as a direct spectroscopic probe for the quantitative determination of sulfur species in geological samples.

  4. Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure.

    Science.gov (United States)

    Timoshenko, Janis; Shivhare, Atal; Scott, Robert W J; Lu, Deyu; Frenkel, Anatoly I

    2016-07-20

    We adopted ab initio X-ray absorption near edge structure (XANES) modeling for structural refinement of local environments around metal impurities in a large variety of materials. Our method enables both direct modeling, where the candidate structures are known, and the inverse modeling, where the unknown structural motifs are deciphered from the experimental spectra. We present also estimates of systematic errors, and their influence on the stability and accuracy of the obtained results. We illustrate our approach by revealing the evolution of local environment of palladium atoms in palladium-doped gold thiolate clusters upon chemical and thermal treatments.

  5. Near Edge X-Ray Absorption Fine Structure Spectroscopy with X-Ray Free-Electron Lasers

    Energy Technology Data Exchange (ETDEWEB)

    Bernstein, D.P.; Acremann, Y.; Scherz, A.; Burkhardt, M.; Stohr, J.; /SLAC; Beye, M.; Schlotter, W.F.; Beeck, T.; Sorgenfrei, F.; Pietzsch, A.; Wurth, W.; Fohlisch, A.; /Hamburg U.

    2009-12-11

    We demonstrate the feasibility of Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy on solids by means of femtosecond soft x-ray pulses from a free-electron laser (FEL). Our experiments, carried out at the Free-Electron Laser at Hamburg (FLASH), used a special sample geometry, spectrographic energy dispersion, single shot position-sensitive detection and a data normalization procedure that eliminates the severe fluctuations of the incident intensity in space and photon energy. As an example we recorded the {sup 3}D{sub 1} N{sub 4,5}-edge absorption resonance of La{sup 3+}-ions in LaMnO{sub 3}. Our study opens the door for x-ray absorption measurements on future x-ray FEL facilities.

  6. Near-edge x-ray absorption fine structure measurements using a laboratory-scale XUV source

    Science.gov (United States)

    Peth, Christian; Barkusky, Frank; Mann, Klaus

    2008-05-01

    We present a compact setup for near-edge x-ray absorption spectroscopy at the carbon K-edge based on a laser-driven plasma source. To generate the required broad-band emission in the spectral range of the 'water window' (λ = 2.2-4.4 nm) a krypton gas puff target was used. The table-top setup consisting basically of the laser-plasma source and a flat-field spectrometer can be used for near-edge x-ray absorption fine structure experiments in transmission as well as reflection under grazing incidence conditions (ReflEXAFS). The latter method offers the advantage that thin film preparation is not necessary and that the surface sensitivity is strongly enhanced. The results obtained for thin polymer films show good agreement with synchrotron data. Furthermore, we use the ReflEXAFS method to investigate changes in the chemical composition of PMMA induced by extreme ultraviolet (EUV) radiation. The spectra indicate a loss of the carbonyl functional group upon irradiation as well as crosslinking effects at high EUV radiation doses.

  7. Determining Orientational Structure of Diamondoid Thiols Attached to Silver Using Near Edge X-ray Absorption Fine Structure Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Willey, T M; Lee, J I; Fabbri, J D; Wang, D; Nielsen, M; Randel, J C; Schreiner, P R; Fokin, A A; Tkachenko, B A; Fokina, N A; Dahl, J P; Carlson, R K; Terminello, L J; Melosh, N A; van Buuren, T

    2008-10-07

    Near-edge x-ray absorption fine structure spectroscopy (NEXAFS) is a powerful tool for determination of molecular orientation in self-assembled monolayers and other surface-attached molecules. A general framework for using NEXAFS to simultaneously determine molecular tilt and twist of rigid molecules attached to surfaces is presented. This framework is applied to self-assembled monolayers of higher diamondoid, hydrocarbon molecules with cubic-diamond-cage structures. Diamondoid monolayers chemisorbed on metal substrates are known to exhibit interesting electronic and surface properties. This work compares molecular orientation in monolayers prepared on silver substrates using two different thiol positional isomers of [121]tetramantane, and thiols derived from two different pentamantane structural isomers, [1212]pentamantane and [1(2,3)4]pentamantane. The observed differences in monolayer structure demonstrate the utility and limitations of NEXAFS spectroscopy and the framework. The results also demonstrate the ability to control diamondoid assembly, in particular the molecular orientational structure, providing a flexible platform for the modification of surface properties with this exciting new class of nanodiamond materials.

  8. Diffraction Anomalous Near-Edge Structure

    Science.gov (United States)

    Moltaji, Habib O., Jr.

    1995-11-01

    To determine the atomic structure about atom of an element in a sample of a condensed multicomponent single crystal, contrast radiation is proposed with the use of Diffraction Anomalous Near-Edge Structure (DANES), which combines the long-range order sensitivity of the x-ray diffraction and short-range order of the x-ray absorption near-edge techniques. This is achieved by modulating the photon energy of the x-ray beam incident on the sample over a range of energies near an absorption edge of the selected element. Due to anomalous dispersion, x-ray diffraction, and x-ray absorption, the DANES intensity with respect to the selected element is obtained in a single experiment. I demonstrate that synchrotron DANES measurements for the single crystal of thin film and the powder samples and provide the same local atomic structural information as the x-ray absorption near-edge with diffraction condition and can be used to provide enhanced site selectivity. I demonstrate calculations of DAFS intensity and measurements of polarized DANES and XANES intensity.

  9. Nitrogen K-edge x-ray absorption near edge structure of pyrimidine-containing nucleotides in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Shimada, Hiroyuki, E-mail: hshimada@cc.tuat.ac.jp; Minami, Hirotake; Okuizumi, Naoto; Sakuma, Ichiro; Ukai, Masatoshi [Department of Applied Physics, Tokyo University of Agriculture and Technology, Koganei-shi, Tokyo 184-8588 (Japan); Fujii, Kentaro; Yokoya, Akinari [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Fukuda, Yoshihiro; Saitoh, Yuji [Synchrotron Radiation Research Center, Japan Atomic Energy Agency, Sayo-gun, Hyogo 679-5148 (Japan)

    2015-05-07

    X-ray absorption near edge structure (XANES) was measured at energies around the N K-edge of the pyrimidine-containing nucleotides, cytidine 5′-monophosphate (CMP), 2′-deoxythymidine 5′-monophosphate (dTMP), and uridine 5′-monophosphate (UMP), in aqueous solutions and in dried films under various pH conditions. The features of resonant excitations below the N K-edge in the XANES spectra for CMP, dTMP, and UMP changed depending on the pH of the solutions. The spectral change thus observed is systematically explained by the chemical shift of the core-levels of N atoms in the nucleobase moieties caused by structural changes due to protonation or deprotonation at different proton concentrations. This interpretation is supported by the results of theoretical calculations using density functional theory for the corresponding nucleobases in the neutral and protonated or deprotonated forms.

  10. Nitrogen K-edge x-ray absorption near edge structure of pyrimidine-containing nucleotides in aqueous solution.

    Science.gov (United States)

    Shimada, Hiroyuki; Minami, Hirotake; Okuizumi, Naoto; Sakuma, Ichiro; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

    2015-05-07

    X-ray absorption near edge structure (XANES) was measured at energies around the N K-edge of the pyrimidine-containing nucleotides, cytidine 5'-monophosphate (CMP), 2'-deoxythymidine 5'-monophosphate (dTMP), and uridine 5'-monophosphate (UMP), in aqueous solutions and in dried films under various pH conditions. The features of resonant excitations below the N K-edge in the XANES spectra for CMP, dTMP, and UMP changed depending on the pH of the solutions. The spectral change thus observed is systematically explained by the chemical shift of the core-levels of N atoms in the nucleobase moieties caused by structural changes due to protonation or deprotonation at different proton concentrations. This interpretation is supported by the results of theoretical calculations using density functional theory for the corresponding nucleobases in the neutral and protonated or deprotonated forms.

  11. 3D Imaging of Nickel Oxidation States using Full Field X-ray Absorption Near Edge Structure Nanotomography

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, George; Harris, William; Izzo, John; Grew, Kyle N. (Connecticut); (USARL)

    2012-01-20

    Reduction-oxidation (redox) cycling of the nickel electrocatalyst phase in the solid oxide fuel cell (SOFC) anode can lead to performance degradation and cell failure. A greater understanding of nickel redox mechanisms at the microstructural level is vital to future SOFC development. Transmission x-ray microscopy (TXM) provides several key techniques for exploring oxidation states within SOFC electrode microstructure. Specifically, x-ray nanotomography and x-ray absorption near edge structure (XANES) spectroscopy have been applied to study samples of varying nickel (Ni) and nickel oxide (NiO) compositions. The imaged samples are treated as mock SOFC anodes containing distinct regions of the materials in question. XANES spectra presented for the individual materials provide a basis for the further processing and analysis of mixed samples. Images of composite samples obtained are segmented, and the distinct nickel and nickel oxide phases are uniquely identified using full field XANES spectroscopy. Applications to SOFC analysis are discussed.

  12. Near-edge X-ray absorption fine structure spectroscopy-assisted purification of single-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Yan Dongwei [Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080 (China); Zhong Jun [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Wang Chunru [Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080 (China)], E-mail: crwang@iccas.ac.cn; Wu Ziyu [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)], E-mail: wuzy@ihep.ac.cn

    2007-07-15

    Single-walled carbon nanotubes were produced by the conventional arc discharge method, and purified with a two-step treatment. First, the raw soot containing single-walled carbon nanotubes was burned up at ca. 350 deg. C in air to remove amorphous carbon, and then it was treated by strong acidic solvents to remove metal catalysts. Near-edge X-ray absorption fine structure spectroscopy was applied to analyze the defects on single-walled carbon nanotubes in whole purification process, so the experimental conditions can be optimized, and finally high-purity single-walled carbon nanotubes were obtained as revealed by various spectroscopic characterizations such as scanning electron microscopy, transmission electron microscopy, thermogravimetric analysis, and Raman spectroscopy.

  13. X-ray absorption near-edge structure and valence state of Mn in (Ga,Mn)N

    Science.gov (United States)

    Titov, A.; Biquard, X.; Halley, D.; Kuroda, S.; Bellet-Amalric, E.; Mariette, H.; Cibert, J.; Merad, A. E.; Merad, G.; Kanoun, M. B.; Kulatov, E.; Uspenskii, Yu. A.

    2005-09-01

    The band structure of the diluted magnetic semiconductor (Ga,Mn)N, and the x-ray absorption near-edge structure (XANES) at the K edge of Mn, were calculated using the linearized augmented plane wave method. The calculated K-edge spectra fit well with experimental data obtained on samples of Ga1-xMnxN with a wide range of Mn content, from x=0.3% to 5.7%. These samples were grown by molecular beam epitaxy. X-ray diffraction measurements and extended x-ray absorption fine structure studies were used to confirm the wurtzite structure of the samples, the absence of any secondary phase, and the substitutional position of Mn in the gallium sublattice of GaN. The shape of the measured XANES spectra does not depend on the Mn content, implying the same valence state and local atomic structure around the Mn atom in all samples. The comparison between the measured spectra and the results of the ab initio calculation offers a clear interpretation of the preedge structure: It is mainly due to dipolar transitions, with a single peak in the case of Mn2+ and an additional peak for Mn3+ . Such a behavior of the XANES preedge of Mn2+ was confirmed experimentally on (Ga,Mn)As and (Zn,Mn)Te. We conclude that the valence state of Mn in wurtzite (Ga,Mn)N is 3+ , a conclusion which is also supported by infrared optical transmission and magnetization data obtained on the same samples.

  14. Near-edge X-ray absorption fine-structure spectroscopy of naphthalene diimide-thiophene co-polymers

    Energy Technology Data Exchange (ETDEWEB)

    Gann, Eliot; McNeill, Christopher R., E-mail: christopher.mcneill@monash.edu [Department of Materials Engineering, Monash University, Wellington Road, Clayton, Victoria 3800 (Australia); Szumilo, Monika; Sirringhaus, Henning [Cavendish Laboratory, University of Cambridge, JJ Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Sommer, Michael [Institute of Macromolecular Chemistry, University of Freiburg, Stefan-Meier-Str. 31, 79104 Freiburg (Germany); Maniam, Subashani; Langford, Steven J. [School of Chemistry, Monash University, Wellington Road, Clayton, Victoria 3800 (Australia); Thomsen, Lars [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia)

    2014-04-28

    Near-edge X-ray absorption fine-structure (NEXAFS) spectroscopy is an important tool for probing the structure of conjugated polymer films used in organic electronic devices. High-performance conjugated polymers are often donor-acceptor co-polymers which feature a repeat unit with multiple functional groups. To facilitate better application of NEXAFS spectroscopy to the study of such materials, improved understanding of the observed NEXAFS spectral features is required. In order to examine how the NEXAFS spectrum of a donor-acceptor co-polymer relates to the properties of the sub-units, a series of naphthalene diimide-thiophene-based co-polymers have been studied where the nature and length of the donor co-monomer has been systematically varied. The spectra of these materials are compared with that of a thiophene homopolymer and naphthalene diimide monomer enabling peak assignment and the influence of inter-unit electronic coupling to be assessed. We find that while it is possible to attribute peaks within the π* manifold as arising primarily due to the naphthalene diimide or thiophene sub-units, very similar dichroism of these peaks is observed indicating that it may not be possible to separately probe the molecular orientation of the separate sub-units with carbon K-edge NEXAFS spectroscopy.

  15. [Chlorine speciation and concentration in cultivated soil in the northeastern China studied by X-ray absorption near edge structure].

    Science.gov (United States)

    Li, Jing; Lang, Chun-Yan; Ma, Ling-Ling; Xu, Dian-Dou; Zheng, Lei; Lu, Yu-Nanz; Cui Li-Rui; Zhang, Xiao-Meng

    2014-10-01

    A procedure has been proposed to determine chlorine speciation and concentration in soil with X-ray absorption near edge structure (XANES), and this method was applied to study the cultivated soil (bog, dark brown and black cultivated soil) in the Northeastern China. Qualitative analysis was carried out by least-squares fitting of sample spectra with standard spectra of three model compounds (NaCl, 3-chloropropionic acid, chlorophenol red). Linear correlation between the absolute fluorescence intensity of a series of NaCl standards and the Cl concentration was used as quantification standard for measuring the total Cl concentration in samples. The detection limits,relative standard deviation (RSD), recoveries were 2 mg · kg(-1), 0%-5% and 77%-133%, respectively. The average concentration of total Cl was 19 mg · kg(-1). The average relative content was as high as 61% of organochlorine with the concentration of 1-2 times as high as the concentration of inorganic chloride. The distribution trend of the total Cl, inorganic chloride and organic chlorine in different types of soil was: bog arable soil > dark brown soil > black soil. In conclusion, XANES is a reliable method to nondestructively characterize the speciation and concentration of chlorine in soil, which would provide some basic data for the future study of the chlorine's biogeochemical transformations.

  16. Cyclic voltammetry and near edge X-ray absorption fine structure spectroscopy at the Ag L3-edge on electrochemical halogenation of Ag layers on Au(111)

    Science.gov (United States)

    Endo, Osamu; Nakamura, Masashi

    2011-05-01

    One to three layers of Ag grown on a Au(111) electrode were studied by cyclic voltammetry in chloride and bromide solutions and by ex-situ near-edge X-ray absorption fine structure spectroscopy at the Ag L3-edge (Ag L3-NEXAFS). The one and two layers obtained by underpotential deposition exhibited reduced intensity at the absorption edge in the Ag L3-NEXAFS spectra, which suggests the gain of d-electrons in these layers. The cyclic voltammograms and the Ag L3-NEXAFS spectra indicate that the second and third layers of Ag halogenated at positive potentials, whereas the first layer remained in metallic form.

  17. Micro-X-ray absorption near edge structure spectroscopy investigations of baroque tin-amalgam mirrors at BESSY using a capillary focusing system

    Energy Technology Data Exchange (ETDEWEB)

    Bartoll, J. [Stiftung Preussische Schloesser und Gaerten, Postfach 601462, 14414 Potsdam (Germany); Roehrs, S. [Technische Universitaet Berlin, Institut fuer Chemie, Strasse des 17. Juni 135, 10623 Berlin (Germany); Erko, A. [Berliner Elektronenspeicherring-Gesellschaft fuer Synchrotronstrahlung (BESSY) mbH, Albert-Einstein Str. 15, 12489 Berlin (Germany)]. E-mail: erko@bessy.de; Firsov, A. [Berliner Elektronenspeicherring-Gesellschaft fuer Synchrotronstrahlung (BESSY) mbH, Albert-Einstein Str. 15, 12489 Berlin (Germany); Bjeoumikhov, A. [IfG-Institut fuer Geraetebau GmbH Rudower Chaussee, 29-31, 12489 Berlin (Germany); Langhoff, N. [IfG-Institut fuer Geraetebau GmbH Rudower Chaussee, 29-31, 12489 Berlin (Germany)

    2004-10-08

    An elliptically shaped glass monocapillary with a spatial resolution of 5 {mu}m has been used for the fine focusing of the pre-focused X-ray beam produced by the graded-crystal monochromator beamline, KMC-2. The flux density gain of 50 was experimentally measured. The microprobe has been used in the energy range of 3.5-15 keV. Micro-X-ray fluorescence analysis ({mu}XFA) and micro-X-ray absorption near edge structure spectroscopy ({mu}XANES) measurements on test samples and investigations of baroque tin-amalgam mirrors were done.

  18. Micro-X-ray absorption near edge structure spectroscopy investigations of baroque tin-amalgam mirrors at BESSY using a capillary focusing system

    Science.gov (United States)

    Bartoll, J.; Röhrs, S.; Erko, A.; Firsov, A.; Bjeoumikhov, A.; Langhoff, N.

    2004-10-01

    An elliptically shaped glass monocapillary with a spatial resolution of 5 μm has been used for the fine focusing of the pre-focused X-ray beam produced by the graded-crystal monochromator beamline, KMC-2. The flux density gain of 50 was experimentally measured. The microprobe has been used in the energy range of 3.5-15 keV. Micro-X-ray fluorescence analysis (μXFA) and micro-X-ray absorption near edge structure spectroscopy (μXANES) measurements on test samples and investigations of baroque tin-amalgam mirrors were done.

  19. Na-induced bonding and bond-length changes for CO on Pt(111): A near-edge x-ray-absorption fine-structure study

    Energy Technology Data Exchange (ETDEWEB)

    Sette, F.; Stoehr, J.; Kollin, E.B.; Dwyer, D.J.; Gland, J.L.; Robbins, J.L.; Johnson, A.L.

    1985-03-04

    Near-edge x-ray absorption fine-structure studies above the C and O K edges for CO on Pt(111) reveal a 4-eV shift of the sigma shape resonance when Na(0.2 monolayer) is coabsorbed. This allows determination of a Na-induced (0.12 +- 0.03)-A expansion of the C-O bond. Na does not affect the vertical molecular orientation on the surface. Reduction and broadening of the 1s..-->..2..pi..( resonance and the CO bond lengthening in the presence of Na signifies substantially increased metal to CO backbonding.

  20. X-ray absorption near edge structure studies of Pb{sub 1-x}Mn{sub x}Te(In, Ga) systems

    Energy Technology Data Exchange (ETDEWEB)

    Radisavljevic, Ivana; Novakovic, Nikola; Medic, Mirjana; Paskas-Mamula, Bojana; Ivanovic, Nenad [Belgrade Univ. (Serbia). Vinca Institute of Nuclear Science; Mahnke, Heinz-Eberhard [Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH, Berlin (Germany); Romcevic, Nebojsa [Belgrade Univ. (Serbia). Inst. of Physics

    2013-03-15

    The X-ray absorption near edge structure technique was employed for studies of coordination environments and valence states of impurity atoms (Mn, In and Ga) in a series of narrow band gap PbTe-based semiconductors. Impurity atoms' absorption data were analysed with the help of the Real Space Full Multiple Scattering FEFF8.2 code. These results are complemented with band structure calculations using the full potential augmented plane waves method extended by local orbitals using WIEN2k code. Impurity atoms are found to be off-centred from the regular lattice positions each in a specific manner, which leads to formation of significantly different local structures from that expected in host PbTe. Observed structural modifications are accompanied by the change in the impurity atoms' valence states. These findings support and extend our previous results obtained with various techniques on this class of materials. (orig.)

  1. Femtosecond laser-induced modification of potassium-magnesium silicate glasses: An analysis of structural changes by near edge x-ray absorption spectroscopy

    Science.gov (United States)

    Seuthe, T.; Höfner, M.; Reinhardt, F.; Tsai, W. J.; Bonse, J.; Eberstein, M.; Eichler, H. J.; Grehn, M.

    2012-05-01

    The effects of femtosecond laser pulse irradiation on the glass structure of alkaline silicate glasses were investigated by x-ray absorption near edge structure spectroscopy using the beamline of the Physikalisch-Technische Bundesanstalt at the electron synchrotron BESSY II in Berlin (Germany) by analyzing the magnesium K-edge absorption peak for different laser fluences. The application of fluences above the material modification threshold (2.1 J/cm2) leads to a characteristic shift of ˜1.0 eV in the K-edge revealing a reduced (˜3%) mean magnesium bond length to the ligated oxygen ions (Mg-O) along with a reduced average coordination number of the Mg ions.

  2. X-ray structure analysis of a metalloprotein with enhanced active-site resolution using in situ x-ray absorption near edge structure spectroscopy.

    Science.gov (United States)

    Arcovito, Alessandro; Benfatto, Maurizio; Cianci, Michele; Hasnain, S Samar; Nienhaus, Karin; Nienhaus, G Ulrich; Savino, Carmelinda; Strange, Richard W; Vallone, Beatrice; Della Longa, Stefano

    2007-04-10

    X-ray absorption spectroscopy is exquisitely sensitive to the coordination geometry of an absorbing atom and therefore allows bond distances and angles of the surrounding atomic cluster to be measured with atomic resolution. By contrast, the accuracy and resolution of metalloprotein active sites obtainable from x-ray crystallography are often insufficient to analyze the electronic properties of the metals that are essential for their biological functions. Here, we demonstrate that the combination of both methods on the same metalloprotein single crystal yields a structural model of the protein with exceptional active-site resolution. To this end, we have collected an x-ray diffraction data set to 1.4-A resolution and Fe K-edge polarized x-ray absorption near edge structure (XANES) spectra on the same cyanomet sperm whale myoglobin crystal. The XANES spectra were quantitatively analyzed by using a method based on the multiple scattering approach, which yielded Fe-heme structural parameters with +/-(0.02-0.07)-A accuracy on the atomic distances and +/-7 degrees on the Fe-CN angle. These XANES-derived parameters were subsequently used as restraints in the crystal structure refinement. By combining XANES and x-ray diffraction, we have obtained an cyanomet sperm whale myoglobin structural model with a higher precision of the bond lengths and angles at the active site than would have been possible with crystallographic analysis alone.

  3. Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

    DEFF Research Database (Denmark)

    Coriani, Sonia; Christiansen, Ove; Fransson, Thomas;

    2012-01-01

    triple corrected excitation energies CCSDR(3). This work is a first step toward the extension of these theoretical electronic structure methods of well-established high accuracy in UV-vis absorption spectroscopies to applications concerned with x-ray radiation. From the imaginary part of the linear...... response function, the near K-edge x-ray absorption spectra of neon, water, and carbon monoxide are determined and compared with experiment. Results at the CCSD level show relative peak intensities in good agreement with experiment with discrepancies in transition energies due to incomplete treatment...

  4. In Situ X-ray Absorption Near-Edge Structure Spectroscopy of ZnO Nanowire Growth During Chemical Bath Deposition

    Energy Technology Data Exchange (ETDEWEB)

    McPeak, Kevin M.; Becker, Matthew A.; Britton, Nathan G.; Majidi, Hasti; Bunker, Bruce A.; Baxter, Jason B. (Drexel); (Notre)

    2010-12-03

    Chemical bath deposition (CBD) offers a simple and inexpensive route to deposit semiconductor nanostructures, but lack of fundamental understanding and control of the underlying chemistry has limited its versatility. Here we report the first use of in situ X-ray absorption spectroscopy during CBD, enabling detailed investigation of both reaction mechanisms and kinetics of ZnO nanowire growth from zinc nitrate and hexamethylenetetramine (HMTA) precursors. Time-resolved X-ray absorption near-edge structure (XANES) spectra were used to quantify Zn(II) speciation in both solution and solid phases. ZnO crystallizes directly from [Zn(H{sub 2}O){sub 6}]{sup 2+} without long-lived intermediates. Using ZnO nanowire deposition as an example, this study establishes in situ XANES spectroscopy as an excellent quantitative tool to understand CBD of nanomaterials.

  5. Li K-edge X-ray absorption near edge structure spectra for a library of lithium compounds applied in lithium batteries

    Science.gov (United States)

    Wang, Dongniu; Zuin, Lucia

    2017-01-01

    Lithium ion batteries (LIB) have achieved great success as energy supply systems in portable devices and in electrical vehicles. Identifying the local chemical structures of elemental lithium in lithium compounds is beneficial for improving understanding of battery components and performance. Herein, a library of Li K-edge X-ray absorption near edge structure (XANES) of lithium compounds relevant to Li-ion batteries is reported. Materials described include lithium metals (anode), Li-containing cathodes, electrolytes and solid electrolyte interphase (SEI). The results illustrate the characteristic spectral features stemming from the various electronic structures and chemical environment of lithium atoms for each and every possible battery component. XANES spectra of Sn based anode after discharging reveal the appearance of Li2CO3 on electrode surface. X-ray damage on sensitive lithium species is also assessed; the results reveal that more attention should be paid to irradiation effects to conduct XANES measurements for battery materials properly.

  6. Percolative superconductivity in La{sub 2}CuO{sub 4.06} by lattice granularity patterns with scanning micro x-ray absorption near edge structure

    Energy Technology Data Exchange (ETDEWEB)

    Poccia, Nicola [MESA Institute for Nanotechnology, University of Twente, P. O. Box 217, 7500AE Enschede (Netherlands); RICMASS Rome International Center for Materials Science Superstripes, via dei Sabelli 119A, 00185 Roma (Italy); Chorro, Matthieu [Synchrotron SOLEIL L' Orme des Merisiers, 91190 Paris S.Aubin (France); Ricci, Alessandro [Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, D-22607 Hamburg (Germany); RICMASS Rome International Center for Materials Science Superstripes, via dei Sabelli 119A, 00185 Roma (Italy); Xu, Wei [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Marcelli, Augusto [Istituto Nazionale di Fisica Nucleare - Laboratori Nazionali di Frascati, 00044 Frascati, Rome (Italy); NSRL, University of Science and Technology of China, Hefei 230026 (China); RICMASS Rome International Center for Materials Science Superstripes, via dei Sabelli 119A, 00185 Roma (Italy); Campi, Gaetano [Institute of Crystallography, CNR, via Salaria Km 29.300, Monterotondo, 00015 Rome (Italy); RICMASS Rome International Center for Materials Science Superstripes, via dei Sabelli 119A, 00185 Roma (Italy); Bianconi, Antonio [RICMASS Rome International Center for Materials Science Superstripes, via dei Sabelli 119A, 00185 Roma (Italy); Institute of Crystallography, CNR, via Salaria Km 29.300, Monterotondo, 00015 Rome (Italy)

    2014-06-02

    The simplest cuprate superconductor La{sub 2}CuO{sub 4+y} with mobile oxygen interstitials exhibits a clear phase separation. It is known that oxygen interstitials enter into the rocksalt La{sub 2}O{sub 2+y} spacer layers forming oxygen interstitials rich puddles and poor puddles but only recently a bulk multiscale structural phase separation has been observed by using scanning micro X-ray diffraction. Here we get further information on their spatial distribution, using scanning La L{sub 3}-edge micro X-ray absorption near edge structure. Percolating networks of oxygen rich puddles are observed in different micrometer size portions of the crystals. Moreover, the complex surface resistivity shows two jumps associated to the onset of intra-puddle and inter-puddles percolative superconductivity. The similarity of oxygen doped La{sub 2}CuO{sub 4+y}, with the well established phase separation in iron selenide superconductors is also discussed.

  7. X-ray absorption near edge structure study on Acutolysin-C, a zinc-metalloproteinase from Agkistrodon acutus venom: Insight into the acid-inactive mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Wei [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Chu Wangsheng; Li Shujun [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Liu Yiwei [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Gao Bin [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Niu Liwen [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China)], E-mail: lwniu@ustc.edu.cn; Teng Maikun [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Benfatto, Maurizio [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, P.O. Box 13, 00044 Frascati (Italy); Hu Tiandou [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Wu Ziyu [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, P.O. Box 13, 00044 Frascati (Italy)], E-mail: wuzy@ihep.ac.cn

    2007-11-15

    Acutolysin-C, a snake-venom zinc metalloproteinase, displays a distinct pH-dependent proteolytic activity, which has been tentatively assigned to a structural change of the zinc-containing catalytic center. In this work we compare X-ray absorption near-edge structure (XANES) experimental spectra at the Zn K-edge and theoretical calculations of solutions at different pH values. The experimental data show clear differences confirmed by a best fit using the MXAN procedure. The results show that, when pH decreases from pH 8.0 to pH 3.0, the zinc-coordinating catalytic water molecule moves far from the Glu143 residue that is considered to play an essential role in the proteolytic process. Data suggests that this is the possible mechanism that deactivates the metalloproteinase.

  8. Composition analysis of a polymer electrolyte membrane fuel cell microporous layer using scanning transmission X-ray microscopy and near edge X-ray absorption fine structure analysis

    Science.gov (United States)

    George, Michael G.; Wang, Jian; Banerjee, Rupak; Bazylak, Aimy

    2016-03-01

    The novel application of scanning transmission X-ray microscopy (STXM) to the microporous layer (MPL) of a polymer electrolyte membrane fuel cell is investigated. A spatially resolved chemical component distribution map is obtained for the MPL of a commercially available SGL 25 BC sample. This is achieved with near edge X-ray absorption fine structure spectroscopic analysis. Prior to analysis the sample is embedded in non-reactive epoxy and ultra-microtomed to a thickness of 100 nm. Polytetrafluoroethylene (PTFE), carbon particle agglomerates, and supporting epoxy resin distributions are identified and reconstructed for a scanning area of 6 μm × 6 μm. It is observed that the spatial distribution of PTFE is strongly correlated to the carbon particle agglomerations. Additionally, agglomerate structures of PTFE are identified, possibly indicating the presence of a unique mesostructure in the MPL. STXM analysis is presented as a useful technique for the investigation of chemical species distributions in the MPL.

  9. Investigation of Pb species in soils, celery and duckweed by synchrotron radiation X-ray absorption near-edge structure spectrometry

    Science.gov (United States)

    Luo, Liqiang; Shen, Yating; Liu, Jian; Zeng, Yuan

    2016-08-01

    The Pb species play a key role in its translocation in biogeochemical cycles. Soils, sediments and plants were collected from farmlands around Pb mines, and the Pb species in them was identified by X-ray absorption near-edge structure spectrometry. In soils, Pb5(PO4)3Cl and Pb3(PO4)2 were detected, and in sediments, Pb-fulvic acids (FAs) complex was identified. A Pb complex with FA fragments was also detected in celery samples. We found that (1) different Pb species were present in soils and sediments; (2) the Pb species in celery, which was grown in sediments, was different from the species present in duckweed, which grew in water; and (3) a Pb-FA-like compound was present in celery roots. The newly identified Pb species, the Pb-FA-like compound, may play a key role in Pb tolerance and translocation within plants.

  10. Study of Synchrotron Radiation Near-Edge X-Ray Absorption Fine-Structure of Amorphous Hydrogenated Carbon Films at Various Thicknesses

    Directory of Open Access Journals (Sweden)

    Sarayut Tunmee

    2015-01-01

    Full Text Available The compositions and bonding states of the amorphous hydrogenated carbon films at various thicknesses were evaluated via near-edge X-ray absorption fine-structure (NEXAFS and elastic recoil detection analysis combined with Rutherford backscattering spectrometry. The absolute carbon sp2 contents were determined to decrease to 65% from 73%, while the hydrogen contents increase from 26 to 33 at.% as the film thickness increases. In addition, as the film thickness increases, the π⁎ (C=C, σ⁎ (C–H, σ⁎ (C=C, and σ⁎ (C≡C bonding states were found to increase, whereas the π⁎ (C≡C and σ⁎ (C–C bonding states were observed to decrease in the NEXAFS spectra. Consequently, the film thickness is a key factor to evaluate the composition and bonding state of the films.

  11. Particle Formation from Pulsed Laser Irradiation of SootAggregates studied with scanning mobility particle sizer, transmissionelectron microscope and near-edge x-ray absorption fine structure.

    Energy Technology Data Exchange (ETDEWEB)

    Michelsen, Hope A.; Tivanski, Alexei V.; Gilles, Mary K.; vanPoppel, Laura H.; Dansson, Mark A.; Buseck, Peter R.; Buseck, Peter R.

    2007-02-20

    We investigated the physical and chemical changes induced in soot aggregates exposed to laser radiation using a scanning mobility particle sizer, a transmission electron microscope, and a scanning transmission x-ray microscope to perform near-edge x-ray absorption fine structure spectroscopy. Laser-induced nanoparticle production was observed at fluences above 0.12 J/cm(2) at 532 nm and 0.22 J/cm(2) at 1064 nm. Our results indicate that new particle formation proceeds via (1) vaporization of small carbon clusters by thermal or photolytic mechanisms, followed by homogeneous nucleation, (2) heterogeneous nucleation of vaporized carbon clusters onto material ablated from primary particles, or (3) both processes.

  12. Near-edge X-ray absorption fine structure study of disordering in Gd2(Ti1-yZry)2O7 pyrochlores.

    Science.gov (United States)

    Nachimuthu, Ponnusamy; Thevuthasan, Suntharampillai; Adams, Evan M; Weber, William J; Begg, Bruce D; Mun, Bongjin S; Shuh, David K; Lindle, Dennis W; Gullikson, Eric M; Perera, Rupert C C

    2005-02-01

    Disorder in Gd2(Ti(1-y)Zry)2O7 pyrochlores, for y = 0.0-1.0, is investigated by Ti 2p and O 1s near-edge X-ray absorption fine structure spectroscopy. Ti(4+) ions are found to occupy octahedral sites in Gd2Ti2O7 with a tetragonal distortion induced by vacant oxygen sites. As Zr substitutes for Ti, the tetragonal distortion decreases, and Zr coordination increases from 6 to 8. The migration of oxygen ions from 48f or 8b sites to vacant 8a sites compensate for the increased Zr coordination, thereby reducing the number of vacant 8a sites, which further reduces the tetragonal distortion and introduces more disorder around Ti. This is evidence for simultaneous cation disorder with anion migration.

  13. Multiple-Scattering Approaches to Near-Edge X-Ray Absorption Fine Structure of N2O/Cu(100)

    Institute of Scientific and Technical Information of China (English)

    WU Tai-Quan; TANG Jing-Chang; SHEN Shao-Lai; CAO Song; LI Hai-Yang

    2004-01-01

    @@ The nitrogen 1 s near-edge x-ray absorption fine structure (NEXAFS) spectra of the N2 O adsorbed on the Cu(100) surface have been studied by multiple-scattering cluster (MSC) and self-consistent field DV-Xα methods. It is shown that the N2O molecule is adsorbed on the hollow site with the adsorption height h = 3.0±0.1 A. The MSC calculation confirmed by a DV-Xα analysis has revealed the physical cause of the weak feature in the NEXAFS spectra mentioned above, which originates from the 1s core electrons of the centre and terminal nitrogen atoms transiting into the unoccupied σ* orbital of the N2O molecule.

  14. Communication: Near edge x-ray absorption fine structure spectroscopy of aqueous adenosine triphosphate at the carbon and nitrogen K-edges.

    Science.gov (United States)

    Kelly, Daniel N; Schwartz, Craig P; Uejio, Janel S; Duffin, Andrew M; England, Alice H; Saykally, Richard J

    2010-09-14

    Near edge x-ray absorption fine structure (NEXAFS) spectroscopy at the nitrogen and carbon K-edges was used to study the hydration of adenosine triphosphate in liquid microjets. The total electron yield spectra were recorded as a function of concentration, pH, and the presence of sodium, magnesium, and copper ions (Na(+)/Mg(2+)/Cu(2+)). Significant spectral changes were observed upon protonation of the adenine ring, but not under conditions that promote π-stacking, such as high concentration or presence of Mg(2+), indicating that NEXAFS is insensitive to the phenomenon. Intramolecular inner-sphere association of Cu(2+) did create observable broadening of the nitrogen spectrum, whereas outer-sphere association with Mg(2+) did not.

  15. Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution.

    Science.gov (United States)

    Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro; Saitoh, Yuji

    2014-08-07

    The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5'-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5'-monophosphate, and adenosine 5'-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

  16. X-ray-absorption near-edge structure of 3d transition elements in tetrahedral coordination: The effect of bond-length variation

    Science.gov (United States)

    Bianconi, A.; Fritsch, E.; Calas, G.; Petiau, J.

    1985-09-01

    The x-ray-absorption near-edge structure (XANES) of transition elements in tetrahedral coordination in crystals and glasses has been studied. We have identified the XANES features in the continuum that can be assigned to multiple scattering within the first coordination shell. The energy positions Er of the XANES peaks in the continuum follow the rule (Er-Eb)d2= const, where Eb is the energy of the prepeak, defined as the first core excitation to the bound antibonding state of T2 symmetry, and d is the interatomic distance. This plot allows us to determine the tetrahedral coordination of a vanadium impurity in a SiO2 glass and to get an estimation of the vanadium-oxygen distance (1.77+/-0.05 Å).

  17. Multiple-Scattering of Near-Edge x-ray Absorption Fine Structure of Sulphur-Passivated InP(100) Surface

    Institute of Scientific and Technical Information of China (English)

    曹松; 唐景昌; 沈少来; 陈更生; 马丹

    2003-01-01

    We use the multiple-scattering cluster method to calculate the sulphur 1s near-edge x-ray absorption fine structure (NEXAFS) of S-passivated InP(100) surface. The physical origins of the resonances in the NEXAFS have been unveiled. It is shown that the most important resonance is attributed to the photoelectron scattering between the central sulphur and the nearest indium atoms. The studies show that two S-S dimers with the bond lengths of 2.05 A and 3.05 A coexist in the surface, meanwhile the bridge and antibridge site adsorption of single S could not be ruled out. We support the scanning tunnelling microscopy result that the S-passivated InP(100) surface exhibits significant disorder.

  18. X-ray-absorption near-edge structure of 3d transition elements in tetrahedral coordination: The effect of bond-length variation

    Energy Technology Data Exchange (ETDEWEB)

    Bianconi, A.; Fritsch, E.; Calas, G.; Petiau, J.

    1985-09-15

    The x-ray-absorption near-edge structure (XANES) of transition elements in tetrahedral coordination in crystals and glasses has been studied. We have identified the XANES features in the continuum that can be assigned to multiple scattering within the first coordination shell. The energy positions E/sub r/ of the XANES peaks in the continuum follow the rule (E/sub r/-E/sub b/)d/sup 2/ = const, where E/sub b/ is the energy of the prepeak, defined as the first core excitation to the bound antibonding state of T/sub 2/ symmetry, and d is the interatomic distance. This plot allows us to determine the tetrahedral coordination of a vanadium impurity in a SiO/sub 2/ glass and to get an estimation of the vanadium-oxygen distance (1.77 +- 0.05 A).

  19. Near-edge X-ray absorption fine structure studies of Cr{sub 1−x}M{sub x}N coatings

    Energy Technology Data Exchange (ETDEWEB)

    Mahbubur Rahman, M. [School of Engineering and Information Technology, Murdoch University, Murdoch, WA 6150 (Australia); Department of Physics, Jahangirnagar University, Savar, Dhaka 1342 (Bangladesh); Duan, Alex [School of Chemistry, The University of Melbourne, Parkville, VIC 3010 (Australia); Jiang, Zhong-Tao, E-mail: Z.Jiang@murdoch.edu.au [School of Engineering and Information Technology, Murdoch University, Murdoch, WA 6150 (Australia); Xie, Zonghan [School of Mechanical Engineering, University of Adelaide, SA 5005 (Australia); School of Engineering, Edith Cowan University, WA 6027 (Australia); Wu, Alex [School of Chemistry, The University of Melbourne, Parkville, VIC 3010 (Australia); Amri, Amun [Department of Chemical Engineering, Riau University, Pekanbaru (Indonesia); Cowie, Bruce [Australian Synchrotron, 800 Blackburn Rd., Clayton, VIC 3168 (Australia); Yin, Chun-Yang [Chemical and Analytical Sciences, Murdoch University, Murdoch, WA 6150 (Australia)

    2013-11-25

    Highlights: •Al or Si is doped on CrN and AlN coatings using magnetron sputtering system. •NEXAFS analysis is conducted to measure the Al and Si K-edges, and chromium L-edge. •Structural evolution of CrN matrix with addition of Al or Si element is investigated. -- Abstract: Cr{sub 1−x}M{sub x}N coatings, with doping concentrations (Si or Al) varying from 14.3 to 28.5 at.%, were prepared on AISI M2 tool steel substrates using a TEER UDP 650/4 closed field unbalanced magnetron sputtering system. Near-edge X-ray absorption fine structure (NEXAFS) characterization was carried out to measure the aluminum and silicon K-edges, as well as chromium L-edge, in the coatings. Two soft X-ray techniques, Auger electron yield (AEY) and total fluorescence yield (TFY), were employed to investigate the surface and inner structural properties of the materials in order to understand the structural evolution of CrN matrix with addition of Al (or Si) elements. Investigations on the local bonding states and grain boundaries of the coatings, using NEXAFS technique, provide significant information which facilitates understanding of the local electronic structure of the atoms and shed light on the origins of the high mechanical strength and oxidation resistance of these technologically important coatings.

  20. Iron speciation in human cancer cells by K-edge total reflection X-ray fluorescence-X-ray absorption near edge structure analysis

    Energy Technology Data Exchange (ETDEWEB)

    Polgari, Zs. [Eoetvoes Lorand University, Institute of Chemistry, Department of Analytical Chemistry, Laboratory of Environmental Chemistry and Bioanalytics, P.O. Box 32, H-1518, Budapest (Hungary); Meirer, F. [Institute of Atomic and Subatomic Physics, Vienna University of Technology, Vienna (Austria); MiNALab, CMM-irst, Fondazione Bruno Kessler, Povo, Trento (Italy); Sasamori, S.; Ingerle, D. [Institute of Atomic and Subatomic Physics, Vienna University of Technology, Vienna (Austria); Pepponi, G. [MiNALab, CMM-irst, Fondazione Bruno Kessler, Povo, Trento (Italy); Streli, C. [Institute of Atomic and Subatomic Physics, Vienna University of Technology, Vienna (Austria); Rickers, K. [Hamburger Synchrotronstrahlungslabor at DESY, Hamburg (Germany); Reti, A.; Budai, B. [Department of Clinical Research, National Institute of Oncology, Budapest (Hungary); Szoboszlai, N. [Eoetvoes Lorand University, Institute of Chemistry, Department of Analytical Chemistry, Laboratory of Environmental Chemistry and Bioanalytics, P.O. Box 32, H-1518, Budapest (Hungary); Zaray, G., E-mail: zaray@ludens.elte.hu [Eoetvoes Lorand University, Institute of Chemistry, Department of Analytical Chemistry, Laboratory of Environmental Chemistry and Bioanalytics, P.O. Box 32, H-1518, Budapest (Hungary)

    2011-03-15

    X-ray absorption near edge structure (XANES) analysis in combination with synchrotron radiation induced total reflection X-ray fluorescence (SR-TXRF) acquisition was used to determine the oxidation state of Fe in human cancer cells and simultaneously their elemental composition by applying a simple sample preparation procedure consisting of pipetting the cell suspension onto the quartz reflectors. XANES spectra of several inorganic and organic iron compounds were recorded and compared to that of different cell lines. The XANES spectra of cells, independently from the phase of cell growth and cell type were very similar to that of ferritin, the main Fe store within the cell. The spectra obtained after CoCl{sub 2} or NiCl{sub 2} treatment, which could mimic a hypoxic state of cells, did not differ noticeably from that of the ferritin standard. After 5-fluorouracil administration, which could also induce an oxidative-stress in cells, the absorption edge position was shifted toward higher energies representing a higher oxidation state of Fe. Intense treatment with antimycin A, which inhibits electron transfer in the respiratory chain, resulted in minor changes in the spectrum, resembling rather the N-donor Fe-{alpha},{alpha}'-dipyridyl complex at the oxidation energy of Fe(III), than ferritin. The incorporation of Co and Ni in the cells was followed by SR-TXRF measurements.

  1. INVESTIGATION OF BONDING IN NANO-SiO2 BY Si L2,3 X-RAY ABSORPTION NEAR-EDGE STRUCTURE SPECTROSCOPY

    Institute of Scientific and Technical Information of China (English)

    Z.Y. Wu; K. Ibrahim; G. Li; J. Zhang; F.Q. Liu; M.I. Abbas; R. Hu; H.J. Qian; F.Q. Tang

    2001-01-01

    The Si L2,3 X-ray absorption near-edge structure (XANES) can be used to probe thelocal structure around Si and derive electronic information of the unoccupied s- andd-like partial density of states in nano-size SiO2. We present Si L2,3-edge for threedifferent size silicates acquired by total electron yield (TEY) at the photoemission sta-tion of Beijing Synchrotron Radiation Facility (BSRF). The Si L2,3-edge spectra areinterpreted based on ab initio full multiple-scattering (MS) calculation. The Si L2.3-edge of nano-size materials has XANES similar to that of a-quartz. The similaritiesbetween the Si L2.3-edge shapes attest to a common molecular-orbital picture of theirSi-O bonding and the same coordination state. However, a considerable broadeningof Si L2,3-edge XANES spectra as decrease of particle size is also an indicative ofpolyhedral distortions.

  2. X-ray absorption near-edge structure study on the configuration of Cu 2+ /histidine complexes at different pH values

    Science.gov (United States)

    Mei-Juan, Yu; Yu, Wang; Wei, Xu

    2016-04-01

    The local configurations around metal ions in metalloproteins are of great significance for understanding their biological functions. Cu2+/histidine (His) is a typical complex existing in many metalloproteins and plays an important role in lots of physiological functions. The three-dimensional (3D) structural configurations of Cu2+/His complexes at different pH values (2.5, 6.5, and 8.5) are quantitatively determined by x-ray absorption near-edge structure (XANES). Generally Cu2+/His complex keeps an octahedral configuration consisting of oxygen atoms from water molecules and oxygen or nitrogen atoms from histidine molecules coordinated around Cu2+. It is proved in this work that the oxygen atoms from water molecules, when increasing the pH value from acid to basic value, are gradually substituted by the Ocarboxyl, Nam, and Nim from hisitidine molecules. Furthermore, the symmetries of Cu2+/His complexes at pH 6.5 and pH 8.5 are found to be lower than at pH 2.5. Project supported by the National Natural Science Foundation of China (Grant No. 11205186).

  3. Identification of sources of lead in the atmosphere by chemical speciation using X-ray absorption near-edge structure (XANES) spectroscopy.

    Science.gov (United States)

    Sakata, Kohei; Sakaguchi, Aya; Tanimizu, Masaharu; Takaku, Yuichi; Yokoyama, Yuka; Takahashi, Yoshio

    2014-02-01

    Sources of Pb pollution in the local atmosphere together with Pb species, major ions, and heavy metal concentrations in a size-fractionated aerosol sample from Higashi-Hiroshima (Japan) have been determined by X-ray absorption near-edge structure (XANES) spectroscopy, ion chromatography, and ICP-MS/AES, respectively. About 80% of total Pb was concentrated in fine aerosol particles. Lead species in the coarse aerosol particles were PbC2O4, 2PbCO3 Pb(OH)2, and Pb(NO3)2, whereas Pb species in the fine aerosol particles were PbC2O4, PbSO4, and Pb(NO3)2. Chemical speciation and abundance data suggested that the source of Pb in the fine aerosol particles was different from that of the coarse ones. The dominant sources of Pb in the fine aerosol particles were judged to be fly ash from a municipal solid waste incinerator and heavy oil combustion. For the coarse aerosol particles, road dust was considered to be the main Pb source. In addition to Pb species, elemental concentrations in the aerosols were also determined. The results suggested that Pb species in size-fractionated aerosols can be used to identify the origin of aerosol particles in the atmosphere as an alternative to Pb isotope ratio measurement.

  4. Nitrogen K-edge X-ray absorption near edge structure (XANES) spectra of purine-containing nucleotides in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Shimada, Hiroyuki; Fukao, Taishi; Minami, Hirotake; Ukai, Masatoshi [Department of Applied Physics, Tokyo University of Agriculture and Technology, Koganei-shi, Tokyo 184-8588 (Japan); Fujii, Kentaro; Yokoya, Akinari [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Fukuda, Yoshihiro; Saitoh, Yuji [Synchrotron Radiation Research Center, Japan Atomic Energy Agency, Sayo-gun, Hyougo 679-5148 (Japan)

    2014-08-07

    The N K-edge X-ray absorption near edge structure (XANES) spectra of the purine-containing nucleotide, guanosine 5{sup ′}-monophosphate (GMP), in aqueous solution are measured under various pH conditions. The spectra show characteristic peaks, which originate from resonant excitations of N 1s electrons to π* orbitals inside the guanine moiety of GMP. The relative intensities of these peaks depend on the pH values of the solution. The pH dependence is explained by the core-level shift of N atoms at specific sites caused by protonation and deprotonation. The experimental spectra are compared with theoretical spectra calculated by using density functional theory for GMP and the other purine-containing nucleotides, adenosine 5{sup ′}-monophosphate, and adenosine 5{sup ′}-triphosphate. The N K-edge XANES spectra for all of these nucleotides are classified by the numbers of N atoms with particular chemical bonding characteristics in the purine moiety.

  5. Sulfur species in source rock bitumen before and after hydrous pyrolysis determined by X-ray absorption near-edge structure

    Science.gov (United States)

    Bolin, Trudy B.; Birdwell, Justin E.; Lewan, Michael; Hill, Ronald J.; Grayson, Michael B.; Mitra-Kirtley, Sudipa; Bake, Kyle D.; Craddock, Paul R.; Abdallah, Wael; Pomerantz, Andrew E.

    2016-01-01

    The sulfur speciation of source rock bitumen (chloroform-extractable organic matter in sedimentary rocks) was examined using sulfur K-edge X-ray absorption near-edge structure (XANES) spectroscopy for a suite of 11 source rocks from around the world. Sulfur speciation was determined for both the native bitumen in thermally immature rocks and the bitumen produced by thermal maturation of kerogen via hydrous pyrolysis (360 °C for 72 h) and retained within the rock matrix. In this study, the immature bitumens had higher sulfur concentrations than those extracted from samples after hydrous pyrolysis. In addition, dramatic and systematic evolution of the bitumen sulfur moiety distributions following artificial thermal maturation was observed consistently for all samples. Specifically, sulfoxide sulfur (sulfur double bonded to oxygen) is abundant in all immature bitumen samples but decreases substantially following hydrous pyrolysis. The loss in sulfoxide sulfur is associated with a relative increase in the fraction of thiophene sulfur (sulfur bonded to aromatic carbon) to the extent that thiophene is the dominant sulfur form in all post-pyrolysis bitumen samples. This suggests that sulfur moiety distributions might be used for estimating thermal maturity in source rocks based on the character of the extractable organic matter.

  6. Near-Edge X-Ray Absorption Fine Structure of Ultrananocrystalline Diamond/Hydrogenated Amorphous Carbon Films Prepared by Pulsed Laser Deposition

    Directory of Open Access Journals (Sweden)

    Shinya Ohmagari

    2009-01-01

    Full Text Available The atomic bonding configuration of ultrananocrystalline diamond (UNCD/hydrogenated amorphous carbon (a-C:H films prepared by pulsed laser ablation of graphite in a hydrogen atmosphere was examined by near-edge X-ray absorption fine structure spectroscopy. The measured spectra were decomposed with simple component spectra, and they were analyzed in detail. As compared to the a-C:H films deposited at room substrate-temperature, the UNCD/a-C:H and nonhydrogenated amorphous carbon (a-C films deposited at a substrate-temperature of 550∘C exhibited enhanced ∗ and ∗C≡C peaks. At the elevated substrate-temperature, the ∗ and ∗C≡C bonds formation is enhanced while the ∗C–H and ∗C–C bonds formation is suppressed. The UNCD/a-C:H film showed a larger ∗C–C peak than the a-C film deposited at the same elevated substrate-temperature in vacuum. We believe that the intense ∗C–C peak is evidently responsible for UNCD crystallites existence in the film.

  7. Combined Speciation Analysis by X-ray Absorption Near-Edge Structure Spectroscopy, Ion Chromatography, and Solid-Phase Microextraction Gas Chromatography-Mass Spectrometry To Evaluate Biotreatment of Concentrated Selenium Wastewaters

    NARCIS (Netherlands)

    Lenz, M.; Hullebusch, van E.D.; Farges, F.; Nikitenko, S.; Corvini, P.F.X.; Lens, P.N.L.

    2011-01-01

    In this study we evaluate the potential of anaerobic granular sludge as an inoculum for the bioremediation of selenium-contaminated waters using species-specific analytical methods. Solid species formed by microbial reduction were investigated using X-ray absorption near-edge structure (XANES) spect

  8. Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy for mapping nano-scale distribution of organic carbon forms in soil: Application to black carbon particles

    Science.gov (United States)

    Lehmann, Johannes; Liang, Biqing; Solomon, Dawit; Lerotic, Mirna; LuizãO, Flavio; Kinyangi, James; SchäFer, Thorsten; Wirick, Sue; Jacobsen, Chris

    2005-03-01

    Small-scale heterogeneity of organic carbon (C) forms in soils is poorly quantified since appropriate analytical techniques were not available up to now. Specifically, tools for the identification of functional groups on the surface of micrometer-sized black C particles were not available up to now. Scanning Transmission X-ray Microscopy (STXM) using synchrotron radiation was used in conjunction with Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy to investigate nano-scale distribution (50-nm resolution) of C forms in black C particles and compared to synchrotron-based FTIR spectroscopy. A new embedding technique was developed that did not build on a C-based embedding medium and did not pose the risk of heat damage to the sample. Elemental sulfur (S) was melted to 220°C until it polymerized and quenched with liquid N2 to obtain a very viscous plastic S in which the black C could be embedded until it hardened to a noncrystalline state and was ultrasectioned. Principal component and cluster analysis followed by singular value decomposition was able to resolve distinct areas in a black carbon particle. The core of the studied biomass-derived black C particles was highly aromatic even after thousands of years of exposure in soil and resembled the spectral characteristics of fresh charcoal. Surrounding this core and on the surface of the black C particle, however, much larger proportions of carboxylic and phenolic C forms were identified that were spatially and structurally distinct from the core of the particle. Cluster analysis provided evidence for both oxidation of the black C particle itself as well as adsorption of non-black C. NEXAFS spectroscopy has great potential to allow new insight into black C properties with important implications for biogeochemical cycles such as mineralization of black C in soils and sediments, and adsorption of C, nutrients, and pollutants as well as transport in the geosphere, hydrosphere, and atmosphere.

  9. Characterization of Functionalized Self-Assembled Monolayers and Surface-Attached Interlocking Molecules Using Near-Edge X-ray Absorption Fine Structure Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Willey, Trevor M. [Univ. of California, Davis, CA (United States)

    2004-04-01

    Quantitative knowledge of the fundamental structure and substrate binding, as well as the direct measurement of conformational changes, are essential to the development of self-assembled monolayers (SAMs) and surface-attached interlocking molecules, catenanes and rotaxanes. These monolayers are vital to development of nano-mechanical, molecular electronic, and biological/chemical sensor applications. This dissertation investigates properties of functionalized SAMs in sulfur-gold based adsorbed molecular monolayers using quantitative spectroscopic techniques including near-edge x-ray absorption fine structure spectroscopy (NEXAFS) and x-ray photoelectron spectroscopy (XPS). The stability of the gold-thiolate interface is addressed. A simple model SAM consisting of dodecanethiol adsorbed on Au(111) degrades significantly in less than 24 hours under ambient laboratory air. S 2p and O 1s XPS show the gold-bound thiolates oxidize to sulfinates and sulfonates. A reduction of organic material on the surface and a decrease in order are observed as the layer degrades. The effect of the carboxyl vs. carboxylate functionalization on SAM structure is investigated. Carboxyl-terminated layers consisting of long alkyl-chain thiols vs. thioctic acid with short, sterically separated, alkyl groups are compared and contrasted. NEXAFS shows a conformational change, or chemical switchability, with carboxyl groups tilted over and carboxylate endgroups more upright. Surface-attached loops and simple surface-attached rotaxanes are quantitatively characterized, and preparation conditions that lead to desired films are outlined. A dithiol is often insufficient to form a molecular species bound at each end to the substrate, while a structurally related disulfide-containing polymer yields surface-attached loops. Similarly, spectroscopic techniques show the successful production of a simple, surface-attached rotaxane that requires a ''molecular riveting'' step to hold the

  10. Infrared and X-ray Absorption Near Edge Structure Spectroscopy Analyses of the Titan Haze Simulation (THS) Aerosols Produced at Low Temperature (200 K)

    Science.gov (United States)

    Sciamma-O'Brien, Ella; Salama, Farid

    2016-10-01

    We present our latest results on the Titan Haze Simulation (THS) experiment developed on the COSmIC simulation chamber at NASA Ames. In Titan's atmosphere, a complex organic chemistry induced by UV radiation and electron bombardment occurs between N2 and CH4 and leads to the production of larger molecules and solid aerosols. In the THS, Titan's chemistry is simulated by pulsed plasma in the stream of a supersonic expansion, at Titan-like temperature (200 K). The residence time of the gas in the pulsed plasma discharge is ~3 µs, hence the chemistry is truncated allowing us to probe the first and intermediate steps of the chemistry, by adding heavier precursors into the initial N2-CH4 gas mixture. Experiments have been performed in different gas mixtures from the simpler N2-CH4 (98:2 and 95:5), to more complex mixtures: N2-CH4-C2H2 (91:5:4 and 94.5:5:0.5), N2-CH4-C6H6 (90:5:5) and N2-CH4-C2H2-C6H6 (86:5:4:5). Both the gas and solid phases have been analyzed using a combination of in situ and ex situ diagnostics.A recent mass spectrometry analysis of the gas phase demonstrated that the THS is a unique tool to monitor the different steps of the N2-CH4 chemistry [1]. The results of the solid phase study are consistent with the chemical growth evolution observed in the gas phase. The solid phase products are in the form of grains produced in volume and not from interaction on the substrate's surface. Scanning Electron Microscopy images have shown that more complex mixtures produce larger aggregates (100-500 nm in N2-CH4, up to 5 µm in N2-CH4-C2H2-C6H6). Moreover, the morphology of the grains seems to depend on the precursors, a finding that could have an impact on Titan haze microphysical models. We will present the latest results of the infrared and x-ray absorption near edge structure spectroscopic measurements that have been performed on all four mixtures. These results provide information on the nature of the different functional groups present in our samples as

  11. Correlation of O (1s) and Fe (2p) near edge x-ray absorption fine structure spectra and electrical conductivity of La1-xSrxFe0.75Ni0.25O3-δ

    Science.gov (United States)

    Erat, Selma; Braun, Artur; Ovalle, Alejandro; Piamonteze, Cinthia; Liu, Zhi; Graule, Thomas; Gauckler, Ludwig J.

    2009-10-01

    A-site substitution of La3+ by Sr2+ in polaron conducting ABO3-type perovskite La1-xSrxFe0.75Ni0.25O3-δ causes oxidation of Fe3+ toward Fe4+ and formation of conducting electron holes, as evidenced by Fe (2p) and O (1s) near edge x-ray absorption fine structure spectra. Hole doping is reflected by linear variation of the prepeak ratio eg(↑)/[t2g(↓)+eg(↓)] of oxygen spectra, along with increased conductivity. The significant increase in conductivity due to NiO doping in La1-xSrxFeO3-δ is caused by increased overlap between Fe (3d) and O (2p) and charge transfer from the O (2p) to the Ni (3d) states, as concluded from near edge x-ray absorption fine structure spectra and ligand field multiplet calculations.

  12. Electronic structure and optical properties of CdS{sub x}Se{sub 1−x} solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

    Energy Technology Data Exchange (ETDEWEB)

    Murphy, M. W. [DESY (Deutsches Elektronen-Synchrotron), FS-PEX, Notkestrasse 85, 22607 Hamburg (Germany); Yiu, Y. M., E-mail: yyiu@uwo.ca; Sham, T. K. [Department of Chemistry, University of Western Ontario, London, ON N6A5B7 (Canada); Ward, M. J. [Cornell High Energy Synchrotron Source (CHESS), Cornell University, Ithaca, NY 14853 (United States); Liu, L. [Institute of Functional Nano and Soft Materials (FUNSOM) and Soochow University-Western University Center for Synchrotron Radiation Research, Soochow University, Suzhou, Jiangsu, 215123 (China); Hu, Y. [Canadian Light Source, University of Saskatchewan, Saskatoon, SK S7N2V3 (Canada); Zapien, J. A. [Center Of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Liu, Yingkai [Institute of Physics and Electronic Information, Yunnan Normal University, Kunming, Yunnan, 650500 (China)

    2014-11-21

    The electronic structure and optical properties of a series of iso-electronic and iso-structural CdS{sub x}Se{sub 1−x} solid solution nanostructures have been investigated using X-ray absorption near edge structure, extended X-ray absorption fine structure, and X-ray excited optical luminescence at various absorption edges of Cd, S, and Se. It is found that the system exhibits compositions, with variable local structure in-between that of CdS and CdSe accompanied by tunable optical band gap between that of CdS and CdSe. Theoretical calculation using density functional theory has been carried out to elucidate the observations. It is also found that luminescence induced by X-ray excitation shows new optical channels not observed previously with laser excitation. The implications of these observations are discussed.

  13. Element distribution and iron speciation in mature wheat grains (Triticum aestivum L.) using synchrotron X-ray fluorescence microscopy mapping and X-ray absorption near-edge structure (XANES) imaging.

    Science.gov (United States)

    De Brier, Niels; Gomand, Sara V; Donner, Erica; Paterson, David; Smolders, Erik; Delcour, Jan A; Lombi, Enzo

    2016-08-01

    Several studies have suggested that the majority of iron (Fe) and zinc (Zn) in wheat grains are associated with phytate, but a nuanced approach to unravel important tissue-level variation in element speciation within the grain is lacking. Here, we present spatially resolved Fe-speciation data obtained directly from different grain tissues using the newly developed synchrotron-based technique of X-ray absorption near-edge spectroscopy imaging, coupling this with high-definition μ-X-ray fluorescence microscopy to map the co-localization of essential elements. In the aleurone, phosphorus (P) is co-localized with Fe and Zn, and X-ray absorption near-edge structure imaging confirmed that Fe is chelated by phytate in this tissue layer. In the crease tissues, Zn is also positively related to P distribution, albeit less so than in the aleurone. Speciation analysis suggests that Fe is bound to nicotianamine rather than phytate in the nucellar projection, and that more complex Fe structures may also be present. In the embryo, high Zn concentrations are present in the root and shoot primordium, co-occurring with sulfur and presumably bound to thiol groups. Overall, Fe is mainly concentrated in the scutellum and co-localized with P. This high resolution imaging and speciation analysis reveals the complexity of the physiological processes responsible for element accumulation and bioaccessibility.

  14. X-ray absorption near-edge structure (XANES) studies on Sb-doped Bi2UO6 at Bi and U edges

    Science.gov (United States)

    Yadav, A. K.; Misra, N. L.; Dhara, Sangita; Phatak, Rohan; Poswal, A. K.; Jha, S. N.; Bhattacharyya, D.

    2013-02-01

    X-ray absorption spectroscopy (XAS) measurements at Bi and U LIII edges with synchrotron radiation have been carried out on Bi2-xSbxUO6 samples for x= 0.04, 0.08, 0.12, 0.16 and 0.40 which are possible by-products of Bi based coolant and Uranium based fuels in advanced high temperature nuclear reactors. The chemical shift of the Bi absorption edges in the samples have been determined accurately from the XANES region of the X-ray absorption spectra and have been explained in terms of the difference in electronegativity values of Sb and Bi. The chemical shift of absorption edges show systematic variation only upto x = 0.08 (i.e., 4% Sb doping), which shows that the Sb enter in the matrix properly up to 4% doping concentration. The local structure of U is found to remain unchanged on Sb doping indicating clearly that Sb dopants preferably replace Bi atoms.

  15. Structure analyses using X-ray photoelectron spectroscopy and X-ray absorption near edge structure for amorphous MS3 (M: Ti, Mo) electrodes in all-solid-state lithium batteries

    Science.gov (United States)

    Matsuyama, Takuya; Deguchi, Minako; Mitsuhara, Kei; Ohta, Toshiaki; Mori, Takuya; Orikasa, Yuki; Uchimoto, Yoshiharu; Kowada, Yoshiyuki; Hayashi, Akitoshi; Tatsumisago, Masahiro

    2016-05-01

    Electronic structure changes of sulfurs in amorphous TiS3 and MoS3 for positive electrodes of all-solid-state lithium batteries are examined by X-ray photoelectron spectroscopy (XPS) and the X-ray absorption near edge structure (XANES). The all-solid-state cell with amorphous TiS3 electrode shows the reversible capacity of about 510 mAh g-1 for 10 cycles with sulfur-redox in amorphous TiS3 during charge-discharge process. On the other hand, the cell with amorphous MoS3 shows the 1st reversible capacity of about 720 mAh g-1. The obtained capacity is based on the redox of both sulfur and molybdenum in amorphous MoS3. The irreversible capacity of about 50 mAh g-1 is observed at the 1st cycle, which is attributed to the irreversible electronic structure change of sulfur during the 1st cycle. The electronic structure of sulfur in amorphous MoS3 after the 10th charge is similar to that after the 1st charge. Therefore, the all-solid-state cell with amorphous MoS3 electrode shows relatively good cyclability after the 1st cycle.

  16. Probing cation antisite disorder in Gd2 Ti2 O7 pyrochlore by site-specific near-edge x-ray-absorption fine structure and x-ray photoelectron spectroscopy

    Science.gov (United States)

    Nachimuthu, P.; Thevuthasan, S.; Engelhard, M. H.; Weber, W. J.; Shuh, D. K.; Hamdan, N. M.; Mun, B. S.; Adams, E. M.; McCready, D. E.; Shutthanandan, V.; Lindle, D. W.; Balakrishnan, G.; Paul, D. M.; Gullikson, E. M.; Perera, R. C. C.; Lian, J.; Wang, L. M.; Ewing, R. C.

    2004-09-01

    Disorder in Gd2Ti2O7 is investigated by near-edge x-ray-absorption fine structure (NEXAFS) and x-ray photoelectron spectroscopy (XPS). NEXAFS shows Ti4+ ions occupy octahedral sites with a tetragonal distortion induced by vacant oxygen sites. O1s XPS spectra obtained with a charge neutralization system from Gd2Ti2O7(100) and the Gd2Ti2O7 pyrochlore used by Chen [Phys. Rev. Lett. 88, 105901 (2002)], both yielded a single peak, unlike the previous result on the latter that found two peaks. The current results give no evidence for an anisotropic distribution of Ti and O. The extra features reported in the aforementioned communication resulted from charging effects and incomplete surface cleaning. Thus, a result confirming the direct observation of simultaneous cation-anion antisite disordering and lending credence to the split vacancy model has been clarified.

  17. Transient and near-edge absorption in YVO{sub 4} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Millers, D.; Pankratov, V.; Grigorjeva, L. [Institute of Solid State Physics, University of Latvia, Riga (Latvia); Yochum, H.M. [Department of Physics and Engineering, Sweet Briar College, VA (United States); Potera, P. [Mat-Phys Department, Institute of Physics, University of Rzeszow (Poland)

    2007-03-15

    The process of near-edge absorption annealing in air was studied up to 1500C in YVO{sub 4}. In this annealing process, two stages with activation energies of 0.16 eV and 0.38 eV were obtained. (Should combine to make this one paragraph)In addition to the annealing study, the transient absorption induced by pulsed electron beam excitation (270 keV, 8 ns) was completed on a set of YVO{sub 4} samples with different near-edge absorption levels in the spectral region 3.2-3.5 eV. The spectral range from {proportional_to}1.25 eV up to 3.0 eV is covered by strong transient absorption. Transient absorption spectra show at least three broad overlapping bands ({proportional_to}1.3 eV, {proportional_to}2.0 eV and {proportional_to}3.0 eV). The 3 eV peak position is close to the near-edge absorption band and correlation between transient absorption bands and absorption due to stable colour centers was studied. It is suggested that absorption bands at {proportional_to}1.3 eV and {proportional_to}2.0 eV are due to electron and hole polarons, correspondingly. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. X-ray absorption near-edge structure of chromium ions in {alpha}-Al{sub 2}O{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Wongkokua, W; Pongkrapan, S; Dararutana, P; Wathanakul, P [Gemmology and Mineral Sciences Special Research Unit, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand); T-Thienprasert, J, E-mail: pwathanakul@gmail.co [School of Physics, Suranaree University of Technology, Nakorn-Ratchasima 30000 (Thailand)

    2009-09-01

    Both synthetic and natural {alpha}-Al{sub 2}O{sub 3} samples with different Cr concentrations were investigated by XANES. The Cr contents were analyzed using LA-ICP-MS technique prior to this experiment. XANES spectra combined with first principle calculations showed the transformation from {alpha}-Al{sub 2}O{sub 3}:Cr{sup 3+} to {alpha}-Al{sub 2}O{sub 3}:Cr{sup 3+},Cr{sup 3+} or {alpha}-Cr{sub 2}O{sub 3} as the Cr-Cr content increased. The absorption transformation could be resulted from the change of environment around Cr{sup 3+} ions, i.e., the Al-O-Cr bonds decreased while the Cr-O-Cr bonds increased. Significant differences in XANES line shapes observed for synthetic and natural {alpha}-Al{sub 2}O{sub 3} samples suggested the differences in local environments around Cr ions in both samples. The XANES line shape of {alpha}-Al{sub 2}O{sub 3}:Cr{sup 3+},Cr{sup 3+} or Cr ion pairs corresponded to the Cr content, which was also confirmed by the intensity ratios between N{sub 2}-line and sideband S of R-lines of photoluminescence spectra.

  19. Quantitative investigation of two metallohydrolases by X-ray absorption spectroscopy near-edge spectroscopy

    Science.gov (United States)

    Zhao, W.; Chu, W. S.; Yang, F. F.; Yu, M. J.; Chen, D. L.; Guo, X. Y.; Zhou, D. W.; Shi, N.; Marcelli, A.; Niu, L. W.; Teng, M. K.; Gong, W. M.; Benfatto, M.; Wu, Z. Y.

    2007-09-01

    The last several years have witnessed a tremendous increase in biological applications using X-ray absorption spectroscopy (BioXAS), thanks to continuous advancements in synchrotron radiation (SR) sources and detector technology. However, XAS applications in many biological systems have been limited by the intrinsic limitations of the Extended X-ray Absorption Fine Structure (EXAFS) technique e.g., the lack of sensitivity to bond angles. As a consequence, the application of the X-ray absorption near-edge structure (XANES) spectroscopy changed this scenario that is now continuously changing with the introduction of the first quantitative XANES packages such as Minut XANES (MXAN). Here we present and discuss the XANES code MXAN, a novel XANES-fitting package that allows a quantitative analysis of experimental data applied to Zn K-edge spectra of two metalloproteins: Leptospira interrogans Peptide deformylase ( LiPDF) and acutolysin-C, a representative of snake venom metalloproteinases (SVMPs) from Agkistrodon acutus venom. The analysis on these two metallohydrolases reveals that proteolytic activities are correlated to subtle conformation changes around the zinc ion. In particular, this quantitative study clarifies the occurrence of the LiPDF catalytic mechanism via a two-water-molecules model, whereas in the acutolysin-C we have observed a different proteolytic activity correlated to structural changes around the zinc ion induced by pH variations.

  20. Quantitative investigation of two metallohydrolases by X-ray absorption spectroscopy near-edge spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, W. [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Chu, W.S.; Yang, F.F.; Yu, M.J.; Chen, D.L.; Guo, X.Y. [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Zhou, D.W.; Shi, N. [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Marcelli, A. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, P.O. Box 13, Frascati 00044 (Italy); Niu, L.W.; Teng, M.K. [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui 230027 (China); Gong, W.M. [Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Benfatto, M. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, P.O. Box 13, Frascati 00044 (Italy); Wu, Z.Y. [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, P.O. Box 13, Frascati 00044 (Italy)], E-mail: wuzy@ihep.ac.cn

    2007-09-21

    The last several years have witnessed a tremendous increase in biological applications using X-ray absorption spectroscopy (BioXAS), thanks to continuous advancements in synchrotron radiation (SR) sources and detector technology. However, XAS applications in many biological systems have been limited by the intrinsic limitations of the Extended X-ray Absorption Fine Structure (EXAFS) technique e.g., the lack of sensitivity to bond angles. As a consequence, the application of the X-ray absorption near-edge structure (XANES) spectroscopy changed this scenario that is now continuously changing with the introduction of the first quantitative XANES packages such as Minut XANES (MXAN). Here we present and discuss the XANES code MXAN, a novel XANES-fitting package that allows a quantitative analysis of experimental data applied to Zn K-edge spectra of two metalloproteins: Leptospira interrogans Peptide deformylase (LiPDF) and acutolysin-C, a representative of snake venom metalloproteinases (SVMPs) from Agkistrodon acutus venom. The analysis on these two metallohydrolases reveals that proteolytic activities are correlated to subtle conformation changes around the zinc ion. In particular, this quantitative study clarifies the occurrence of the LiPDF catalytic mechanism via a two-water-molecules model, whereas in the acutolysin-C we have observed a different proteolytic activity correlated to structural changes around the zinc ion induced by pH variations.

  1. Order-disorder in olivine minerals by synchrotron X-ray absorption near-edge structure (Xane) spectroscopy at the Mg, Fe and Ca K edges

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Z.; Marcelli, A.; Cibin, G. [Istituto Nazionale di Fisica Nucleare, Frascati, RM (Italy). Laboratori Nazionali di Frascati; Mottana, A. [Istituto Nazionale di Fisica Nucleare, Frascati, RM (Italy). Laboratori Nazionali di Frascati; Rome Univ. Roma Tre, Rome (Italy). Dipt. di Scienze Geologiche; Paris, E.; Giuli, G [INFM, Camerino Univ., Camerino, MC (Italy). Dipt. di Scienze della Terra

    1999-07-01

    In this paper, are presented new, high-resolution experimental spectra at the Mg and Fe K edges for the two Fe-Mg end members F o and F a, and for three other olivines. Two are the Ca end members of the family, namely monticellite (Mtc: CaMgSiO4) and kirschsteinite (Krs: CaFeSiO4). The main purpose of this work is to investigate the effects of Mg, Fe, and Ca partition in the Pbnm (or {alpha}) olivine structure on the electronic properties, as well as the relationships that exist between chemical substitutions and features occurring in Xanes spectra. One wants to explore the relationships that intervene between LRO, as determined by XRD, and SRO, as determined by Xanes, on the endmembers and on a well-known intermediate member as well, and deduce from it a model for the behavior of the entire olivine solid-solution system.

  2. Characterization of atmospheric aerosols using Synchroton radiation total reflection X-ray fluorescence and Fe K-edge total reflection X-ray fluorescence-X-ray absorption near-edge structure

    Energy Technology Data Exchange (ETDEWEB)

    Fittschen, U.E.A. [Department of Chemistry, University of Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany)], E-mail: ursula.fittschen@chemie.uni-hamburg.de; Meirer, F. [Atominstitut, Vienna University of Technology, Stadionallee 2, 1020 Wien (Austria)], E-mail: fmeirer@ati.ac.at; Streli, C. [Atominstitut, Vienna University of Technology, Stadionallee 2, 1020 Wien (Austria)], E-mail: streli@ati.ac.at; Wobrauschek, P. [Atominstitut, Vienna University of Technology, Stadionallee 2, 1020 Wien (Austria)], E-mail: wobi@ati.ac.at; Thiele, J. [Department of Chemistry, University of Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany)], E-mail: Julian.Thiele@gmx.de; Falkenberg, G. [Hamburger Synchrotronstrahlungslabor at Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22603 Hamburg (Germany)], E-mail: falkenbe@mail.desy.de; Pepponi, G. [ITC-irst, Via Sommarive 18, 38050 Povo (Trento) (Italy)], E-mail: pepponi@itc.it

    2008-12-15

    In this study a new procedure using Synchrotron total reflection X-ray fluorescence (SR-TXRF) to characterize elemental amounts in atmospheric aerosols down to particle sizes of 0.015 um is presented. The procedure was thoroughly evaluated regarding bounce off effects and blank values. Additionally the potential of total reflection X-ray fluorescence-X-ray absorption near edge structure (SR-TXRF-XANES) for speciation of FeII/III down to amounts of 34 pg in aerosols which were collected for 1 h is shown. The aerosols were collected in the city of Hamburg with a low pressure Berner impactor on Si carriers covered with silicone over time periods of 60 and 20 min each. The particles were collected in four and ten size fractions of 10.0-8.0 {mu}m, 8.0-2.0 {mu}m, 2.0-0.13 {mu}m 0.13-0.015 {mu}m (aerodynamic particle size) and 15-30 nm, 30-60 nm, 60-130 nm, 130-250 nm, 250-500 nm, 0.5-1 {mu}m, 1-2 {mu}m, 2-4 {mu}m, 4-8 {mu}m, 8-16 {mu}m. Prior to the sampling 'bounce off' effects on Silicone and Vaseline coated Si carriers were studied with total reflection X-ray fluorescence. According to the results silicone coated carriers were chosen for the analysis. Additionally, blank levels originating from the sampling device and the calibration procedure were studied. Blank levels of Fe corresponded to 1-10% of Fe in the aerosol samples. Blank levels stemming from the internal standard were found to be negligible. The results from the Synchroton radiation total reflection X-ray fluorescence analysis of the aerosols showed that 20 min of sampling time gave still enough sample material for elemental determination of most elements. For the determination of the oxidation state of Fe in the aerosols different Fe salts were prepared as a reference from suspensions in isopropanol. The results from the Fe K-edge Synchroton radiation total reflection X-ray fluorescence-X-ray absorption near-edge structure analysis of the aerosol samples showed that mainly Fe(III) was present in

  3. [Distribution and speciation of Pb in Arabidopsis thaliana shoot and rhizosphere soil by in situ synchrotron radiation micro X-ray fluorescence and X-ray absorption near edge structure].

    Science.gov (United States)

    Shen, Ya-Ting

    2014-03-01

    In order to investigate plant reacting mechanism with heavy metal stress in organ and tissue level, synchrotron radiation micro X-ray fluorescence (micro-SRXRF) was used to determine element distribution characteristics of K, Ca, Mn, Fe, Cu, Zn, Pb in an Arabidopsis thaliana seedling grown in tailing dam soil taken from a lead-zinc mine exploration area. The results showed a regular distribution characters of K, Ca, Fe, Cu and Zn, while Pb appeared not only in root, but also in a leaf bud which was beyond previously understanding that Pb mainly appeared in plant root. Pb competed with Mn in the distribution of the whole seedling. Pb may cause the increase of oxidative stress in root and leaf bud, and restrict Mn absorption and utilization which explained the phenomenon of seedling death in this tailing damp soil. Speciation of Pb in Arabidopsis thaliana and tailing damp rhizosphere soil were also presented after using PbL3 micro X-ray absorption near edge structure (micro-XANES). By comparison of PbL3 XANES peak shape and peak position between standard samples and rhizosphere soil sample, it was demonstrated that the tailing damp soil was mainly formed by amorphous forms like PbO (64.2%), Pb (OH)2 (28.8%) and Pb3O4 (6.3%) rather than mineral or organic Pb speciations. The low plant bioavailability of Pb demonstrated a further research focusing on Pb absorption and speciation conversion is needed, especially the role of dissolve organic matter in soil which may enhance Pb bioavailability.

  4. Near-edge x-ray absorption fine-structure study of ion-beam-induced phase transformation in Gd2(Ti1-yZry)2O7

    Science.gov (United States)

    Nachimuthu, P.; Thevuthasan, S.; Shutthanandan, V.; Adams, E. M.; Weber, W. J.; Begg, B. D.; Shuh, D. K.; Lindle, D. W.; Gullikson, E. M.; Perera, R. C. C.

    2005-02-01

    The structural and electronic properties of Gd2(Ti1-yZry)2O7 (y =0-1) pyrochlores following a 2.0-MeV Au2+ ion-beam irradiation (˜5.0×1014Au2+/cm2) have been investigated by Ti2p and O1s near-edge x-ray absorption fine structure (NEXAFS). The irradiation of Gd2(Ti1-yZry)2O7 leads to the phase transformation from the ordered pyrochlore structure (Fd3m) to the defect fluorite structure (Fm3m) regardless of Zr concentration. Irradiated Gd2(Ti1-yZry)2O7 with y ⩽0.5 are amorphous, although significant short-range order is present. Contrasting to this behavior, compositions with y ⩾0.75 retain crystallinity in the defect fluorite structure following irradiation. The local structures of Zr4+ in the irradiated Gd2(Ti1-yZry)2O7 with y ⩾0.75 determined by NEXAFS are the same as in the cubic fluorite-structured yttria-stabilized zirconia (Y -ZrO2), thereby providing conclusive evidence for the phase transformation. The TiO6 octahedra present in Gd2(Ti1-yZry)2O7 are completely modified by ion-beam irradiation to TiOx polyhedra, and the Ti coordination is increased to eight with longer Ti -O bond distances. The similarity between cation sites and the degree of disorder in Gd2Zr2O7 facilitate the rearrangement and relaxation of Gd, Zr, and O ions/defects. This inhibits amorphization during the ion-beam-induced phase transition to the radiation-resistant defect fluorite structure, which is in contrast to the ordered Gd2Ti2O7.

  5. Surface and in-depth characterization of lithium-ion battery cathodes at different cycle states using confocal micro-X-ray fluorescence-X-ray absorption near edge structure analysis

    Energy Technology Data Exchange (ETDEWEB)

    Menzel, Magnus; Schlifke, Annalena [Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany); Falk, Mareike; Janek, Jürgen [Physikalisch-Chemisches Institut, Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 58, 35392 Gießen (Germany); Fröba, Michael, E-mail: froeba@chemie.uni-hamburg.de [Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany); Fittschen, Ursula Elisabeth Adriane, E-mail: ursula.fittschen@chemie.uni-hamburg.de [Institut für Anorganische und Angewandte Chemie, Universität Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany)

    2013-07-01

    The cathode material LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} for lithium-ion batteries has been studied with confocal micro-X-ray fluorescence (CMXRF) combined with X-ray absorption near edge structure (XANES) at the Mn-K edge and the Ni-K edge. This technique allows for a non-destructive, spatially resolved (x, y and z) investigation of the oxidation states of surface areas and to some extent of deeper layers of the electrode. Until now CMXRF-XANES has been applied to a limited number of applications, mainly geo-science. Here, we introduce this technique to material science applications and show its performance to study a part of a working system. A novel mesoporous LiNi{sub 0.5}Mn{sub 1.5}O{sub 4} material was cycled (charged and discharged) to investigate the effects on the oxidation states at the cathode/electrolyte interface. With this approach the degradation of Mn{sup 3+} to Mn{sup 4+} only observable at the surface of the electrode could be directly shown. The spatially resolved non-destructive analysis provides knowledge helpful for further understanding of deterioration and the development of high voltage battery materials, because of its nondestructive nature it will be also suitable to monitor processes during battery cycling. - Highlights: • The potential of confocal micro-XRF-XANES for spatial resolved species analysis in a part of a working system is shown. • The spatial resolution enables differentiation of the oxidized interface from deeper layers. • With the analytical technique confocal micro-XRF-XANES 3D in-situ analyses of working systems are feasible. • The multidimensional and nondestructive analysis of Li-ion battery cathodes is shown. • The analysis will allow for a deeper understanding of processes at interfaces in battery science and others.

  6. Arsenate reduction and methylation in the cells of Trichoderma asperellum SM-12F1, Penicillium janthinellum SM-12F4, and Fusarium oxysporum CZ-8F1 investigated with X-ray absorption near edge structure

    Energy Technology Data Exchange (ETDEWEB)

    Su, S.M., E-mail: shimingsu@163.com [Institute of Environment and Sustainable Development in Agriculture, Chinese Academy of Agricultural Sciences/Key Laboratory of Agro-Environment, Ministry of Agriculture, Beijing (China); Zeng, X.B., E-mail: zengxb@ieda.org.cn [Institute of Environment and Sustainable Development in Agriculture, Chinese Academy of Agricultural Sciences/Key Laboratory of Agro-Environment, Ministry of Agriculture, Beijing (China); Li, L.F.; Duan, R.; Bai, L.Y. [Institute of Environment and Sustainable Development in Agriculture, Chinese Academy of Agricultural Sciences/Key Laboratory of Agro-Environment, Ministry of Agriculture, Beijing (China); Li, A.G.; Wang, J.; Jiang, S. [Shanghai Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai (China)

    2012-12-15

    Highlights: Black-Right-Pointing-Pointer Three fungal strains are capable of As(V) reduction and methylation. Black-Right-Pointing-Pointer As(V) reduction might be more easily processed than the methylation in fungal cells. Black-Right-Pointing-Pointer As sequestration and speciation transformation might be the detoxification processes. - Abstract: Synchrotron radiation-based X-ray absorption near edge structure (XANES) was introduced to directly analysis chemical species of arsenic (As) in the cells of Trichoderma asperellum SM-12F1, Penicillium janthinellum SM-12F4, and Fusarium oxysporum CZ-8F1 capable of As accumulation and volatilisation. After exposure to As(V) of 500 mg L{sup -1} for 15 days, a total of 60.5% and 65.3% of the accumulated As in the cells of T. asperellum SM-12F1 and P. janthinellum SM-12F4, respectively, was As(III), followed by 31.3% and 32.4% DMA (dimethylarsinic acid), 8.3% and 2.3% MMA (monomethylarsonic acid), respectively. However, for F. oxysporum CZ-8F1, 54.5% of the accumulated As was As(III), followed by 37.8% MMA and 7.7% As(V). The reduction and methylation of As(V) formed As(III), MMA, and DMA as the primacy products, and the reduction of As(V) might be more easily processed than the methylation. These results will help to understanding the mechanisms of As detoxification and its future application in bioremediation.

  7. HIGHER ORDER SPECIATION EFFECTS ON PLUTONIUM L3 X-RAY ABSORPTION NEAR EDGE SPECTRA.

    Energy Technology Data Exchange (ETDEWEB)

    Conradson, Steven D.; Abney, Kent D.; Begg, Bruce D.; Brady, Erik D.; Clark, David L.; den Auwer, Christophe; Ding, Mei; Dorhout, Peter K.; Espinosa-Faller, Francisco J.; Gordon, Pamela L.; Hess, Nancy J.; Hess, Ryan F.; Keogh, D. Webster; Lander, Gerard H.; Lupinetti, Anthony J.; Neu, Mary P.; Palmer, Phillip D.; Paviet-Hartmann, Patricia; Reilly, Sean D.; Runde, Wolfgang H.; Tait, C. Drew; Veirs, D. Kirk

    2003-06-09

    Pu L{sub 3} X-ray Near Edge Absorption Spectra for Pu(0-VII) are reported for more than 50 chalcogenides, chlorides, hydrates, hydroxides, nitrates, carbonates, oxy-hydroxides, and other compounds both as solids and in solution, and substituted in zirconlite, perovksite, and borosilicate glass. This large data base extends the known correlations between the energy and shape of these spectra from the usual association of the XANES with valence and site symmetry to higher order chemical effects. Because of the large number of compounds of these different types a number of novel and unexpected behaviors are observed.

  8. Experimental hole densities in HgBa2Can-1CunO2n+2+delta compounds from near-edge x-ray-absorption spectroscopy

    NARCIS (Netherlands)

    Pellegrin, E; Fink, J; Chen, CT; Xiong, Q; Lin, QM; Chu, CW

    1996-01-01

    Near-edge x-ray-absorption spectroscopy measurements have been performed on the O K'- and Cu L-absorption edges on a series of underdoped and optimally doped HgBa2Can-1CunO2n+2+delta samples in order to get quantitative information on the changes in the electronic structure under doping with excess

  9. [Effect of Long-Term Fertilization on Organic Nitrogen Functional Groups in Black Soil as Revealed by Synchrotron-Based X-Ray Absorption Near-Edge Structure Spectroscopy].

    Science.gov (United States)

    Li, Hui; Gao, Qiang; Wang, Shuai; Zhu, Ping; Zhang, Jin-jing; Zhao, Yi-dong

    2015-07-01

    Nitrogen (N) is a common limiting nutrient in crop production. The N content of soil has been used as an important soil fertility index. Organic N is the major form of N in soil. In most agricultural surface soils, more than 90% of total N occurs in organic forms. Therefore, understanding the compositional characteristics of soil organic N functional groups can provide the scientific basis for formulating the reasonable farmland management strategies. Synchrotron radiation soft X-ray absorption near-edge structure (N K-edge XANES) spectroscopy is the most powerful tool to characterize in situ organic N functional groups compositions in soil. However, to our most knowledge, no studies have been conducted to examine the organic N functional groups compositions of soil using N K-edge XANES spectroscopy under long-term fertilization practices. Based on a long-term field experiment (started in 1990) in a black soil (Gongzhuling, Northeast China), we investigated the differences in organic N functional groups compositions in bulk soil and clay-size soil fraction among fertilization patterns using synchrotron-based N K- edge XANES spectroscopy. Composite soil samples (0-20 cm) were collected in 2008. The present study included six treatments: farmland fallow (FALL), no-fertilization control (CK), chemical nitrogen, phosphorus, and potassium fertilization (NPK), NPK in combination with organic manure (NPKM), 1.5 times of NPKM (1.5 NPKM), and NPK in combination with maize straw (NPKS). The results showed that N K-edge XANES spectra of all the treatments under study exhibited characteristic absorption peaks in the ranges of 401.2-401.6 and 402.7-403.1 eV, which were assigned as amides/amine-N and pyrrole-N, respectively. These characteristic absorption peaks were more obvious in clay-size soil fraction than in bulk soil. The results obtained from the semi-quantitative analysis of N K-edge XANES spectra indicated that the relative proportion of amides/amine-N was the highest

  10. Near edge X-ray absorption mass spectrometry of gas phase proteins: the influence of protein size

    NARCIS (Netherlands)

    Egorov, Dmitrii; Schwob, Lucas; Lalande, Mathieu; Hoekstra, Ronnie; Schlathölter, Thomas

    2016-01-01

    Multiply protonated peptides and proteins in the gas phase can respond to near edge X-ray absorption in three different ways: (i) non dissociative ionization and ionization accompanied by loss of small neutrals, both known to dominate for proteins with masses in the 10 kDa range. (ii) Formation of i

  11. Ge L{sub 3}-edge x-ray absorption near-edge structure study of structural changes accompanying conductivity drift in the amorphous phase of Ge{sub 2}Sb{sub 2}Te{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Mitrofanov, K. V. [Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8562 (Japan); Kolobov, A. V., E-mail: a.kolobov@aist.go.jp; Fons, P. [Nanoelectronics Research Institute and Green Nanoelectronics Center, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8562, Japan and Synchrotron Radiation Research Institute (JASRI), SPring-8, 1-1-1, Kouto, Sayo, Hyogo 679-5198 (Japan); Wang, X.; Tominaga, J. [Nanoelectronics Research Institute and Green Nanoelectronics Center, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8562 (Japan); Tamenori, Y.; Uruga, T. [Synchrotron Radiation Research Institute (JASRI), SPring-8, 1-1-1, Kouto, Sayo, Hyogo 679-5198 (Japan); Ciocchini, N.; Ielmini, D. [DEIB - Politecnico di Milano, Piazza L. Da Vinci 32, 20133 Milano (Italy)

    2014-05-07

    A gradual uncontrollable increase in the resistivity of the amorphous phase of phase-change alloys, such as Ge{sub 2}Sb{sub 2}Te{sub 5}, known as drift, is a serious technological issue for application of phase-change memory. While it has been proposed that drift is related to structural relaxation, no direct structural results have been reported so far. Here, we report the results of Ge L{sub 3}-edge x-ray absorption measurements that suggest that the drift in electrical conductivity is associated with the gradual conversion of tetrahedrally coordinated Ge sites into pyramidal sites, while the system still remains in the amorphous phase. Based on electronic configuration arguments, we propose that during this process, which is governed by the existence of lone-pair electrons, the concentration of free carriers in the system decreases resulting in an increase in resistance despite the structural relaxation towards the crystalline phase.

  12. Studies by Near Edge X-ray Absorption Spectroscopies of Bonding Dynamics at the Graphene/Guanine Interface - A Proposal for High Mobility, Organic Graphene Field Effect Transistors

    Science.gov (United States)

    2015-07-01

    AFRL-AFOSR-UK-TR-2015-0034 Studies by Near Edge X-ray Absorption Spectroscopies of Bonding Dynamics at the Graphene/Guanine...April 2015 4. TITLE AND SUBTITLE Studies by Near Edge X-ray Absorption Spectroscopies of Bonding Dynamics at the Graphene/Guanine Interface - A

  13. Characterization of local chemistry and disorder in synthetic and natural {alpha}-Al{sub 2}O{sub 3} materials by X-ray absorption near edge structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mottana, A. [Rome, Univ. `Roma Tre` (Italy). Dip. di Scienze Geologiche]|[INFN, Laboratori Nazionali di Frascati, Rome (Italy); Murata, T. [Kyoto, Univ. of Education (Japan). Dept. of Physics; Marcelli, A. [INFN, Laboratori Nazionali di Frascati, Rome (Italy)] [and others

    1997-11-01

    X-ray absorption fine spectra at the Al K-edge were measured experimentally on and calculated theoretically via the multiple-scattering formalism for a chemically pure and physically perfect synthetic {alpha}-Al{sub 2}O{sub 3} ({alpha}-alumina), a natural `ruby/sapphire` (corundum) and a series of artificial `corundum` produced for technical purposes and used as geochemical standards. The Al K-edge spectra differ despite of the identical coordination (short-range arrangement) assumed by O around Al, and vary slightly in relation to the slightly different chemistries of the materials (substitutional defects) as well as on account of the location taken by foreign atoms in the structural lattices (positional defects). A quantitative treatment of the observed changes is made in terms of short-range modification of the coordination polyhedron and of medium- to long-range modifications in the overall structure; both of them induced by substitutions. In some technical `corundums`, the impurities of admixed `{beta}-alumina`, where Al is both in four- and six-fold coordination, produce another small but detectable effect on Al K-edges. Therefore, XAFS spectroscopy proves its potentials for both measuring a light element such as Al, and detecting minor coordination changes and substitutions (ca. 1{approx}3 wt.% as oxide) of the absorber by dilute other atoms, at least under favorable conditions as those occurring in this system are.

  14. Electrosynthesis of ZnO nanorods and nanotowers: Morphology and X-ray Absorption Near Edge Spectroscopy studies

    Science.gov (United States)

    Sigircik, Gokmen; Erken, Ozge; Tuken, Tunc; Gumus, Cebrail; Ozkendir, Osman M.; Ufuktepe, Yuksel

    2015-06-01

    Deposition mechanism of nano-structured ZnO films has been investigated in the absence and presence of chloride ions from aqueous solution. The resulting opto-electronic properties were interpreted extensively, using X-ray diffraction (XRD), X-ray Absorption Near Edge Spectroscopy (XANES), field emission scanning electron microscopy (FE-SEM), UV-Visible spectroscopy and four probe techniques. The ZnO deposition is mass transport controlled process and the interaction of chloride ions with the surface has great influence on diffusion kinetics, considering the substantial species (Zn2+ and OH-) involved in the construction of ZnO film. This effect does not change major lattice parameters, as shown with detailed analysis of XRD data. However, the texture coefficient (Tc) (0 0 2) value is higher in presence of chloride ions containing synthesis solution which gave vertically aligned, well defined and uniformly dispersed nanorods structure. The calculated Eg values are in the range 3.28-3.41 eV and 3.22-3.31 eV for ZnO nanorods and nanotowers synthesized at different deposition periods, respectively. Furthermore, the charge mobility values regarding the deposition periods were measured to be in the ranges from 130.4 to 449.2 cm2 V-1 s-1 and 126.2 to 204.7 cm2 V-1 s-1 for nanorods and nanotowers, respectively. From XANES results, it was shown that the Zn K-edge spectrum is dominated by the transition of Zn 1s core electrons into the unoccupied Zn 4p states of the conduction band. Comparing the rod and tower nano-structured ZnO thin films, the excitation behavior of valence band electrons is different. Moreover, the density states of Zn 4p are higher for ZnO nanorods.

  15. Diffraction anomalous near-edge structure in ordered GaInP

    Science.gov (United States)

    Alagna, L.; Prosperi, T.; Turchini, S.; Ferrari, C.; Francesio, L.; Franzosi, P.

    1998-04-01

    We report the diffraction anomalous near-edge structure (DANES) of a nominally lattice matched GaxIn1-xP/GaAs (x=0.51) heteroepitaxial layer, grown by metal organic chemical vapor deposition, which shows long range ordering in the cationic sublattice along the direction. DANES spectra, originating from the 004 reflections of the substrate and of the epi-layer and that from the "forbidden" -5/2 5/2 -5/2 reflection of the superstructure, have been recorded at the Ga K edge. A full theoretical simulation, based on the kinematic formalism, largely agrees with the experimental data.

  16. Electrosynthesis of ZnO nanorods and nanotowers: Morphology and X-ray Absorption Near Edge Spectroscopy studies

    Energy Technology Data Exchange (ETDEWEB)

    Sigircik, Gokmen, E-mail: gsigircik@cu.edu.tr [Chemistry Department, University of Cukurova, 01330 Adana (Turkey); Erken, Ozge [Department of Physics, Faculty Science and Letters, Adiyaman University, 02040 Adiyaman (Turkey); Tuken, Tunc [Chemistry Department, University of Cukurova, 01330 Adana (Turkey); Gumus, Cebrail [Physics Department, University of Cukurova, 01330 Adana (Turkey); Ozkendir, Osman M. [Department of Energy Systems Engineering Tarsus Technology Faculty, Mersin University, 33400 Tarsus (Turkey); Ufuktepe, Yuksel [Physics Department, University of Cukurova, 01330 Adana (Turkey)

    2015-06-15

    Highlights: • Deposition mechanism of nano-structured ZnO films has been investigated in the absence and presence of chloride ions from aqueous solution. • Uniform and well-defined ZnO nano-towers and rods have been obtained via electrochemical deposition. • The presence of chloride ions altered the nucleation rate of ZnO particles on ITO substrates and resulting crystallographic properties. • Comparing the rod and tower nano-structured ZnO thin films, the excitation behavior of valance band electrons is different. - Abstract: Deposition mechanism of nano-structured ZnO films has been investigated in the absence and presence of chloride ions from aqueous solution. The resulting opto-electronic properties were interpreted extensively, using X-ray diffraction (XRD), X-ray Absorption Near Edge Spectroscopy (XANES), field emission scanning electron microscopy (FE-SEM), UV-Visible spectroscopy and four probe techniques. The ZnO deposition is mass transport controlled process and the interaction of chloride ions with the surface has great influence on diffusion kinetics, considering the substantial species (Zn{sup 2+} and OH{sup −}) involved in the construction of ZnO film. This effect does not change major lattice parameters, as shown with detailed analysis of XRD data. However, the texture coefficient (T{sub c}) (0 0 2) value is higher in presence of chloride ions containing synthesis solution which gave vertically aligned, well defined and uniformly dispersed nanorods structure. The calculated E{sub g} values are in the range 3.28–3.41 eV and 3.22–3.31 eV for ZnO nanorods and nanotowers synthesized at different deposition periods, respectively. Furthermore, the charge mobility values regarding the deposition periods were measured to be in the ranges from 130.4 to 449.2 cm{sup 2} V{sup −1} s{sup −1} and 126.2 to 204.7 cm{sup 2} V{sup −1} s{sup −1} for nanorods and nanotowers, respectively. From XANES results, it was shown that the Zn K

  17. Experimental station for laser-based picosecond time-resolved x-ray absorption near-edge spectroscopy

    Science.gov (United States)

    Dorchies, F.; Fedorov, N.; Lecherbourg, L.

    2015-07-01

    We present an experimental station designed for time-resolved X-ray Absorption Near-Edge Spectroscopy (XANES). It is based on ultrashort laser-plasma x-ray pulses generated from a table-top 100 mJ-class laser at 10 Hz repetition rate. A high transmission (10%-20%) x-ray beam line transport using polycapillary optics allows us to set the sample in an independent vacuum chamber, providing high flexibility over a wide spectral range from 0.5 up to 4 keV. Some XANES spectra are presented, demonstrating 1% noise level in only ˜1 mn and ˜100 cumulated laser shots. Time-resolved measurements are reported, indicating that the time resolution of the entire experimental station is 3.3 ± 0.6 ps rms.

  18. Experimental station for laser-based picosecond time-resolved x-ray absorption near-edge spectroscopy.

    Science.gov (United States)

    Dorchies, F; Fedorov, N; Lecherbourg, L

    2015-07-01

    We present an experimental station designed for time-resolved X-ray Absorption Near-Edge Spectroscopy (XANES). It is based on ultrashort laser-plasma x-ray pulses generated from a table-top 100 mJ-class laser at 10 Hz repetition rate. A high transmission (10%-20%) x-ray beam line transport using polycapillary optics allows us to set the sample in an independent vacuum chamber, providing high flexibility over a wide spectral range from 0.5 up to 4 keV. Some XANES spectra are presented, demonstrating 1% noise level in only ∼1 mn and ∼100 cumulated laser shots. Time-resolved measurements are reported, indicating that the time resolution of the entire experimental station is 3.3 ± 0.6 ps rms.

  19. Experimental station for laser-based picosecond time-resolved x-ray absorption near-edge spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Dorchies, F., E-mail: dorchies@celia.u-bordeaux1.fr; Fedorov, N.; Lecherbourg, L. [Université Bordeaux, CNRS, CEA, CELIA (Centre Lasers Intenses et Applications), UMR 5107, Talence F-33405 (France)

    2015-07-15

    We present an experimental station designed for time-resolved X-ray Absorption Near-Edge Spectroscopy (XANES). It is based on ultrashort laser-plasma x-ray pulses generated from a table-top 100 mJ-class laser at 10 Hz repetition rate. A high transmission (10%–20%) x-ray beam line transport using polycapillary optics allows us to set the sample in an independent vacuum chamber, providing high flexibility over a wide spectral range from 0.5 up to 4 keV. Some XANES spectra are presented, demonstrating 1% noise level in only ∼1 mn and ∼100 cumulated laser shots. Time-resolved measurements are reported, indicating that the time resolution of the entire experimental station is 3.3 ± 0.6 ps rms.

  20. Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ward, Jesse D.; Bowden, Mark; Tom Resch, C.; Eiden, Gregory C.; Pemmaraju, C. D.; Prendergast, David; Duffin, Andrew M.

    2017-01-01

    Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Non-destructive chemical analyses of these compounds is important for process and environmental monitoring and X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride, and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. These compounds have unique spectral signatures that can be used to identify unknown samples.

  1. Biogeochemical reductive release of soil embedded arsenate around a crater area (Guandu) in northern Taiwan using X-ray absorption near-edge spectroscopy

    Institute of Scientific and Technical Information of China (English)

    Kai-Ying Chiang; Tsan-Yao Chen; Chih-Hao Lee; Tsang-Lang Lin; Ming-Kuang Wang; Ling-Yun Jang; Jyh-Fu Lee

    2013-01-01

    This study investigates biogeochemical reductive release of arsenate from beudantite into solution in a crater area in northern Taiwan,using a combination of X-ray absorption near-edge structure (XANES) and atomic absorption spectrometry.Total arsenic (As)concentrations in the soil were more than 200 mg/kg.Over four months of laboratory experiments,less than 0.8% As was released into solution after reduction experiments.The 71% to 83% As was chemically reduced into arsenite (As(Ⅲ)) and partially weathering into the soluble phase.The kinetic dissolution and re-precipitation of As,Fe,Pb and sulfate in this area of paddy soils merits further study.

  2. Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy

    Science.gov (United States)

    Ward, Jesse D.; Bowden, Mark; Tom Resch, C.; Eiden, Gregory C.; Pemmaraju, C. D.; Prendergast, David; Duffin, Andrew M.

    2017-01-01

    Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Chemical analyses of these compounds are important for process and environmental monitoring. X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride, and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. The effect of hydration state on the sample, a potential complication in interpreting oxygen K-edge spectra, is discussed. These compounds have unique spectral signatures that can be used to identify unknown samples.

  3. Comparative Analysis of Arsenic Speciation in Sediments of the Diaojiang River Using X-Ray Absorption Near Edge Structure Spectra and Sequential Chemical Extraction%刁江底泥砷形态的化学分级法与XANES方法比较

    Institute of Scientific and Technical Information of China (English)

    蹇丽; 黄泽春; 刘永轩; 杨子良; 胡天斗

    2012-01-01

    采用XANES(X射线近边分析)方法和化学分级法,研究了刁江污染源区尾砂及刁江底泥的砷形态组成特征.XANES方法结果表明,尾砂中砷的形态主要以毒砂(FeAsS)存在,其相对百分含量为63%~99%;而刁江底泥中的砷形态主要是毒砂、砷酸盐和亚砷酸盐,其中毒砂的比例较高,表现出典型的尾砂污染特征.化学分级法结果表明,尾砂中砷形态主要是残渣态砷(Res-As),而底泥中的砷主要以铁合态、钙合态及残渣态形式存在.刁江底泥中毒砂相对百分含量和残渣态砷随着与污染源区距离的增大而减小,砷酸盐和亚砷酸盐则呈相反的趋势.化学分级法和XANES方法所反映的刁江底泥和污染源的砷形态组成和变化趋势总体上较为一致,但这2种方法所获得的定量数据存在一定的差异.%Sequential chemical extraction method and X-Ray absorption near edge structure (XANES) spectra were used to investigate arsenic speciation in sediments of the Diaojiang River and tailings from a pollution source area. XANES spectra showed that arsenic was mainly present as arsenopyrite (FeAsS) in the tailings, with range from 63% to 99%. Arsenic fractions in the sediments were mainly present as arsenite, arsenate and arsenopyrite. A high proportion of FeAsS in the sediments showed the typical character of a mining tailing contaminated river. The relative percentage contents of FeAsS and Res-As in the sediments gradually decreased with the increase of distance to the pollution sources, while arsenite and arsenate showed the opposite pattern. The results from sequential chemical extraction method and XANES spectra showed that the composition and trend of arsenic speciation in pollution sources and sediments of the Diaojiang River were generally in good agreement, although the quantitative data from the two methods showed some differences.

  4. In situ X-ray near-edge absorption spectroscopy investigation of the state of charge of all-vanadium redox flow batteries.

    Science.gov (United States)

    Jia, Chuankun; Liu, Qi; Sun, Cheng-Jun; Yang, Fan; Ren, Yang; Heald, Steve M; Liu, Yadong; Li, Zhe-Fei; Lu, Wenquan; Xie, Jian

    2014-10-22

    Synchrotron-based in situ X-ray near-edge absorption spectroscopy (XANES) has been used to study the valence state evolution of the vanadium ion for both the catholyte and anolyte in all-vanadium redox flow batteries (VRB) under realistic cycling conditions. The results indicate that, when using the widely used charge-discharge profile during the first charge process (charging the VRB cell to 1.65 V under a constant current mode), the vanadium ion valence did not reach V(V) in the catholyte and did not reach V(II) in the anolyte. Consequently, the state of charge (SOC) for the VRB cell was only 82%, far below the desired 100% SOC. Thus, such incompletely charged mix electrolytes results in not only wasting the electrolytes but also decreasing the cell performance in the following cycles. On the basis of our study, we proposed a new charge-discharge profile (first charged at a constant current mode up to 1.65 V and then continuously charged at a constant voltage mode until the capacity was close to the theoretical value) for the first charge process that achieved 100% SOC after the initial charge process. Utilizing this new charge-discharge profile, the theoretical charge capacity and the full utilization of electrolytes has been achieved, thus having a significant impact on the cost reduction of the electrolytes in VRB.

  5. [Effects of long-term fertilization on organic carbon functional groups in black soil as revealed by synchrotron radiation soft X-ray near-edge absorption spectroscopy].

    Science.gov (United States)

    Wang, Nan; Wang, Shuai; Wang, Qing-He; Dong, Pei-Bo; Li, Cui-Lan; Zhang, Jin-Jing; Gao, Qiang; Zhao, Yi-Dong

    2012-10-01

    A 20 years (1984-2004) stationary field experiment was conducted to evaluate the effects of long-term application of chemical fertilizers (N or NPK) alone or in combination with low (0.125 kg x hm(-2)) or high dose of corn stalk (0.25 kg x hm(-2)) on organic carbon functional groups in black soil using synchrotron radiation soft X-ray near-edge absorption spectroscopy (C-1s NEXAFS). Compared with the control (CK) treatment, the aromatic C and the carboxyl C of soil increased, whereas the aliphatic C, the carbonyl C and the aliphatic C/aromatic C ratio decreased after the application of chemical fertilizer alone. After the application of chemical fertilizations in combined with corn stalk, the aromatic C decreased while the aliphatic C and the aliphatic C/aromatic C ratio increased as compared to N or NPK fertilizer treatment. And the change tendency was more obvious with the increase in the dose of corn stalk applied. Regardless of corn stalk application, the aromatic C, the aliphatic C, and the aliphatic C/aromatic C ratio were all higher for NPK than for N fertilizer treatment. The above results indicated that, compared with the no-fertilizer control treatment, the application of chemical fertilizers alone resulted in the relative proportion of aromatic compounds increased whereas that of aliphatic hydrocarbon compounds decreased. On the other hand, the relative proportion of the aliphatic hydrocarbon compounds was higher after the application of chemical fertilizers with than without corn stalk, with high than with low dose of corn stalk, and with NPK than with N fertilization. C-1s NEXAFS spectroscopy could characterize in situ the changes of organic carbon functional groups in soil under long-term stationary fertilization.

  6. Origin of the chemical shift in X-ray absorption near-edge spectroscopy at the Mn K-Edge in manganese oxide compounds

    NARCIS (Netherlands)

    de Vries, AH; Hozoi, L; Broer, R; Broer-Braam, H.B.

    2003-01-01

    The absorption edge in Mn K-edge X-ray absorption spectra of manganese oxide compounds shows a shift of several electronvolts in going from MnO through LaMnO3 to CaMnO3. On the other hand, in X-ray photoelectron spectra much smaller shifts are observed. To identify the mechanisms that cause the obse

  7. Electronic structures of ZnX (X = O and S) nanosheets from first-principles energy loss near edge structure studies

    Energy Technology Data Exchange (ETDEWEB)

    Nejatipour, Hajar, E-mail: nejatipour.h@lu.ac.ir; Dadsetani, Mehrdad, E-mail: dadsetani.m@lu.ac.ir

    2015-08-15

    Highlights: • Zn K-edges of ZnX (X = O and S) in bulk and nanosheet structures exhibit different properties. • The presence of sp{sup 2} hybridization in nanosheets results in a π{sup *} structure at the onset of K-edge and a σ{sup *} structure beyond the onset which this is the characteristic behavior of sp{sup 2} hybridized materials and it is absent in bulk structures. • The main contributions in L{sub 2,3}-edge of ZnX bulks and nanosheets can be attributed to transition to mostly d-symmetry states and the hybridized p-d orbitals. • As a result of the smaller bond lengths in the nanosheet structures, all the ELNES spectra in nanosheets, including Zn K- and L{sub 2,3}-edges, and O and S K-edges have a shift to the higher energies. • Whereas the momentum dependency, and therefore, the anisotropy features of the spectra are small for the Zn L{sub 2,3} ELNES, they are important in the K edge ELNES spectra of ZnX nanosheets. - Abstract: This paper tries to study the core energy loss spectra of zinc based nanosheets (ZnO and ZnS) in density functional theory using the FPLAPW method. We have calculated the energy loss near edge structure (ELNES) spectra of zinc K- and L{sub 2,3}-edges, and oxygen and sulfur K-edges in ZnO and ZnS nanosheet at magic angle conditions and compare to those of ZnO and ZnS wurtzite bulk structures. As a result of the smaller bond lengths in the nanosheet structures, all the ELNES spectra in nanosheets, including Zn K- and L{sub 2,3}-edges, and O and S K-edges show a shift to the higher energies. The calculations reveal that in comparison to Zn edges in ZnO structures, all the ELNES spectra of ZnS structures including the bulk and sheet show a shift to lower energy region. This is a result of larger bond lengths in ZnS structures, and that it can be used to fingerprint each structure. The comparison of ELNES spectra and unoccupied symmetry-projected density of states (local DOS) confirms that Zn K-edges of both ZnO and Zn

  8. Solid state synthesis of layered sodium manganese oxide for sodium-ion battery by in-situ high energy X-ray diffraction and X-ray absorption near edge spectroscopy

    Science.gov (United States)

    Ma, Tianyuan; Xu, Gui-Liang; Zeng, Xiaoqiao; Li, Yan; Ren, Yang; Sun, Chengjun; Heald, Steve M.; Jorne, Jacob; Amine, Khalil; Chen, Zonghai

    2017-02-01

    In situ high energy X-ray diffraction (HEXRD) and in situ X-ray absorption near edge spectroscopy (XANES) were carried out to understand the solid state synthesis of NaxMnO2, with particular interest on the synthesis of P2 type Na2/3MnO2. It was found that there were multi intermediate phases formed before NaMnO2 appeared at about 600 °C. And the final product after cooling process is a combination of O‧3 NaMnO2 with P2 Na2/3MnO2. A P2 type Na2/3MnO2 was synthesized at reduced temperature (600 °C). The influence of Na2CO3 impurity on the electrochemical performance of P2 Na2/3MnO2 was thoroughly investigated in our work. It was found that the content of Na2CO3 can be reduced by optimizing Na2CO3/MnCO3 ratio during the solid state reaction or other post treatment such as washing with water. We expected our results could provide a good guide for future development of high performance cathode materials for sodium-ion batteries.

  9. Parameters Influencing Sulfur Speciation in Environmental Samples Using Sulfur K-Edge X-Ray Absorption Near-Edge Structure

    Directory of Open Access Journals (Sweden)

    Siwatt Pongpiachan

    2012-01-01

    Full Text Available This paper aims to enhance the credibility of applying the sulfur K-edge XANES spectroscopy as an innovative “fingerprint” for characterizing environmental samples. The sensitivities of sulfur K-edge XANES spectra of ten sulfur compound standards detected by two different detectors, namely, Lytle detector (LyD and Germanium detector (GeD, were studied and compared. Further investigation on “self-absorption” effect revealed that the maximum sensitivities of sulfur K-edge XANES spectra were achieved when diluting sulfur compound standards with boron nitride (BN at the mixing ratio of 0.1%. The “particle-size” effect on sulfur K-edge XANES spectrum sensitivities was examined by comparing signal-to-noise ratios of total suspended particles (TSP and particulate matter of less than 10 millionths of a meter (PM10 collected at three major cities of Thailand. The analytical results have demonstrated that the signal-to-noise ratios of sulfur K-edge XANES spectra were positively correlated with sulfate content in aerosols and negatively connected with particle sizes. The combination of hierarchical cluster analysis (HCA and principal component analysis (PCA has proved that sulfur K-edge XANES spectrum can be used to characterize German terrestrial soils and Andaman coastal sediments. In addition, this study highlighted the capability of sulfur K-edge XANES spectra as an innovative “fingerprint” to distinguish tsunami backwash deposits (TBD from typical marine sediments (TMS.

  10. X-ray absorption near-edge structure study on positive electrodes of degraded lithium-ion battery

    Science.gov (United States)

    Shikano, Masahiro; Kobayashi, Hironori; Koike, Shinji; Sakaebe, Hikari; Saito, Yoshiyasu; Hori, Hironobu; Kageyama, Hiroyuki; Tatsumi, Kuniaki

    18650-type cylindrical cells using LiNi 1/3Mn 1/3Co 1/3O 2 (NMC) and hard carbon as positive and negative electrode material, respectively, were fabricated and degraded by cycle tests. The capacity of the cells remained more than 95% and 85% after cycle tests at 25 and 50 °C, respectively. After the cycle tests, Li-deficient cubic phase was observed on the surface of NMC. This phenomenon should be related to the degradation mechanism of this type of cell.

  11. The competitive growth of cubic domains in Ti(1-x)AlxN films studied by diffraction anomalous near-edge structure spectroscopy.

    Science.gov (United States)

    Pinot, Y; Tuilier, M-H; Pac, M-J; Rousselot, C; Thiaudière, D

    2015-11-01

    Titanium and aluminium nitride films deposited by magnetron sputtering generally grow as columnar domains made of oriented nanocrystallites with cubic or hexagonal symmetry depending on Al content, which are embedded in more disordered grain boundaries. The substitution of Al atoms for Ti in the cubic lattice of the films improves their resistance to wear and oxidation, allowing their use as protective coatings. Ti K-edge X-ray absorption spectroscopy, which probes both crystallized and more disordered grain boundaries, and X-ray diffraction anomalous fine structure, which is sensitive to short- and long-range order within a given crystallized domain, are carried out on a set of Ti(1-x)AlxN films deposited by magnetron sputtering on Si substrates. Attention is paid to the shape of the pre-edge region, which is sensitive to the symmetry of the site occupied by Ti atoms, either octahedral in face-centred-cubic Ti-rich (TiN, Ti0.54Al0.46N) samples or tetrahedral in hexagonal-close-packed Al-rich (Ti0.32Al0.68N) films. In order to obain information on the titanium environment in the well crystallized areas, subtraction of the smooth part of the energy-dependent structure factor for the Bragg reflections is applied to the pre-edge region of the diffraction anomalous data in order to restore their spectroscopic appearance. A flat pre-edge is related to the typical octahedral environment of Ti atoms for cubic reflections. The difference observed between pre-edge spectra associated with face-centred-cubic 200 and 111 Bragg reflections of Ti0.54Al0.46N is assigned to Ti enrichment of 111 large well ordered domains compared with the more disordered 200 ones. The sharp peak observed in the spectrum recorded from the hexagonal 002 peak of Ti0.32Al0.68N can be regarded as a standard for the pure tetrahedral Ti environment in hexagonal-close-packed nitride.

  12. Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yubo; Zhang, Jiawei; Wang, Youwei [State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Gao, Weiwei; Abtew, Tesfaye A. [Department of Physics, University at Buffalo, SUNY, Buffalo, New York 14260 (United States); Zhang, Peihong, E-mail: pzhang3@buffalo.edu, E-mail: wqzhang@mail.sic.ac.cn [Department of Physics, University at Buffalo, SUNY, Buffalo, New York 14260 (United States); Beijing Computational Science Research Center, Beijing 100084 (China); Zhang, Wenqing, E-mail: pzhang3@buffalo.edu, E-mail: wqzhang@mail.sic.ac.cn [State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); School of Chemistry and Chemical Engineering and Sate Key Laboratory of Coordination Chemistry, Nanjing University, Jiangsu 210093 (China)

    2013-11-14

    Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of the mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.

  13. Near-edge elastic photon scattering in amorphous systems

    Energy Technology Data Exchange (ETDEWEB)

    Hugtenburg, R.P. [School of Physics and Astronomy, University of Birmingham, B15 2TT (United Kingdom); Queen Elizabeth Medical Centre, University Hospital Birmingham, B15 2TH (United Kingdom)], E-mail: r.p.hugtenburg@bham.ac.uk; England, D.W. [Queen Elizabeth Medical Centre, University Hospital Birmingham, B15 2TH (United Kingdom); Bradley, D.A. [Department of Physics, School of Electronics and Physical Sciences, University of Surrey, GU2 7XH (United Kingdom)

    2007-10-15

    The structure of valence and unoccupied electron orbitals and the neighbouring electron density distribution of atoms and ions in amorphous systems can be examined through use of resonance in the elastic photon scattering-cross-section in the vicinity of core atomic orbital energies. So-called anomalous X-ray scattering (AXS) is a mode of analysis that offers similar information to that of EXAFS but can be obtained concurrently with diffraction mode imaging. Of interest is whether the dilute-ion aqueous system provides an environment suitable for testing independent particle approximation (IPA) predictions. With the aqueous environment as the reference system for calibrating relative cross-sections, particular challenges include photons scattered by the medium being subsequently absorbed by the ion, limiting the thickness of the attenuating medium and motivating use of bright synchrotron photon sources where tunable X-rays are obtained at sub-eV resolution using a Si 111 monochromator. Measured scattering intensities and fluorescent yields were compared and shown to agree qualitatively with Monte Carlo calculations utilising amplitudes calculated from modified form-factors with anomalous scatter factors at a resolution of several eV determined from the Dirac-Slater exchange potential. Experimentally determined form-factors for pure water were used to calibrate fluorescent yield and elastic scattering intensities for measurement of the energy dependent variation of these quantities near edge and XRF imaging of the Zn concentration in wax mounted, formalin fixed, breast tumour samples. Results indicate the distribution of Zn at higher resolution than sampling dimensions used in previous studies. Shifts in the position and profile of K-edge absorption and elastic scattering features in aqeuous Zn, Zn doped sol-gel glass and Zn in tissue are shown to reflect changes in the atomic charge state and environment and offer support for the presence of non-nutrient Zn bearing

  14. Near-edge elastic photon scattering in amorphous systems

    Science.gov (United States)

    Hugtenburg, R. P.; England, D. W.; Bradley, D. A.

    2007-10-01

    The structure of valence and unoccupied electron orbitals and the neighbouring electron density distribution of atoms and ions in amorphous systems can be examined through use of resonance in the elastic photon scattering-cross-section in the vicinity of core atomic orbital energies. So-called anomalous X-ray scattering (AXS) is a mode of analysis that offers similar information to that of EXAFS but can be obtained concurrently with diffraction mode imaging. Of interest is whether the dilute-ion aqueous system provides an environment suitable for testing independent particle approximation (IPA) predictions. With the aqueous environment as the reference system for calibrating relative cross-sections, particular challenges include photons scattered by the medium being subsequently absorbed by the ion, limiting the thickness of the attenuating medium and motivating use of bright synchrotron photon sources where tunable X-rays are obtained at sub-eV resolution using a Si 111 monochromator. Measured scattering intensities and fluorescent yields were compared and shown to agree qualitatively with Monte Carlo calculations utilising amplitudes calculated from modified form-factors with anomalous scatter factors at a resolution of several eV determined from the Dirac-Slater exchange potential. Experimentally determined form-factors for pure water were used to calibrate fluorescent yield and elastic scattering intensities for measurement of the energy dependent variation of these quantities near edge and XRF imaging of the Zn concentration in wax mounted, formalin fixed, breast tumour samples. Results indicate the distribution of Zn at higher resolution than sampling dimensions used in previous studies. Shifts in the position and profile of K-edge absorption and elastic scattering features in aqeuous Zn, Zn doped sol-gel glass and Zn in tissue are shown to reflect changes in the atomic charge state and environment and offer support for the presence of non-nutrient Zn bearing

  15. Probing the orientation of electrostatically immobilized Protein G B1 by time-of-flight secondary ion spectrometry, sum frequency generation, and near-edge X-ray adsorption fine structure spectroscopy.

    Science.gov (United States)

    Baio, Joe E; Weidner, Tobias; Baugh, Loren; Gamble, Lara J; Stayton, Patrick S; Castner, David G

    2012-01-31

    To fully develop techniques that provide an accurate description of protein structure at a surface, we must start with a relatively simple model system before moving to increasingly complex systems. In this study, X-ray photoelectron spectroscopy (XPS), sum frequency generation spectroscopy (SFG), near-edge X-ray adsorption fine structure (NEXAFS) spectroscopy, and time-of-flight secondary ion mass spectrometry (ToF-SIMS) were used to probe the orientation of Protein G B1 (6 kDa) immobilized onto both amine (NH(3)(+)) and carboxyl (COO(-)) functionalized gold. Previously, we have shown that we could successfully control orientation of a similar Protein G fragment via a cysteine-maleimide bond. In this investigation, to induce opposite end-on orientations, a charge distribution was created within the Protein G B1 fragment by first substituting specific negatively charged amino acids with neutral amino acids and then immobilizing the protein onto two oppositely charged self-assembled monolayer (SAM) surfaces (NH(3)(+) and COO(-)). Protein coverage, on both surfaces, was monitored by the change in the atomic % N, as determined by XPS. Spectral features within the SFG spectra, acquired for the protein adsorbed onto a NH(3)(+)-SAM surface, indicates that this electrostatic interaction does induce the protein to form an oriented monolayer on the SAM substrate. This corresponded to the polarization dependence of the spectral feature related to the NEXAFS N(1s)-to-π* transition of the β-sheet peptide bonds within the protein layer. ToF-SIMS data demonstrated a clear separation between the two samples based on the intensity differences of secondary ions stemming from amino acids located asymmetrically within Protein G B1 (methionine: 62 and 105 m/z; tyrosine: 107 and 137 m/z; leucine: 86 m/z). For a more quantitative examination of orientation, we developed a ratio comparing the sum of the intensities of secondary-ions stemming from the amino acid residues at either end

  16. Diurnal Variation and Spatial Distribution Effects on Sulfur Speciation in Aerosol Samples as Assessed by X-Ray Absorption Near-Edge Structure (XANES

    Directory of Open Access Journals (Sweden)

    Siwatt Pongpiachan

    2012-01-01

    Full Text Available This paper focuses on providing new results relating to the impacts of Diurnal variation, Vertical distribution, and Emission source on sulfur K-edge XANES spectrum of aerosol samples. All aerosol samples used in the diurnal variation experiment were preserved using anoxic preservation stainless cylinders (APSCs and pressure-controlled glove boxes (PCGBs, which were specially designed to prevent oxidation of the sulfur states in PM10. Further investigation of sulfur K-edge XANES spectra revealed that PM10 samples were dominated by S(VI, even when preserved in anoxic conditions. The “Emission source effect” on the sulfur oxidation state of PM10 was examined by comparing sulfur K-edge XANES spectra collected from various emission sources in southern Thailand, while “Vertical distribution effects” on the sulfur oxidation state of PM10 were made with samples collected from three different altitudes from rooftops of the highest buildings in three major cities in Thailand. The analytical results have demonstrated that neither “Emission source” nor “Vertical distribution” appreciably contribute to the characteristic fingerprint of sulfur K-edge XANES spectrum in PM10.

  17. X-ray absorption fine structure (XAFS) studies of cobalt silicide thin films

    Energy Technology Data Exchange (ETDEWEB)

    Naftel, S.J.; Coulthard, I.; Hu, Y.; Sham, T.K.; Zinke-Allmang, M. [Univ. of Western Ontario, London, Ontario (Canada)

    1998-12-31

    Cobalt silicide thin films, prepared on Si(100) wafers, have been studied by X-ray absorption near edge structures (XANES) at the Si K-, L{sub 2,3}- and Co K-edges utilizing both total electron (TEY) and fluorescence yield (FLY) detection as well as extended X-ray absorption fine structure (EXAFS) at the Co K-edge. Samples made using DC sputter deposition on clean Si surfaces and MBE were studied along with a bulk CoSi{sub 2} sample. XANES and EXAFS provide information about the electronic structure and morphology of the films. It was found that the films studied have essentially the same structure as bulk CoSi{sub 2}. Both the spectroscopy and materials characterization aspects of XAFS (X-ray absorption fine structures) are discussed.

  18. Combined use of synchrotron radiation based micro-X-ray fluorescence, micro-X-ray diffraction, micro-X-ray absorption near-edge, and micro-fourier transform infrared spectroscopies for revealing an alternative degradation pathway of the pigment cadmium yellow in a painting by Van Gogh.

    Science.gov (United States)

    Van der Snickt, Geert; Janssens, Koen; Dik, Joris; De Nolf, Wout; Vanmeert, Frederik; Jaroszewicz, Jacub; Cotte, Marine; Falkenberg, Gerald; Van der Loeff, Luuk

    2012-12-04

    Over the past years a number of studies have described the instability of the pigment cadmium yellow (CdS). In a previous paper we have shown how cadmium sulfide on paintings by James Ensor oxidizes to CdSO(4)·H(2)O. The degradation process gives rise to the fading of the bright yellow color and the formation of disfiguring white crystals that are present on the paint surface in approximately 50 μm sized globular agglomerations. Here, we study cadmium yellow in the painting "Flowers in a blue vase" by Vincent van Gogh. This painting differs from the Ensor case in the fact that (a) a varnish was superimposed onto the degraded paint surface and (b) the CdS paint area is entirely covered with an opaque crust. The latter obscures the yellow color completely and thus presents a seemingly more advanced state of degradation. Analysis of a cross-sectioned and a crushed sample by combining scanning microscopic X-ray diffraction (μ-XRD), microscopic X-ray absorption near-edge spectroscopy (μ-XANES), microscopic X-ray fluorescence (μ-XRF) based chemical state mapping and scanning microscopic Fourier transform infrared (μ-FT-IR) spectrometry allowed unravelling the complex alteration pathway. Although no crystalline CdSO(4) compounds were identified on the Van Gogh paint samples, we conclude that the observed degradation was initially caused by oxidation of the original CdS pigment, similar as for the previous Ensor case. However, due to the presence of an overlying varnish containing lead-based driers and oxalate ions, secondary reactions took place. In particular, it appears that upon the photoinduced oxidation of its sulfidic counterion, the Cd(2+) ions reprecipitated at the paint/varnish interface after having formed a complex with oxalate ions that themselves are considered to be degradation products of the resin and/or oil in the varnish. The SO(4)(2-) anions, for their part, found a suitable reaction partner in Pb(2+) ions stemming from a dissolved lead

  19. Electronic and lattice structures in SmFeAsO1-xFx probed by x-ray absorption spectroscopy

    Science.gov (United States)

    Zhang, C. J.; Oyanagi, H.; Sun, Z. H.; Kamihara, Y.; Hosono, H.

    2010-03-01

    Local lattice and electronic structures in the Fe-As layer of SmFeAsO1-xFx superconductors were studied by x-ray absorption spectroscopy, the FeK -edge and the AsK -edge extended x-ray absorption fine-structure, and x-ray absorption near-edge-structure experiments, respectively. Temperature-dependent local lattice distortions were observed in the Fe-As bond mean-square relative displacement of the superconducting samples. A strong coupling of the carrier-induced local lattice distortion (polaron) to the superconducting transition temperature in the oxypnictide superconductors is indicated. The near-edge spectra showed systematic temperature-dependent energy shifts, which indicate an intralayer electron redistribution from Fed states to Asp states due to orbital-selective band filling at low temperatures.

  20. STRUCTURAL DETERMINATION OF TITANIUM-OXIDE NANOPARTICLES BY X-RAY ABSORPTION SPECTROSCOPY

    Institute of Scientific and Technical Information of China (English)

    Z.Y.Wu; Y.N.Xie; Q.H.Zhang; L.Gao; Z.Z.Chen; J.Zhang; K.Ibrahim; M.I.Abbas; G.Li; Y.Tao; T.D.Hu; F.Q.Liu; H.J.Qian

    2002-01-01

    As a potential application of titanium-oxide nanoparticles, it is extremely importantto investigate a detailed picture of the surface and interior structural properties ofnanocrystalline materials, such as rutile and anatase with diameters 7.0 and 4.5nm,respectively. X-ray absorption spectroscopy has been used to identify the local Ti envi-ronment and related electronic structure. We combine the experimental results at theTi edge in both bulk and nano-crystals to determine the lattice distortion in terms ofdifferently characteristic preedge features and the variation in the multiple-scatteringregion of X-ray absorption near-edge structure (XANES) spectra. The relationshipbetween the transition peaks and the surface-to volume ratio is also discussed.

  1. First-principles calculations of the near-edge optical properties of β-Ga2O3

    Science.gov (United States)

    Mengle, Kelsey A.; Shi, Guangsha; Bayerl, Dylan; Kioupakis, Emmanouil

    2016-11-01

    We use first-principles calculations based on many-body perturbation theory to investigate the near-edge electronic and optical properties of β-Ga2O3. The fundamental band gap is indirect, but the minimum direct gap is only 29 meV higher in energy, which explains the strong near-edge absorption. Our calculations verify the anisotropy of the absorption onset and explain the range (4.4-5.0 eV) of experimentally reported band-gap values. Our results for the radiative recombination rate indicate that intrinsic light emission in the deep-ultra-violet (UV) range is possible in this indirect-gap semiconductor at high excitation. Our work demonstrates the applicability of β-Ga2O3 for deep-UV detection and emission.

  2. Solution spectroelectrochemical cell for in situ X-ray absorption fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Antonio, M.R.; Soderholm, L. [Argonne National Lab., IL (United States). Chemistry Div.; Song, I. [Case Western Reserve Univ., Cleveland, OH (United States)

    1995-06-12

    A purpose-built spectroelectrochemical cell for in situ fluorescence XAFS (X-ray Absorption Fine Structure) measurements of bulk solution species during constant-potential electrolysis is described. The cell performance was demonstrated by the collection of europium L{sub 3}-edge XANES (X-ray Absorption Near Edge Structure) throughout the course of electrolysis of an aqueous solution of EuCl{sub 3}{center_dot}6H{sub 2}O in 1 M H{sub 2}SO{sub 4}. The europium L{sub 3}-edge resonances reported here for the Eu{sup III} and Eu{sup II} ions demonstrate that their 2p{sub 3/2} {yields} 5d electronic transition probabilities are not the same.

  3. 同步辐射软X射线近边吸收谱方法研究长期施肥对黑土有机碳官能团的影响%Effects of Long-Term Fertilization on Organic Carbon Functional Groups in Black Soil as Revealed by Synchrotron Radiation Soft X-Ray Near-Edge Absorption Spectroscopy

    Institute of Scientific and Technical Information of China (English)

    王楠; 王帅; 王青贺; 董培博; 李翠兰; 张晋京; 高强; 赵屹东

    2012-01-01

    以定位20年的黑土肥料试验为平台,利用同步辐射软X射线近边吸收谱(C-1s NEXAFS)方法,研究了长期施用化肥以及化肥配施玉米秸秆对土壤有机碳官能团的影响.结果表明:与不施肥的空白处理(CK)相比,单施化肥(N,NPK)后土壤的芳香C和羧基C含量增加,脂族C和羰基C含量下降,脂族C/芳香C比值降低;与单施化肥处理相比,化肥配施玉米秸秆后芳香C含量下降而脂族C含量增加,脂族C/芳香C比值增加,并随玉米秸秆用量增加表现的更为明显;无论配施玉米秸秆与否,NPK肥混施处理的芳香C、脂族C以及脂族C/芳香C比值均高于单施N肥处理.上述结果说明,单施化肥比不施肥使土壤有机碳官能团中芳香类化合物的相对比例增加,而脂肪烃类化合物的相对比例下降;化肥配施玉米秸秆则比单施化肥增加了脂肪烃类化合物的相对比例,配施高量比低量玉米秸秆的增加趋势更为明显,同时NPK肥混施比单施N肥有利于提高脂肪烃类化合物的相对比例.C-1s NEXAFS方法能够原位表征长期定位施肥条件下土壤有机碳官能团组成的变化.%A 20 years (1984-2004) stationary field experiment was conducted to evaluate the effects of long-term application of chemical fertilizers (N or NPK) alone or in combination with low (0.125 kg o hm~z) or high dose of corn stalk (0. 25 kg · hm‐2) on organic carbon functional groups in black soil using synchrotron radiation soft X-ray near-edge absorption spectroscopy (C-ls NEXAFS). Compared with the control (CK) treatment, the aromatic C and the carboxyl C of soil increased, whereas the aliphatic C, the carbonyl C and the aliphatic C/aromatic C ratio decreased after the application of chemical fertilizer alone. After the application of chemical fertilizations in combined with corn stalk, the aromatic C decreased while the aliphatic C and the aliphatic C/aromatic C ratio increased as compared to N or NPK fertilizer

  4. Solvation structure of the halides from x-ray absorption spectroscopy

    Science.gov (United States)

    Antalek, Matthew; Pace, Elisabetta; Hedman, Britt; Hodgson, Keith O.; Chillemi, Giovanni; Benfatto, Maurizio; Sarangi, Ritimukta; Frank, Patrick

    2016-07-01

    Three-dimensional models for the aqueous solvation structures of chloride, bromide, and iodide are reported. K-edge extended X-ray absorption fine structure (EXAFS) and Minuit X-ray absorption near edge (MXAN) analyses found well-defined single shell solvation spheres for bromide and iodide. However, dissolved chloride proved structurally distinct, with two solvation shells needed to explain its strikingly different X-ray absorption near edge structure (XANES) spectrum. Final solvation models were as follows: iodide, 8 water molecules at 3.60 ± 0.13 Å and bromide, 8 water molecules at 3.40 ± 0.14 Å, while chloride solvation included 7 water molecules at 3.15 ± 0.10 Å, and a second shell of 7 water molecules at 4.14 ± 0.30 Å. Each of the three derived solvation shells is approximately uniformly disposed about the halides, with no global asymmetry. Time-dependent density functional theory calculations simulating the chloride XANES spectra following from alternative solvation spheres revealed surprising sensitivity of the electronic state to 6-, 7-, or 8-coordination, implying a strongly bounded phase space for the correct structure during an MXAN fit. MXAN analysis further showed that the asymmetric solvation predicted from molecular dynamics simulations using halide polarization can play no significant part in bulk solvation. Classical molecular dynamics used to explore chloride solvation found a 7-water solvation shell at 3.12 (-0.04/+0.3) Å, supporting the experimental result. These experiments provide the first fully three-dimensional structures presenting to atomic resolution the aqueous solvation spheres of the larger halide ions.

  5. Influence of near-edge processes in the elemental analysis using X-ray emission-based techniques

    Indian Academy of Sciences (India)

    Gurjeet Singh; Sunil Kumar; N Singh; J Goswamy; D Mehta

    2011-02-01

    The near-edge processes, such as X-ray absorption fine structure (XAFS) andresonant Raman scattering (RRS), are not incorporated in the available theoretical attenuation coefficients, which are known to be reliable at energies away from the shell/subshell ionization thresholds of the attenuator element. Theoretical coefficients are generally used to estimate matrix corrections in routine quantitative elemental analysis based on various X-ray emission techniques. A tabulation of characteristic X-ray energies across the periodic table is provided where those X-rays are expected to alter the attenuation coefficients due to XAFS from a particular shell/subshell of the attenuator element. The influence of XAFS to the attenuation coefficient depends upon the atomic environment and the photoelectron wave vector, i.e., difference in energies of incident X-ray and the shell/subshell ionization threshold of the attenuator element. Further, the XAFS at a shell/subshell will significantly alter the total attenuation coefficient if the jump ratio at that shell/subshell is large, e.g., the K shell, L3 subshell and M5 subshell. The tabulations can be considered as guidelines so as to know what can be expected due to XAFS in typical photon-induced X-ray emission spectrometry.

  6. X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yachandra, Vittal K.

    2009-07-09

    This review gives a brief description of the theory and application of X-ray absorption spectroscopy, both X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), especially, pertaining to photosynthesis. The advantages and limitations of the methods are discussed. Recent advances in extended EXAFS and polarized EXAFS using oriented membranes and single crystals are explained. Developments in theory in understanding the XANES spectra are described. The application of X-ray absorption spectroscopy to the study of the Mn4Ca cluster in Photosystem II is presented.

  7. Interpretation of the pre-edge X-ray absorption fine structures in MnO

    Institute of Scientific and Technical Information of China (English)

    LI Shu-Jun; HU Rong; HU Tian-Dou; XIE Ya-Ning; ZHANG Jing; TAO Ye; WU Zi-Yu

    2003-01-01

    The weak pre-edge features in the Mn K-edge X-ray absorption near-edge structure (XANES) spectrumof manganese monoxide (MnO) were investigated by comparing experimental data with dipolar and quadrupolarcross-section calculations in the framework of multiple-scattering theory. We assign the first pre-edge feature to a di-rect quadrupolar transition from Is core state to 3d molecular orbitals of the central atom, e.g., the lowest in energy,due to the more effective attraction of the core hole. The second peak in this region arises unambiguously from thehybridization between p-orbitals of the central atom with higher-shell metal octahedral orbitals.

  8. Structure of Liquid Aluminum and Hydrogen Absorption

    Institute of Scientific and Technical Information of China (English)

    LIU Yang; DAI Yongbing; WANG Jun; SHU Da; SUN Baode

    2011-01-01

    The hydrogen content in aluminum melts at different temperature was detected. The structure in aluminum melts was investigated by molecular dynamics simulation. The first peak position of pair correlation function, atomic coordination number and viscosity of aluminum melts were calculated and they changed abnormally in the same temperature range. The mechanism of hydrogen absorption has been discussed. From molecular dynamics calculations, the interdependence between melt structural properties and hydrogen absorption were obtained.

  9. FDMX: extended X-ray absorption fine structure calculations using the finite difference method.

    Science.gov (United States)

    Bourke, Jay D; Chantler, Christopher T; Joly, Yves

    2016-03-01

    A new theoretical approach and computational package, FDMX, for general calculations of X-ray absorption fine structure (XAFS) over an extended energy range within a full-potential model is presented. The final-state photoelectron wavefunction is calculated over an energy-dependent spatial mesh, allowing for a complete representation of all scattering paths. The electronic potentials and corresponding wavefunctions are subject to constraints based on physicality and self-consistency, allowing for accurate absorption cross sections in the near-edge region, while higher-energy results are enabled by the implementation of effective Debye-Waller damping and new implementations of second-order lifetime broadening. These include inelastic photoelectron scattering and, for the first time, plasmon excitation coupling. This is the first full-potential package available that can calculate accurate XAFS spectra across a complete energy range within a single framework and without fitted parameters. Example spectra are provided for elemental Sn, rutile TiO2 and the FeO6 octahedron.

  10. Thin structured rigid body for acoustic absorption

    Science.gov (United States)

    Starkey, T. A.; Smith, J. D.; Hibbins, A. P.; Sambles, J. R.; Rance, H. J.

    2017-01-01

    We present a thin acoustic metamaterial absorber, comprised of only rigid metal and air, that gives rise to near unity absorption of airborne sound on resonance. This simple, easily fabricated, robust structure comprising a perforated metal plate separated from a rigid wall by a deeply subwavelength channel of air is an ideal candidate for a sound absorbing panel. The strong absorption in the system is attributed to the thermo-viscous losses arising from a sound wave guided between the plate and the wall, defining the subwavelength channel.

  11. Lead uptake in diverse plant families: a study applying X-ray absorption near edge spectroscopy.

    Science.gov (United States)

    Bovenkamp, Gudrun L; Prange, Alexander; Schumacher, Wolfgang; Ham, Kyungmin; Smith, Aaron P; Hormes, Josef

    2013-05-07

    The chemical environment of lead in roots and leaves of plants from four different plant families and a lichen from a former lead mining site in the Eifel Mountains in Germany was determined by Pb L3-edge XANES measurements using solid reference compounds and also aqueous solutions of different ionic strength simulating the plant environment. Pb(2+) ions in the plants were found to have two major coordinations, one with nine oxygen atoms in the first coordination shell similar to outer-sphere complexation and a second coordination with just three oxygen atoms similar to inner-sphere complexation. This can be interpreted assuming that lead is sorbed on the surface of cell walls depending on the concentration of lead in the soil solution. Pb L3-edge XANES spectra of dried and fresh plant samples are very similar because sorption does not change with removal of water but only because of the initial ionic strength. No bonding to biologically important groups (-S, - N) or precipitation (-PO4) was found.

  12. Towards simultaneous measurements of electronic and structural properties in ultra-fast x-ray free electron laser absorption spectroscopy experiments.

    Science.gov (United States)

    Gaudin, J; Fourment, C; Cho, B I; Engelhorn, K; Galtier, E; Harmand, M; Leguay, P M; Lee, H J; Nagler, B; Nakatsutsumi, M; Ozkan, C; Störmer, M; Toleikis, S; Tschentscher, Th; Heimann, P A; Dorchies, F

    2014-04-17

    The rapidly growing ultrafast science with X-ray lasers unveils atomic scale processes with unprecedented time resolution bringing the so called "molecular movie" within reach. X-ray absorption spectroscopy is one of the most powerful x-ray techniques providing both local atomic order and electronic structure when coupled with ad-hoc theory. Collecting absorption spectra within few x-ray pulses is possible only in a dispersive setup. We demonstrate ultrafast time-resolved measurements of the LIII-edge x-ray absorption near-edge spectra of irreversibly laser excited Molybdenum using an average of only few x-ray pulses with a signal to noise ratio limited only by the saturation level of the detector. The simplicity of the experimental set-up makes this technique versatile and applicable for a wide range of pump-probe experiments, particularly in the case of non-reversible processes.

  13. Multiple scattering approach to X-ray absorption spectroscopy

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    In this paper we present the state of the art of the theoretical background needed for analyzing X-ray absorption spectra in the whole energy range. The multiple-scattering (MS) theory is presented in detail with some applications on real systems. We also describe recent progress in performing geometrical fitting of the XANES (X-ray absorption near-edge structure) energy region and beyond using a full multiple-scattering approach.

  14. Local atomic structure investigation of AlFeCuCrMgx (0.5, 1, 1.7) high entropy alloys: X-ray absorption spectroscopy study

    Science.gov (United States)

    Maulik, Ornov; Patra, N.; Bhattacharyya, D.; Jha, S. N.; Kumar, Vinod

    2017-02-01

    The present paper reports local atomic structure investigation of novel AlFeCuCrMgx (x=0.5, 1, 1.7) high entropy alloys (HEAs) produced by mechanical alloying using Fe, Cr and Cu K-edge X-ray absorption near edge spectroscopy (XANES) and extended x-ray absorption fine structure (EXAFS) spectroscopy. XANES spectra measured at Fe and Cr K-edges resemble that of the respective pure metal foils, while the spectrum measured at Cu K-edge manifests the presence of some other phases in the as-milled alloys. The radial distribution functions (RDFs) obtained from Fourier transformation of EXAFS spectra support the formation of disordered BCC structure.

  15. Intestinal absorption of specific structured triacylglycerols

    DEFF Research Database (Denmark)

    Mu, Huiling; Høy, Carl-Erik

    2001-01-01

    To clarify the intestinal absorption pathway of medium-chain fatty acids from MMM-type structured triaclyglycerols containing both medium- and long-chain fatty acids, we studied the lymphatic transport of 1,3-dioctanoyl-2-linoleoyl-sn- glycerol (8:0/18:2/8:0), 1,3-didecanoyl-2-linoleoyl...... and activated into CoA, and reacylated into triacylglycerols in the enterocyte, The hydrolysis of MLM-type STAG is predominantly partial hydrolysis, whereas part of the STAG can also be hydrolyzed to free glycerol and free fatty acids. - Mu, H., and CE. Hoy. Intestinal absorption of specific structured......-sn-glycerol (10:0/18:2/10:0), and 1,3-didodecanoyl-2-linoleoyl-sn-glycerol (12:0/18:2/12:0) in a rat model. Safflower oil was used in the absorption study in order to compare the absorption of medium- chain fatty acids and long-chain fatty acids, The triacylglycerol species of lymph Lipids were separated...

  16. X-ray absorption fine structure analysis of the local environment of zinc in dentine treated with zinc compounds.

    Science.gov (United States)

    Takatsuka, Tsutomu; Hirano, Junko; Matsumoto, Hitoshi; Honma, Tetsuo

    2005-04-01

    It has been reported that zinc oxide (ZnO) inhibits dentine demineralization. By using the X-ray absorption fine structure (XAFS) technique, our aims in this study were to provide information about the local environment of zinc atoms in dentine that had been treated with zinc compounds. We measured the Zn K-edge X-ray absorption near-edge structure (XANES) and the extended X-ray absorption fine structure (EXAFS) of dentine specimens treated with zinc chloride or ZnO. In XAFS analyses, the spectra of dentine specimens treated with ZnO (D-ZO) or with zinc chloride (D-ZC) were similar and obviously different from the reference ZnO spectrum. This suggests that most of the zinc atoms detected in D-ZO are not derived from particles of ZnO. The spectra of D-ZO and D-ZC were similar to the spectrum of the synthetic, zinc-containing hydroxyapatite, but were not similar to that of zinc in ZnCl2-treated collagen. The results of this study suggest that most of the zinc atoms detected were attached to hydroxyapatite and not to collagen.

  17. Coherent perfect absorption in photonic structures

    CERN Document Server

    Baldacci, Lorenzo; Tredicucci, Alessandro

    2016-01-01

    The ability to drive a system with an external input is a fundamental aspect of light-matter interaction. The coherent perfect absorption (CPA) phenomenon extends to the general multibeam interference phenomenology the well known critical coupling concepts. This interferometric control of absorption can be employed to reach full delivery of optical energy to nanoscale systems such as plasmonic nanoparticles, and multi-port interference can be used to enhance the absorption of a nanoscale device when it is embedded in a strongly scattering system, with potential applications to nanoscale sensing. Here we review the two-port CPA in reference to photonic structures which can resonantly couple to the external fields. A revised two-port theory of CPA is illustrated, which relies on the Scattering Matrix formalism and is valid for all linear two-port systems with reciprocity. Through a semiclassical approach, treating two-port critical coupling conditions in a non-perturbative regime, it is demonstrated that the st...

  18. X-Ray Absorption and Scattering by Interstellar Grains

    CERN Document Server

    Hoffman, John A

    2015-01-01

    Interstellar abundance determinations from fits to X-ray absorption edges often rely on the following false assumptions: (1) the grains are "optically thin" at the observed X-ray wavelengths, and (2) scattering is insignificant and can be ignored. We show instead that scattering contributes significantly to the attenuation of X-rays for realistic dust grain size distributions and substantially modifies the spectrum near absorption edges of elements present in grains. The dust attenuation modules used in major X-ray spectral fitting programs do not take this into account. We show that the consequences of neglecting scattering on the determination of interstellar elemental abundances are modest; however, scattering (along with uncertainties in the grain size distribution) must be taken into account when near-edge extinction fine structure is used to infer dust mineralogy. We advertise the benefits and accuracy of anomalous diffraction theory for both X-ray halo analysis and near edge absorption studies. An open...

  19. Application of X-ray Absorption Spectroscopy to the study of nuclear structural materials

    Science.gov (United States)

    Liu, Shanshan

    One of key technologies for the next generation nuclear systems are advanced materials, including high temperature structural materials, fast neutron resistance core materials and so on. Local structure determination in these systems, which often are crystallographically intractable, is critical to gaining an understanding of their properties. In this thesis, X-ray Absorption Spectroscopy (XAS), including Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Absorption Near Edge Structure (XANES), is used to examine the geometric and electronic structure of nuclear structural materials under varying conditions. The thesis is divided into two main sections. The first examines the structural analysis of nanostructured ferritic alloys (NFA) which are dispersion strengthened by an ultra high density of Y-Ti-O enriched nano-features, resulting in remarkable high temperature creep strength and radiation damage resistance. Titanium and Yttrium K-edge XAS shows commercial alloys MA957 and J12YWT more closely resemble the as received Fe-14Cr-3W-0.4Ti (wt. %) powders, and mechanically alloyed (MA) powders with 0.25Y2O3 (wt. %). It shows that a significant fraction of substitutional Ti remains dissolved in the (BCC) ferrite matrix. In contrast, annealed powders and hot isostatic press (HIP) consolidated alloys show high temperature heat treatments shift the Y and Ti to more oxidized states that are consistent with combinations of Y2Ti2O7 and, especially, TiO. The second section describes corrosion studies of Pb with 316L stainless steel, molybdenum and spinet (MgAl2O4) at high temperature by XAS. The corrosion of fuel cladding and structural materials by liquid lead at elevated temperatures is an issue that must be considered when designing advanced nuclear systems and high-power spallation neutron targets. The results of ex-situ studies show that a Mo substrate retained a smooth and less corroded surface than 316L stainless steel sample at elevated temperature. In

  20. Quick extended x-ray absorption fine structure instrument with millisecond time scale, optimized for in situ applications.

    Science.gov (United States)

    Khalid, S; Caliebe, W; Siddons, P; So, I; Clay, B; Lenhard, T; Hanson, J; Wang, Q; Frenkel, A I; Marinkovic, N; Hould, N; Ginder-Vogel, M; Landrot, G L; Sparks, D L; Ganjoo, A

    2010-01-01

    In order to learn about in situ structural changes in materials at subseconds time scale, we have further refined the techniques of quick extended x-ray absorption fine structure (QEXAFS) and quick x-ray absorption near edge structure (XANES) spectroscopies at beamline X18B at the National Synchrotron Light Source. The channel cut Si (111) monochromator oscillation is driven through a tangential arm at 5 Hz, using a cam, dc motor, pulley, and belt system. The rubber belt between the motor and the cam damps the mechanical noise. EXAFS scan taken in 100 ms is comparable to standard data. The angle and the angular range of the monochromator can be changed to collect a full EXAFS or XANES spectrum in the energy range 4.7-40.0 KeV. The data are recorded in ascending and descending order of energy, on the fly, without any loss of beam time. The QEXAFS mechanical system is outside the vacuum system, and therefore changing the mode of operation from conventional to QEXAFS takes only a few minutes. This instrument allows the acquisition of time resolved data in a variety of systems relevant to electrochemical, photochemical, catalytic, materials, and environmental sciences.

  1. Polarized X-ray absorption spectroscopy of single-crystal Mn(V) complexes relevant to the oxygen-evolving complex of photosystem II

    DEFF Research Database (Denmark)

    Yano, Junko; Robblee, John; Pushkar, Yulia

    2007-01-01

    structure of the metal site was then studied by measuring the polarization dependence of X-ray absorption near-edge spectroscopy (XANES) pre-edge spectra (1s to 3d transition) and comparing with the results of density functional theory (DFT) calculations. The Mn(V)-nitrido compound, in which the manganese...

  2. 近边X光吸收谱(XANES)的发展%Advances in X-Ray Absorpion Near Edge Struture (XANES)

    Institute of Scientific and Technical Information of China (English)

    寇元; 殷元骐

    1989-01-01

    @@微观的局部有序指明了了解复杂体系性质的道路。蛋白质的生物功能、催化剂的活性、金属表面的吸附及超导体的电性能等,测定其局部结构是认识这些体系的第一步。科学的不断发展使局部结构测定的必要性日增,而发展的科学本身又从理论上和技术上孕育了新的实验探测方法。 以同步辐射为光源的X光吸收精细结构谱(X-ray Absorption Fine Structure Spectroscopy,简称X光吸收谱,XAS)是研究复杂体系的有力工具。它的潜力,从理论上讲,在于可以探测非晶体系中任选原子的局部结构。 虽然早期的研究已经明确地将X光吸收谱分为两个能量范围,低能的Kossel结构和高能的Kronig结构,但是只是由于70年代Sayers等人的工作[1,2]才使Kronig结构的分析趋于成熟,成为探测无序体系近邻结构的独特有效的EXAFS方法。同步辐射X光源的应用及EXAFS取得的成功促进了Kossel结构研究的发展。近年来X光吸收近边结构谱(XANES,即X-ray Absorption NearEdge Structure)已作为直接探测原子电荷密度、分子终态能级和配位几何信息的新技术而成为与EXAFS互补的另一有力工具[3-5]。

  3. X-ray absorption near the edge structure and x-ray photoelectron spectroscopy studies on pyrite prepared by thermally sulfurizing iron films

    Institute of Scientific and Technical Information of China (English)

    Zhang Hui; Liu Ying-Shu; Wang Bao-Yi; Wei Long; Kui Re-Xi; Qian Hai-Jie

    2009-01-01

    This paper reports how pyrite films were prepared by thermal sulfurization of magnetron sputtered iron films and characterized by x-ray absorption near edge structure spectra and x-ray photoelectron spectroscopy on a 4B9B beam line at the Beijing Synchrotron Radiation Facility. The band gap of the pyrite agrees well with the optical band gap obtained by a spectrophotometer. The octahedral symmetry of pyrite leads to the splitting of the d orbit into t2g and eg levels. The high spin and low spin states were analysed through the difference of electron exchange interaction and the orbital crystal field. Only when the crystal field splitting is higher than 1.5 eV, the two weak peaks above the white lines can appear, and this was approved by experiments in the present work.

  4. Composite Sandwich Structures for Shock Mitigation and Energy Absorption

    Science.gov (United States)

    2016-06-28

    June 29, 2016 Grant Title: Composite Sandwich Structures for Shock Mitigation and Energy Absorption Grant Number: NOOO 14-11-1-0485 Principal...NUMBER Composite Sandwich Structures for Shock Mitigation and Energy Absorption Sb. GRANT NUMBER N00014-11 -1-0485 Sc. PROGRAM ELEMENT NUMBER 6...foam cores offered greater blast resistance and energy absorption than the heavier and stronger foam cores. This was found to be the case even on an

  5. Thermally detected optical absorption in sophisticated nitride structures

    Energy Technology Data Exchange (ETDEWEB)

    Vasson, A.; Leymarie, J. [LASMEA-UMR 6602 CNRS-UBP, 63177 Aubiere Cedex (France); Shubina, T.V. [Ioffe Physico-Technical Institute, RAS, St. Petersburg 194021 (Russian Federation)

    2005-02-01

    The thermally detected optical absorption (TDOA) is applied to elucidate peculiarities of absorption in nitride structures of unusual morphology like GaN nanocolumns or InN layers with various imperfections. A study of GaN structures permits us to establish position of an absorption edge in TDOA spectra. We demonstrate that the absorption edge is different in GaN regions of opposite polarities. In InN with metallic In inclusions, this technique enable separation of InN interband absorption and extinction related to the Mie resonances, if the latter are below the principal absorption edge. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Optimal design of porous structures for the fastest liquid absorption.

    Science.gov (United States)

    Shou, Dahua; Ye, Lin; Fan, Jintu; Fu, Kunkun

    2014-01-14

    Porous materials engineered for rapid liquid absorption are useful in many applications, including oil recovery, spacecraft life-support systems, moisture management fabrics, medical wound dressings, and microfluidic devices. Dynamic absorption in capillary tubes and porous media is driven by the capillary pressure, which is inversely proportional to the pore size. On the other hand, the permeability of porous materials scales with the square of the pore size. The dynamic competition between these two superimposed mechanisms for liquid absorption through a heterogeneous porous structure may lead to an overall minimum absorption time. In this work, we explore liquid absorption in two different heterogeneous porous structures [three-dimensional (3D) circular tubes and porous layers], which are composed of two sections with variations in radius/porosity and height. The absorption time to fill the voids of porous constructs is expressed as a function of radius/porosity and height of local sections, and the absorption process does not follow the classic Washburn's law. Under given height and void volume, these two-section structures with a negative gradient of radius/porosity against the absorption direction are shown to have faster absorption rates than control samples with uniform radius/porosity. In particular, optimal structural parameters, including radius/porosity and height, are found that account for the minimum absorption time. The liquid absorption in the optimized porous structure is up to 38% faster than in a control sample. The results obtained can be used a priori for the design of porous structures with excellent liquid management property in various fields.

  7. Electronic structure of copper phthalocyanine : An experimental and theoretical study of occupied and unoccupied levels

    NARCIS (Netherlands)

    Evangelista, Fabrizio; Carravetta, Vincenzo; Stefani, Giovanni; Jansik, Branislav; Alagia, Michele; Stranges, Stefano; Ruocco, Alessandro

    2007-01-01

    An experimental and theoretical study of the electronic structure of copper phthalocyanine (CuPc) molecule is presented. We performed x-ray photoemission spectroscopy (XPS) and photoabsorption [x-ray absorption near-edge structure (XANES)] gas phase experiments and we compared the results with self-

  8. X-ray absorption fine structure spectroscopic determination of plutonium speciation at the Rocky Flats environmental technology

    Energy Technology Data Exchange (ETDEWEB)

    Lezama-pacheco, Juan S [Los Alamos National Laboratory; Conradson, Steven D [Los Alamos National Laboratory; Clark, David L [Los Alamos National Laboratory

    2008-01-01

    X-ray Absorption Fine Structure spectroscopy was used to probe the speciation of the ppm level Pu in thirteen soil and concrete samples from the Rocky Flats Environmental Technology Site in support of the site remediation effort that has been successfully completed since these measurements. In addition to X-ray Absorption Near Edge Spectra, two of the samples yielded Extended X-ray Absorption Fine Structure spectra that could be analyzed by curve-fits. Most of these spectra exhibited features consistent with PU(IV), and more specificaJly, PuO{sub 2+x}-type speciation. Two were ambiguous, possibly indicating that Pu that was originally present in a different form was transforming into PuO{sub 2+x}, and one was interpreted as demonstrating the presence of an unusual Pu(VI) compound, consistent with its source being spills from a PUREX purification line onto a concrete floor and the resultant extreme conditions. These experimental results therefore validated models that predicted that insoluble PuO{sub 2+x} would be the most stable form of Pu in equilibrium with air and water even when the source terms were most likely Pu metal with organic compounds or a Pu fire. A corollary of these models' predictions and other in situ observations is therefore that the minimal transport of Pu that occurred on the site was via the resuspension and mobilization of colloidal particles. Under these conditions, the small amounts of diffusely distributed Pu that were left on the site after its remediation pose only a negligible hazard.

  9. Absorption enhancement and total absorption in a graphene-waveguide hybrid structure

    Science.gov (United States)

    Guo, Jun; Wu, Leiming; Dai, Xiaoyu; Xiang, Yuanjiang; Fan, Dianyuan

    2017-02-01

    We propose a graphene/planar waveguide hybrid structure, and demonstrate total absorption in the visible wavelength range by means of attenuated total reflectance. The excitation of planar waveguide mode, which has strong near field enhancement and increased light interaction length with graphene, plays a vital role in total absorption. We analyze the origin and physical insight of total absorption theoretically by using an approximated reflectance, and show how to design such hybrid structure numerically. Utilizing the tunability of doped graphene, we discuss the possible application in optical modulators. We also achieve broadband absorption enhancement in near-IR range by cascading multiple graphene-waveguide hybrid structures. We believe our results will be useful not only for potential applications in optical devices, but also for studying other two-dimension materials.

  10. Absorption enhancement and total absorption in a graphene-waveguide hybrid structure

    Directory of Open Access Journals (Sweden)

    Jun Guo

    2017-02-01

    Full Text Available We propose a graphene/planar waveguide hybrid structure, and demonstrate total absorption in the visible wavelength range by means of attenuated total reflectance. The excitation of planar waveguide mode, which has strong near field enhancement and increased light interaction length with graphene, plays a vital role in total absorption. We analyze the origin and physical insight of total absorption theoretically by using an approximated reflectance, and show how to design such hybrid structure numerically. Utilizing the tunability of doped graphene, we discuss the possible application in optical modulators. We also achieve broadband absorption enhancement in near-IR range by cascading multiple graphene-waveguide hybrid structures. We believe our results will be useful not only for potential applications in optical devices, but also for studying other two-dimension materials.

  11. Pre-edge features in X-ray absorption structure of Mn in GaMnN, GaMnAs and GeMn

    Energy Technology Data Exchange (ETDEWEB)

    Titov, A. [A.M. Prokhorov General Physics Institute, Russian Academy of Sciences, Vavilov str. 38, 119991 Moscow (Russian Federation) and ' Nanophysique et Semiconducteurs' , CEA-CNRS-Universite Joseph Fourier Grenoble, Laboratoire de Spectrometrie Physique, BP 87, 38402 St Martin d' Heres cedex (France)]. E-mail: titov@nsc.gpi.ru; Kulatov, E. [A.M. Prokhorov General Physics Institute, Russian Academy of Sciences, Vavilov str. 38, 119991 Moscow (Russian Federation); Uspenskii, Yu.A. [Lebedev Physical Institute, Russian Academy of Sciences, Leninskii prosp. 53, 119991 Moscow (Russian Federation); Biquard, X. [DRFMC-SP2M, CEA Grenoble-38054 Grenoble cedex 9 (France); Halley, D. [' Nanophysique et Semiconducteurs' , CEA-CNRS-Universite Joseph Fourier Grenoble, Laboratoire de Spectrometrie Physique, BP 87, 38402 St Martin d' Heres cedex (France); Kuroda, S. [' Nanophysique et Semiconducteurs' , CEA-CNRS-Universite Joseph Fourier Grenoble, Laboratoire de Spectrometrie Physique, BP 87, 38402 St Martin d' Heres cedex (France); Bellet-Amalric, E. [' Nanophysique et Semiconducteurs' , CEA-CNRS-Universite Joseph Fourier Grenoble, Laboratoire de Spectrometrie Physique, BP 87, 38402 St Martin d' Heres cedex (France); DRFMC-SP2M, CEA Grenoble-38054 Grenoble cedex 9 (France); Mariette, H. [' Nanophysique et Semiconducteurs' , CEA-CNRS-Universite Joseph Fourier Grenoble, Laboratoire de Spectrometrie Physique, BP 87, 38402 St Martin d' Heres cedex (France); Cibert, J. [Laboratoire Louis Neel, CNRS, BP 166, 38042 Grenoble cedex 9 (France)

    2006-05-15

    Ga{sub 1-x}Mn{sub x}N samples with a wide range of concentrations, from x=0.003 to 0.057, were grown by molecular beam epitaxy. X-ray diffraction and the simulation of the extended X-ray absorption fine structure (EXAFS) confirmed the wurtzite structure of the samples, without any secondary phase, and the location of Mn in the gallium sublattice of GaN. The valence state of Mn was studied using the X-ray absorption near-edge structure (XANES) at the K-edge of Mn. The shape of the measured XANES spectra does not depend on the Mn concentration: that implies the same valence state and local atomic structure around the Mn atom in all samples. A calculation of the electronic band structure of GaMnN, GaMnAs, GeMn and the XANES spectra of Mn in GaMnN was performed using the linearized augmented plane wave (LAPW) method. The calculated spectra fit well our experimental data. In particular, the comparison demonstrates that a peak in the pre-edge structure is directly related to the 3+ valence state of Mn. This was confirmed experimentally by measurements of the Mn K-edge in GaMn{sup 2+}As and ZnMn{sup 2+}Te. An application of proposed interpretation for GeMn is discussed.

  12. Pre-edge features in X-ray absorption structure of Mn in GaMnN, GaMnAs and GeMn

    Science.gov (United States)

    Titov, A.; Kulatov, E.; Uspenskii, Yu. A.; Biquard, X.; Halley, D.; Kuroda, S.; Bellet-Amalric, E.; Mariette, H.; Cibert, J.

    2006-05-01

    Ga1-xMnxN samples with a wide range of concentrations, from x=0.003 to 0.057, were grown by molecular beam epitaxy. X-ray diffraction and the simulation of the extended X-ray absorption fine structure (EXAFS) confirmed the wurtzite structure of the samples, without any secondary phase, and the location of Mn in the gallium sublattice of GaN. The valence state of Mn was studied using the X-ray absorption near-edge structure (XANES) at the K-edge of Mn. The shape of the measured XANES spectra does not depend on the Mn concentration: that implies the same valence state and local atomic structure around the Mn atom in all samples. A calculation of the electronic band structure of GaMnN, GaMnAs, GeMn and the XANES spectra of Mn in GaMnN was performed using the linearized augmented plane wave (LAPW) method. The calculated spectra fit well our experimental data. In particular, the comparison demonstrates that a peak in the pre-edge structure is directly related to the 3+ valence state of Mn. This was confirmed experimentally by measurements of the Mn K-edge in GaMnAs and ZnMnTe. An application of proposed interpretation for GeMn is discussed.

  13. Asymmetry and the Nucleosynthetic Signature of Nearly Edge-Lit Detonation in White Dwarf Cores

    CERN Document Server

    Chamulak, David A; Seitenzahl, Ivo R; Truran, James W

    2011-01-01

    Most of the leading explosion scenarios for Type Ia supernovae involve the nuclear incineration of a white dwarf star through a detonation wave. Several scenarios have been proposed as to how this detonation may actually occur, but the exact mechanism and environment in which it takes place remain unknown. We explore the effects of an off-center initiated detonation on the spatial distribution of the nucleosynthetic yield products in a toy model - a pre-expanded near Chandrasekhar-mass white dwarf. We find that a single near edge-lit detonation results in asymmetries in the density and thermal profiles, notably the expansion timescale, throughout the supernova. We demonstrate that this asymmetry of the thermodynamic trajectories should be common to off-center detonations where a small amount of the star is burned prior to detonation. The asymmetry stems from the fact that in one hemisphere the propagation direction of the detonation wave is largely in the direction of final (radial) expansion, whereas in the ...

  14. Structure and Bonding in Amorphous Cr1-xCx Nanocomposite Thin Films: X-ray Absorption Spectra and First-Principles Calculation

    CERN Document Server

    Olovsson, Weine; Magnuson, Martin

    2016-01-01

    The local structure and chemical bonding in two-phase amorphous Cr$_{1-x}$C$_{x}$ nanocomposite thin films are investigated by Cr $K$-edge ($1s$) X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies in comparison to theory. By utilizing the computationally efficient \\textit{stochastic quenching} (SQ) technique, we reveal the complexity of different Cr-sites in the transition metal carbides, highlighting the need for large scale averaging to obtain theoretical XANES and EXAFS spectra for comparison with measurements. As shown in this work, it is advantageous to use \\textit{ab initio} theory as an assessment to correctly model and fit experimental spectra and investigate the trends of bond lengths and coordination numbers in complex amorphous materials. With sufficient total carbon content ($\\geq$ 30 at\\%), we find that the short-range coordination in the amorphous carbide phase exhibit similarities to that of a Cr$_{7}$C$_{3\\pm{}y}$ structure, while e...

  15. Core level excitations — A fingerprint of structural and electronic properties of epitaxial silicene

    NARCIS (Netherlands)

    Friedlein, R.; Fleurence, A.; Aoyagi, K.; Jong, de M.P.; Van Bui, H.; Wiggers, F.B.; Yoshimoto, S.; Koitaya, T.; Shimizu, S.; Noritake, H.; Mukai, K.; Yoshinobu, J.; Yamada-Takamura, Y.

    2014-01-01

    From the analysis of high-resolution Si 2p photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra, we show that core level excitations of epitaxial silicene on ZrB2(0001) thin films are characteristically different from those of sp 3-hybridized silicon. In particular, it is rev

  16. Transient Intersubband Optical Absorption in Double Quantum Well Structure

    Institute of Scientific and Technical Information of China (English)

    WU Bin-He

    2005-01-01

    The microscopic equations of motion including many-body effects are derived to study the intersubband polarization in the double quantum well structure induced by an ultrafast pumping infrared light. Based on the selfconsistent field theory, the transient probe absorption coefficient is calculated. These calculations are beyond the previous steady-state assumption. Transient probe absorption spectra are calculated under different pumping intensity and various pump probe delay.

  17. Dynamic energy absorption characteristics of hollow microlattice structures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, YL; Schaedler, TA; Chen, X

    2014-10-01

    Hollow microlattice structures are promising candidates for advanced energy absorption and their characteristics under dynamic crushing are explored. The energy absorption can be significantly enhanced by inertial stabilization, shock wave effect and strain rate hardening effect. In this paper we combine theoretical analysis and comprehensive finite element method simulation to decouple the three effects, and then obtain a simple model to predict the overall dynamic effects of hollow microlattice structures. Inertial stabilization originates from the suppression of sudden crushing of the microlattice and its contribution scales with the crushing speed, v. Shock wave effect comes from the discontinuity across the plastic shock wave front during dynamic loading and its contribution scales with e. The strain rate effect increases the effective yield strength upon dynamic deformation and increases the energy absorption density. A mechanism map is established that illustrates the dominance of these three dynamic effects at a range of crushing speeds. Compared with quasi-static loading, the energy absorption capacity a dynamic loading of 250 m/s can be enhanced by an order of magnitude. The study may shed useful insight on designing and optimizing the energy absorption performance of hollow microlattice structures under various dynamic loads. (C) 2014 Elsevier Ltd. All rights reserved.

  18. EU Structural Funds Absorption in Romania: Obstacles and Issues

    Directory of Open Access Journals (Sweden)

    GHEORGHE ZAMAN

    2011-06-01

    Full Text Available Romania’s absorption capacity of EU structural and cohesion funds is based on the degree of implementation of Sectoral Operational Programmes (SOP 2007-2013 within SOP Environment and plays a central role in view of its complex relationships (horizontal and vertical with other SOPs.The present paper analyses the absorption capacity of SOPs in Romania, paying a special attention to SOP Environment, which can be considered an important tool for improving eco-efficiency standards and greening the economic growth. The research is focusing on cases and factors of weak absorption of Structural Funds in Romania under the current economic crisis circumstances as well as on some ways of improving the situation in the future.

  19. Absorption-reduced waveguide structure for efficient terahertz generation

    Energy Technology Data Exchange (ETDEWEB)

    Pálfalvi, L., E-mail: palfalvi@fizika.ttk.pte.hu [Institute of Physics, University of Pécs, Ifjúság ú. 6, 7624 Pécs (Hungary); Fülöp, J. A. [MTA-PTE High-Field Terahertz Research Group, Ifjúság ú. 6, 7624 Pécs (Hungary); Szentágothai Research Centre, University of Pécs, Ifjúság ú. 20, 7624 Pécs (Hungary); Hebling, J. [Institute of Physics, University of Pécs, Ifjúság ú. 6, 7624 Pécs (Hungary); MTA-PTE High-Field Terahertz Research Group, Ifjúság ú. 6, 7624 Pécs (Hungary); Szentágothai Research Centre, University of Pécs, Ifjúság ú. 20, 7624 Pécs (Hungary)

    2015-12-07

    An absorption-reduced planar waveguide structure is proposed for increasing the efficiency of terahertz (THz) pulse generation by optical rectification of femtosecond laser pulses with tilted-pulse-front in highly nonlinear materials with large absorption coefficient. The structure functions as waveguide both for the optical pump and the generated THz radiation. Most of the THz power propagates inside the cladding with low THz absorption, thereby reducing losses and leading to the enhancement of the THz generation efficiency by up to more than one order of magnitude, as compared with a bulk medium. Such a source can be suitable for highly efficient THz pulse generation pumped by low-energy (nJ-μJ) pulses at high (MHz) repetition rates delivered by compact fiber lasers.

  20. STRUCTURAL FUNDS ABSORPTION GROWTH BY IMPROVING THEIR MANAGEMENT

    Directory of Open Access Journals (Sweden)

    Pautu Sorina

    2012-12-01

    Full Text Available Grant project management is now a trend in the institutions of various types in Romania due to the opportunities offered by the EU through structural Instruments. Absorbing European funds is a challenge for Romania. The Managing Authority for Structural Instruments, together with the subordinated institutions present deficiencies in their coordination and implementation, the effect being a slow process of absorption of structural and cohesion funds. Taking action to enhance absorption of Structural and Cohesion Funds was done later; some measures are neither effective nor efficient. One of the major problems in implementing the Structural Funds is the continuous change of their national legislation. Therefore it is necessary to take measures to increase the absorption of structural funds and also the national adoption of a stable legal framework applicable to Structural Funds, guides of the applicant and clearly established project calls, without any latest changes, creating a transparent system of project proposals assessment and results communication of assessments to their beneficiaries, the payments required by the reimbursement requests within 45 days specified in the contract and not just their validation, terms compliance in approval notifications and addenda to the contract funding, proper training of the personnel from the intermediate organizations and linking information provided by their staff.

  1. Application of x-ray absorption fine structure (XAFS) to local-order analysis in Fe-Cr maghemite-like materials

    Energy Technology Data Exchange (ETDEWEB)

    Montero-Cabrera, M. E., E-mail: elena.montero@cimav.edu.mx; Fuentes-Cobas, L. E.; Macías-Ríos, E. [Centro de Investigación en Materiales Avanzados, Chihuahua, 31136, México (Mexico); Fuentes-Montero, M. E. [Universidad Autónoma de Chihuahua, Chihuahua, 31000, México (Mexico)

    2015-07-23

    The maghemite-like oxide system γ-Fe{sub 2-x}Cr{sub x}O{sub 3} (x=0.75, 1 and 1.25) was studied by X-ray absorption fine structure (XAFS) and by synchrotron radiation X-ray diffraction (XRD). Measurements were performed at the Stanford Synchrotron Radiation Lightsource at room temperature, at beamlines 2-1, 2-3 and 4-3. High-resolution XRD patterns were processed by means of the Rietveld method. In cases of atoms being neighbors in the Periodic Table, the order/disorder degree of the considered solutions is indiscernible by “normal” (absence of “anomalous scattering”) diffraction experiments. Thus, maghemite-like materials were investigated by XAFS in both Fe and Cr K-edges to clarify, via short-range structure characterization, the local ordering of the investigated system. Athena and Artemis graphic user interfaces for IFEFFIT and FEFF8.4 codes were employed for XAFS spectra interpretation. Pre-edge decomposition and theoretical modeling of X-ray absorption near edge structure (XANES) transitions were performed. By analysis of the Cr K-edge XANES, it has been confirmed that Cr is located in an octahedral environment. Fitting of the extended X-ray absorption fine structure (EXAFS) spectra was performed under the consideration that the central atom of Fe is allowed to occupy octa- and tetrahedral positions, while Cr occupies only octahedral ones. Coordination number of neighboring atoms, interatomic distances and their quadratic deviation average were determined for x=1, by fitting simultaneously the EXAFS spectra of both Fe and Cr K-edges. The results of fitting the experimental spectra with theoretical standards showed that the cation vacancies tend to follow a regular pattern within the structure of the iron-chromium maghemite (FeCrO{sub 3})

  2. Optimization of extraordinary optical absorption in plasmonic and dielectric structures

    DEFF Research Database (Denmark)

    Dühring, Maria Bayard; Sigmund, Ole

    2013-01-01

    Extraordinary optical absorption (EOA) can be obtained by plasmonic surface structuring. However, studies that compare the performance of these plasmonic devices with similar structured dielectric devices are rarely found in the literature. In this work we show different methods to enhance the EOA...... silicon layer for certain optical wavelengths compared to metal strips. It is then demonstrated that by topology optimization it is possible to generate nonintuitive surface designs that perform even better than the simple strip designs for both silicon and metals. These results indicate that in general...... by optimizing the geometry of the surface structuring for both plasmonic and dielectric devices, and the optimized performances are compared. Two different problem types with periodic structures are considered. The first case shows that strips of silicon on a surface can increase the absorption in an underlying...

  3. Sulfur X-ray absorption fine structure in porous Li–S cathode films measured under argon atmospheric conditions

    Energy Technology Data Exchange (ETDEWEB)

    Müller, Matthias, E-mail: matthias.mueller@ptb.de [Physikalisch-Technische Bundesanstalt, Abbestr. 2-12, 10587 Berlin (Germany); Choudhury, Soumyadip [Leibniz-Institut für Polymerforschung, Hohe Strasse 6, 01069 Dresden (Germany); Technische Universität Dresden, Physical Chemistry of Polymeric Materials ,01062 Dresden (Germany); Gruber, Katharina [VARTA Micro Innovation GmbH, Stremayrgasse 9, 8010 Graz (Austria); Cruz, Valene B. [Universität Ulm, Institut für Elektrochemie, 89069 Ulm (Germany); Helmholtz-Institut Ulm (HIU), 89069 Ulm (Germany); Fuchsbichler, Bernd [VARTA Micro Innovation GmbH, Stremayrgasse 9, 8010 Graz (Austria); Jacob, Timo [Universität Ulm, Institut für Elektrochemie, 89069 Ulm (Germany); Helmholtz-Institut Ulm (HIU), 89069 Ulm (Germany); Koller, Stefan [VARTA Micro Innovation GmbH, Stremayrgasse 9, 8010 Graz (Austria); Stamm, Manfred [Leibniz-Institut für Polymerforschung, Hohe Strasse 6, 01069 Dresden (Germany); Technische Universität Dresden, Physical Chemistry of Polymeric Materials ,01062 Dresden (Germany); Ionov, Leonid [Leibniz-Institut für Polymerforschung, Hohe Strasse 6, 01069 Dresden (Germany); Beckhoff, Burkhard [Physikalisch-Technische Bundesanstalt, Abbestr. 2-12, 10587 Berlin (Germany)

    2014-04-01

    In this paper we present the first results for the characterization of highly porous cathode materials with pore sizes below 1 μm for Lithium Sulfur (Li–S) batteries by Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy. A novel cathode material of porous carbon films fabricated with colloidal array templates has been investigated. In addition, an electrochemical characterization has been performed aiming on an improved correlation of physical and chemical parameters with the electrochemical performance. The performed NEXAFS measurements of cathode materials allowed for a chemical speciation of the sulfur content inside the cathode material. The aim of the presented investigation was to evaluate the potential of the NEXAFS technique to characterize sulfur in novel battery material. The long term goal for the characterization of the battery materials is the sensitive identification of undesired side reactions, such as the polysulfide shuttle, which takes place during charging and discharging of the battery. The main drawback associated with the investigation of these materials is the fact that NEXAFS measurements can usually only be performed ex situ due to the limited in situ instrumentation being available. For Li–S batteries this problem is more pronounced because of the low photon energies needed to study the sulfur K absorption edge at 2472 eV. We employed 1 μm thick Si{sub 3}N{sub 4} windows to construct sealed argon cells for NEXAFS measurements under ultra high vacuum (UHV) conditions as a first step towards in situ measurements. The cells keep the sample under argon atmosphere at any time and the X-ray beam passes mainly through vacuum which enables the detection of the low energy X-ray emission of sulfur. Using these argon cells we found indications for the presence of lithium polysulfides in the cathode films whereas the correlations to the offline electrochemical results remain somewhat ambiguous. As a consequence of these findings one

  4. Surface structure of alpha-Fe sub 2 O sub 3 nanocrystal observed by O K-edge X-ray absorption spectroscopy

    CERN Document Server

    Zhang, J; Ibrahim, K; Abbas, M I; Ju, X

    2003-01-01

    X-ray absorption near edge structure (XANES) spectra is used as a probe of surface structure of alpha-Fe sub 2 O sub 3 nanocrystal, prepared by sol-gel method. We present O K-edge XANES of alpha-Fe sub 2 O sub 3 in nanocrystal and bulk by total electron yield at the photoemission station of Beijing Synchrotron Radiation Facility. The spectrum of alpha-Fe sub 2 O sub 3 shows a splitting of the pre-edge structure, which is interpreted as two subsets of Fe 3d t sub 2 sub g and e sub g orbitals in oxygen octahedral (O sub h) crystal field, and is also sensitive to long-range order effects. However, no distinguishable splitting of the pre-edge peak of nanocrystal alpha-Fe sub 2 O sub 3 is observed. This suggests that there exists the distorted octahedral coordination around Fe sites and also the long-range disorder due to the surface as compared with bulk alpha-Fe sub 2 O sub 3.

  5. Triple-layer Absorptive Structures for Shock Wave Blast Protection

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Triple-layer absorptive structure is designed to reinforce a missile silo against shock wave blasts. An energy-absorbing layer and a cushion layer overlay the circular silo cover made of reinforced concrete. The dynamic stress analysis is performed by ABAQUS/Explicit. The mesoscopic structure of the energy absorbing layer is designed as an assembly of ductile tubes containing crushable cellular ceramics. Combined mesoscopic and macroscopic simulations indicate that the structure can enhance the survivability of a missile silo against blast waves.

  6. An X-ray Absorption Fine Structure study of Au adsorbed onto the non-metabolizing cells of two soil bacterial species

    Energy Technology Data Exchange (ETDEWEB)

    Song, Zhen; Kenney, Janice P.L.; Fein, Jeremy B.; Bunker, Bruce A. (Notre)

    2015-02-09

    Gram-positive and Gram-negative bacterial cells can remove Au from Au(III)-chloride solutions, and the extent of removal is strongly pH dependent. In order to determine the removal mechanisms, X-ray Absorption Fine Structure (XAFS) spectroscopy experiments were conducted on non-metabolizing biomass of Bacillus subtilis and Pseudomonas putida with fixed Au(III) concentrations over a range of bacterial concentrations and pH values. X-ray Absorption Near Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) data on both bacterial species indicate that more than 90% of the Au atoms on the bacterial cell walls were reduced to Au(I). In contrast to what has been observed for Au(III) interaction with metabolizing bacterial cells, no Au(0) or Au-Au nearest neighbors were observed in our experimental systems. All of the removed Au was present as adsorbed bacterial surface complexes. For both species, the XAFS data suggest that although Au-chloride-hydroxide aqueous complexes dominate the speciation of Au in solution, Au on the bacterial cell wall is characterized predominantly by binding of Au atoms to sulfhydryl functional groups and amine and/or carboxyl functional groups, and the relative importance of the sulfhydryl groups increases with increasing pH and with decreasing Au loading. The XAFS data for both microorganism species suggest that adsorption is the first step in the formation of Au nanoparticles by bacteria, and the results enhance our ability to account for the behavior of Au in bacteria-bearing geologic systems.

  7. Sound absorption by subwavelength membrane structures: A geometric perspective

    Science.gov (United States)

    Yang, Min; Li, Yong; Meng, Chong; Fu, Caixing; Mei, Jun; Yang, Zhiyu; Sheng, Ping

    2015-12-01

    Decorated membranes comprising a thin layer of elastic film with small rigid platelets fixed on top have been found to be efficient absorbers of low-frequency sound. In this work we consider the problem of sound absorption from a perspective aimed at deriving upper bounds under different scenarios, i.e., whether the sound is incident from one side only or from both sides, and whether there is a reflecting surface on the back side of the membrane. By considering the negligible thickness of the membrane, usually on the order of a fraction of one millimeter, we derive a relation showing that the sum of the incoming sound waves' (complex) pressure amplitudes, averaged over the area of the membrane, must be equal to that of the outgoing waves. By using this relation, and without going to any details of the wave solutions, it is shown that the maximum absorption achievable from one-sided incidence is 50%, while the maximum absorption with a back-reflecting surface can reach 100%. The latter was attained by the hybridized resonances. All the results are shown to be in excellent agreement with the experiments. This generalized perspective, when used together with the Green function's formalism, can be useful in gaining insights into the constraints on what are achievable in scatterings and absorption by thin film structures and delineating them.

  8. In situ La, Ce, and Nd L-edge X-ray absorption fine structure study of an intermetallic metal hydride electrode in an operating alkaline battery

    Energy Technology Data Exchange (ETDEWEB)

    Tryk, D.A.; Bae, I.T.; Scherson, D. [Case Western Reserve Univ., Cleveland, OH (United States). Dept. of Chemistry; Antonio, M.R. [Argonne National Lab., IL (United States). Chemistry Division; Jordan, G.W.; Huston, E.L. [Energizer Power Systems, Gainesville, FL (United States)

    1995-05-01

    The X-ray absorption fine structure of a technologically important MmL{sub 5} intermetallic compound (Mm = La{sub 0.52}Ce{sub 0.34}Nd{sub 0.10}Pr{sub 0.04}, L{sub 5} Ni{sub 3.5}Ca{sub 0.8}Mn{sub 0.3}Al{sub 0.4}) in the form of a hydrogen storage cathode was recorded in situ in the region 5440-6290 eV using an electrochemical cell which is essentially a fully functioning alkaline battery. Significant differences were observed in the X-ray absorption near edge structure (XANES) of all of the absorption edges (La, Ce, and Nd) between the uncharged and fully charged states. In particular, a clear increase in the intensity of the La and Nd L{sub III}-edge resonances (due to 2P{sub 3/2} {r_arrow} 5d electronic transitions) was found upon charging the cell. This phenomenon was attributed to an increase in the density of empty d-like states near the Fermi level following hydrogen injection into the lattice. Furthermore, the behavior of the Ca L{sub II,III}-edges of this battery material upon charging was nearly the same as that observed for the gas phase hydrogenation of the Ce{sub 2}Fe{sub 17} and Ce{sub 2}Fe{sub 14}B intermetallics reported in the literature.

  9. Structure- and dose-absorption relationships of coffee polyphenols.

    Science.gov (United States)

    Erk, Thomas; Hauser, Johanna; Williamson, Gary; Renouf, Mathieu; Steiling, Heike; Dionisi, Fabiola; Richling, Elke

    2014-01-01

    Chlorogenic acids (CGAs) from coffee have biological effects related to human health. Thus, specific data on their bioavailability in the upper gastrointestinal tract are of high interest, since some molecules are absorbed here and so are not metabolized by colonic microflora. Up to now, no data on structure-absorption relationships for CGAs have been published, despite this being the most consumed group of polyphenols in the western diet. To address this gap, we performed ex vivo absorption experiments with pig jejunal mucosa using the Ussing chamber model (a model simulating the mucosa and its luminal/apical side). The main coffee polyphenols, caffeoylquinic acid (CQA), feruloylquinic acid (FQA), caffeic acid (CA), dicaffeoylquinic acid (diCQA), and D-(-)-quinic acid (QA), were incubated in individual experiments equivalent to gut lumen physiologically achievable concentrations (0.2-3.5 mM). Identification and quantification were performed with HPLC-diode array detection and HPLC-MS/MS. Additionally, the presence of ABC-efflux transporters was determined by Western blot analysis. The percentages of initially applied CGAs that were absorbed through the jejunal pig mucosa were, in increasing order: diCQA, trace; CQA, ≈ 1%; CA, ≈ 1.5%; FQA, ≈ 2%; and QA, ≈ 4%. No differences were observed within the CGA subgroups. Dose-absorption experiments with 5-CQA suggested a passive diffusion (nonsaturable absorption and a linear dose-flux relationship) and its secretion was affected by NaN3 , indicating an active efflux. The ABC-efflux transporters MDR 1 and MRP 2 were identified in pig jejunal mucosa for the first time. We conclude that active efflux plays a significant role in CGA bioavailability and, further, that the mechanism of CGA absorption in the jejunum is governed by their physicochemical properties.

  10. Nano-structured titanium and aluminium nitride coatings: Study by grazing incidence X-ray diffraction and X-ray absorption and anomalous diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Tuilier, M.-H., E-mail: marie-helene.tuilier@uha.fr [Universite de Haute Alsace (UHA), Laboratoire Physique et Mecanique Textile (LPMT), EA 4365 -conventionnee au CNRS, Equipe PPMR, F-68093 Mulhouse (France); Pac, M.-J. [Universite de Haute Alsace (UHA), Laboratoire Physique et Mecanique Textile (LPMT), EA 4365 - conventionnee au CNRS, Equipe PPMR, F-68093 Mulhouse (France); Anokhin, D.V. [Universite de Haute Alsace (UHA), CNRS, Institut de Science des Materiaux de Mulhouse (IS2M), LRC 7228, F-68093 Mulhouse (France); Moscow State University, Faculty of Fundamental Physical and Chemical Engineering, 119991, Moscow, GSP-1, 1-51 Leninskie Gory (Russian Federation); Ivanov, D.A. [Universite de Haute Alsace (UHA), CNRS, Institut de Science des Materiaux de Mulhouse (IS2M), LRC 7228, F-68093 Mulhouse (France); Rousselot, C. [Universite de Franche-Comte, FEMTO-ST (UMR CNRS 6174), F-25211 Montbeliard (France); Thiaudiere, D. [Synchrotron Soleil, Saint Aubin, F-91192 Gif sur Yvette (France)

    2012-12-30

    Titanium and aluminium nitride thin films, Ti{sub 1-x}Al{sub x}N (x = 0, x = 0.5, x = 0.68), deposited by reactive magnetron sputtering on silicon substrates are investigated by combining two different X-ray diffraction experiments carried out using synchrotron radiation. Grazing-incidence X-ray diffraction and Ti K-edge diffraction anomalous near edge structure spectroscopy provide information on the micro- and nano-structure of the films respectively, which play a crucial role in the functionality of coatings. The spectroscopic data of Ti{sub 0.50}Al{sub 0.50}N film show that Ti atoms in crystallized domains and grain boundaries are all in octahedral cubic local order, but their growth mode is quite different. It is found that the crystallized part of the Ti{sub 0.50}Al{sub 0.50}N film has a single-crystalline nature, whereas the TiN one presents a fibrillar microstructure. For Ti{sub 0.32}Al{sub 0.68}N film, grazing-incidence X-ray diffraction provides information on the uniaxial texture along the [001] direction of the hexagonal lattice. A sharp Ti K pre-edge peak is observed in diffraction anomalous near edge spectrum that definitely shows that Ti atoms are incorporated in the hexagonal lattice of those fibrillar domains. Moreover, the difference observed between Ti K-edge diffraction anomalous and X-ray absorption pre-edge regions proves that a significant part of Ti atoms is located in nanocrystallites with cubic symmetry outside of the crystallized domains. - Highlights: Black-Right-Pointing-Pointer We study nano and micro-structures of TiN, Ti{sub 0.50}Al{sub 0.50}N and Ti{sub 0.32}Al{sub 0.68}N films. Black-Right-Pointing-Pointer Anomalous diffraction solves the crystallized part regardless of grain boundaries. Black-Right-Pointing-Pointer TiN microstructure is fibrillar, Ti{sub 0.5}Al{sub 0.5}N presents single crystalline domains. Black-Right-Pointing-Pointer For Ti{sub 0.32}Al{sub 0.68}N, Ti atoms are located in nanocrystallites with cubic symmetry

  11. Different Structures of PVA Nanofibrous Membrane for Sound Absorption Application

    Directory of Open Access Journals (Sweden)

    Jana Mohrova

    2012-01-01

    Full Text Available The thin nanofibrous layer has different properties in the field of sound absorption in comparison with porous fibrous material which works on a principle of friction of air particles in contact with walls of pores. In case of the thin nanofibrous layer, which represents a sound absorber here, the energy of sonic waves is absorbed by the principle of membrane resonance. The structure of the membrane can play an important role in the process of converting the sonic energy to a different energy type. The vibration system acts differently depending on the presence of smooth fibers in the structure, amount of partly merged fibers, or structure of polymer foil as extreme. Polyvinyl alcohol (PVA was used as a polymer because of its good water solubility. It is possible to influence the structure of nanofibrous layer during the production process thanks to this property of polyvinyl alcohol.

  12. X-ray absorption fine structure and X-ray excited optical luminescence studies of II-VI semiconducting nanostructures

    Science.gov (United States)

    Murphy, Michael Wayne

    2010-06-01

    of 0, 1,3, and 10% and annealed at 400, 600 and 800°C in air. XAFS spectra show that low dopant concentrations and low processing temperatures limit the amount of secondary phase formation. The nanopowders did not show roomtemperature ferromagnetism and increased secondary phase formation increases the paramagnetic character of the hysteresis curves at 5°K. Keywords: X-ray absorption fine structures (XAFS), X-ray absorption near-edge structures (XANES), extended X-ray absorption fine structure (EXAFS), X-ray absorption spectroscopy(XAS), X-ray excited optical luminescence (XEOL), time-resolved, II-VI semiconductors, nanostructure, nanomaterial, nanoribbon, nanowire, nanopartic1e, heterostructure, ZnO, ZnS, ZnO-ZnS, CdS, CdSe, CdSSe, ZnO:Mn, ZnO:Co, ZnS:Mn, dilute magnetic semiconductor (DMS), dilute magnetic oxide (DMO), spintronics, magnetism, paramagnetism, ferromagnetism.

  13. Cerium oxide nanoparticles coated by surfactant sodium bis(2—ethylhexyl) sulphosuccinate(AOT):local atomic structures and x—ray absorption spectroscopic studies

    Institute of Scientific and Technical Information of China (English)

    ZhonghuaWu; RobertEBenfield; LinGuo; HuanjunLi; QinglinYang; Didier

    2001-01-01

    Cerium oxide nanoparticles coated by sodium bis(2-ethylexyl) sulphosuccinate(AOT) were prepared by using a microemulsion method.Transmission electron microscopy revealed an average particle siae of 2-3nm.X-ray diffraction showed that the cerium oxide nanoparticles retain the CeF2-type cubic structures like the bulk crystal.The intermediate valence offormally tetravalent compounds had been detected by x-ray-absorption near-edge structetravalent compounds had been detected by x-ray-absorption near-dege structure(XANES) spectra of Ce LIII absorption in bulk CeO2 and the cerium oxide nanoparticles.Two well resoved white lines can be assigned to the electron configurations of 4f0L and 4f1L,respectively,where L denotes a ligand hole.At the same time,the cerium oxide nanoparticles also showed the structural featres of trivalent compounds,in comparison to the trivalent Ce(NO3)3·6H2O.Fuor Lorentzian functions and two arctan functions were used to fit the normalized XANES spectra.The extended x-ray-absorption fine-structure(EXAFS) technique was used to probe the local atomic structures around the absorber Ce.The multielectrorn excitation effect on the EXAFS spectra was eliminated.A cor-shell model was used to deduce the near-neighbour structural parameters around cerium.Bulk CeO2 with eight oxygen atoms located at 2.343A was used as the reference sample to extract the backscattering amplitude and phase shift of the Ce-O bond.One half of the atome locate at the core part with the CeF2-type cubic structures(eight oxyens at 2.343A around Ce),the other half of the atoms are amorphous phase located in the shell part (surface of the nanoparticles) with approximately Ce2O3 structural features (averageed seven oxygens at 2.50A around Ce).

  14. Theoretical studies on electronic structure and x-ray spectroscopies of 2D materials

    OpenAIRE

    2016-01-01

    Extraordinary chemical and physical properties have been discovered from the studies of two-dimensional (2D) materials, ever since the successful exfoliation of graphene, the first 2D material. Theoretical investigations of electronic structure and spectroscopies of these materials play a fundamental role in deep understanding the various properties. In particular, the band structure and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy can provide critical information near the ...

  15. Arbitrarily thin metamaterial structure for perfect absorption and giant magnification

    DEFF Research Database (Denmark)

    Jin, Yi; Xiao, Sanshui; Mortensen, N. Asger

    2011-01-01

    In our common understanding, for strong absorption or amplification in a slab structure, the desire of reducing the slab thickness seems contradictory to the condition of small loss or gain. In this paper, this common understanding is challenged. It is shown that an arbitrarily thin metamaterial...... layer can perfectly absorb or giantly amplify an incident plane wave at a critical angle when the real parts of the permittivity and permeability of the metamaterial are zero while the absolute imaginary parts can be arbitrarily small. The metamaterial layer needs a totally reflective substrate...

  16. Numerical simulation of residual stresses at holes near edges and corners in tempered glass: A parametric study

    DEFF Research Database (Denmark)

    Pourmoghaddam, Navid; Nielsen, Jens Henrik; Schneider, Jens

    2016-01-01

    This work presents 3D results of the thermal tempering simulation by the Finite Element Method in order to calculate the residual stresses in the area of the holes near edges and corners of a tem-pered glass plate. A viscoelastic material behavior of the glass is considered for the tempering...... the influence of the hole and edge distances on the minimal residual compressive stress-es at holes after the tempering process. The residual stresses in the area of the holes are calculat-ed varying the following parameters: the hole diameter, the plate thickness and the interaction between holes and edges...... and corners. Furthermore a comparison between the minimal residual stresses at holes and the residual stresses at other areas of the glass plate (edge, chamfer and far-field stresses) is made....

  17. Romania's road to Euro zone. From structural balance to structural balance corrected for absorption

    Directory of Open Access Journals (Sweden)

    Aura-Gabriela SOCOL

    2013-02-01

    Full Text Available The sovereign-debt crisis in the European Union has determined the necessity to reform the signal indicators for the analysis of the public finances' sustainability. In this context, many of the developing/emerging countries consider that the informational value provided by the structural budget balance indicator is insufficient, especially during the periods characterized by absorption. The present study suggests the transition from classical structural budget balance (CAB in the structural balance corrected for absorption (CAAB and supports the use of an improved indicator of the structural budget balance with a superior informational relevance for the macro-economic policies decision makers. Based on the economic literature we will demonstrate that the structural budget balance indicator should be improved, in order to also take into consideration the deviation of the current account balance from its sustainable level, particularly in the stage of the economic cycle characterized by high absorption.

  18. X-ray absorption spectroscopy of metalloproteins.

    Science.gov (United States)

    Ward, Jesse; Ollmann, Emily; Maxey, Evan; Finney, Lydia A

    2014-01-01

    Metalloproteins are enormously important in biology. While a variety of techniques exist for studying metals in biology, X-ray absorption spectroscopy is particularly useful in that it can determine the local electronic and physical structure around the metal center, and is one of the few avenues for studying "spectroscopically silent" metal ions like Zn(II) and Cu(I) that have completely filled valence bands. While X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) are useful for studying metalloprotein structure, they suffer the limitation that the detected signal is an average of all the various metal centers in the sample, which limits its usefulness for studying metal centers in situ or in cell lysates. It would be desirable to be able to separate the various proteins in a mixture prior to performing X-ray absorption studies, so that the derived signal is from one species only. Here we describe a method for performing X-ray absorption spectroscopy on protein bands following electrophoretic separation and western blotting.

  19. Quantum and classical optics of dispersive and absorptive structured media

    Science.gov (United States)

    Bhat, Navin Andrew Rama

    This thesis presents a Hamiltonian formulation of the electromagnetic fields in structured (inhomogeneous) media of arbitrary dimensionality, with arbitrary material dispersion and absorption consistent with causality. The method is based on an identification of the photonic component of the polariton modes of the system. Although the medium degrees of freedom are introduced in an oscillator model, only the macroscopic response of the medium appears in the derived eigenvalue equation for the polaritons. For both the discrete transparent-regime spectrum and the continuous absorptive-regime spectrum, standard codes for photonic modes in nonabsorptive systems can easily be leveraged to calculate polariton modes. Two applications of the theory are presented: pulse propagation and spontaneous parametric down-conversion (SPDC). In the propagation study, the dynamics of the nonfluctuating part of a classical-like pulse are expressed in terms of a Schrodinger equation for a polariton effective field. The complex propagation parameters of that equation can be obtained from the same generalized dispersion surfaces typically used while neglecting absorption, without incurring additional computational complexity. As an example I characterize optical pulse propagation in an Au/MgF 2 metallodielectric stack, using the empirical response function, and elucidate the various roles of Bragg scattering, interband absorption and field expulsion. Further, I derive the Beer coefficient in causal structured media. The SPDC calculation is rigorous, captures the full 3D physics, and properly incorporates linear dispersion. I obtain an expression for the down-converted state, quantify pair-production properties, and characterize the scaling behavior of the SPDC energy. Dispersion affects the normalization of the polariton modes, and calculations of the down-conversion efficiency that neglect this can be off by 100% or more for common media regardless of geometry if the pump is near the band

  20. Analysis of microscopic pore structures of rocks before and after water absorption

    Institute of Scientific and Technical Information of China (English)

    Li Dejian; Wang Guilian; Han Liqiang; Liu Peiyu; He Manchao; Yang Guoxing; Tai Qimin; Chen Cheng

    2011-01-01

    Hydrophilic characteristics of rocks are affected by their microscopic pore structures, which clearly change after water absorption. Water absorption tests and scanning electron microscopic (SEM) experiments on rock samples, located at a site in Tibet, China, were carried out. Changes of rock pore structures before and after water absorption were studied with the distribution of pore sizes and fractal characteristics of pores. The results show that surface porosities, fractal dimensions of pores and the complexity of pore structures increased because the number of new small pores produced increased or the original macropore flow channels were expanded after rocks absorbed water. There were points of inflection on their water absorption curves. After water absorption of other rocks, surface porosities and fractal dimensions of pores and complexity of pore structures decreased as the original pore flow channels became filled. Water absorption curves did not change. Surface porosity and the pore fractal dimensions of rocks have good linear relationships before and after water absorption.

  1. Quasar absorption spectra and the structure of the universe

    Energy Technology Data Exchange (ETDEWEB)

    Doroshkevich, A.G.

    1984-03-01

    Analysis of the spacing between absorption-line systems in quasar spectra and comparison against deep optical survey data for the separation between superclusters of galaxies indicates that the absorption originates in the superclusters. Supported by analogous data on the absorbing gas in the galactic and Magellanic Cloud halos, this inference sharpens theoretical conclusions as to the properties of superclusters. The problem of the unidentified quasar absorption lines is discussed.

  2. X-ray absorption study of tribofilms from ZDDP and overbased salicylate detergents

    Institute of Scientific and Technical Information of China (English)

    Yong Wan; M. Kasrai; G.M. Bancroft

    2009-01-01

    The interaction of overbased salicylate detergents with zinc dialkyldithiophosphates (ZDDP) and its effect on the formation of tribofilms under boundary lubrication have been studied by means of X-ray absorption near-edge structure spectroscopy. The results show that addition of metallic detergents to neat ZDDP results in the change of surface chemistry of the tribofilm formed from neat ZDDP. Calcium from detergents is digested in the tribofilm. For the high overbased detergents, the deposit of overbasing agent CaCO3 in the tribofilm is also observed along with the formation of calcium phosphate in tribofilms.

  3. Monitoring a CuO gas sensor at work: an advanced in situ X-ray absorption spectroscopy study.

    Science.gov (United States)

    Volanti, D P; Felix, A A; Suman, P H; Longo, E; Varela, J A; Orlandi, M O

    2015-07-28

    X-ray absorption near edge structure (XANES) and electrical measurements were used to elucidate the local structure and electronic changes of copper(II) oxide (CuO) nanostructures under working conditions. For this purpose, a sample holder layout was developed enabling the simultaneous analysis of the spectroscopic and electrical properties of the sensor material under identical operating conditions. The influence of different carrier gases (e.g., air and N2) on the CuO nanostructures behavior under reducing conditions (H2 gas) was studied to analyze how a particular gas atmosphere can modify the oxidation state of the sensor material in real time.

  4. Experimental demonstration of broadband absorption enhancement in partially aperiodic silicon nanohole structures

    CERN Document Server

    Lin, Chenxi; Povinelli, Michelle L

    2013-01-01

    We report the design, fabrication, and optical absorption measurement of silicon membranes patterned with partially aperiodic nanohole structures. We demonstrate excellent agreement between measurement and simulations. We optimize a partially aperiodic structure using a random walk algorithm and demonstrate an experimental broadband absorption of 4.9 times that of a periodic array.

  5. Crystallographic origin of perpendicular magnetic anisotropy in CoPt film: polarized x-ray absorption study

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, K [National University of Singapore; Chen, J [National University of Singapore; Liu, T [Oak Ridge National Laboratory (ORNL); Sun, C [Singapore Synchrotron Light Source; Chow, G [National University of Singapore

    2009-01-01

    Crystallographic structure, growth induced miscibility gap and strain in Ta/Co100 xPtx (0 x 43 at%)/Ru/Ta/glass films deposited at ambient temperature were investigated using polarized x-ray absorption spectroscopy to clarify the origin of observed perpendicular magnetic anisotropy (PMA) in Co72Pt28 film. Extended x-ray absorption fine structure spectroscopy data at Co K-edge showed that Co has a similar local atomic environment and averaged interatomic distance in the in-plane and out-of-plane polarization geometries for Co72Pt28, ruling out the contribution of magneto-elastic anisotropy and growth induced structural anisotropy as the origin of PMA. A large PMA in Co72Pt28 film was attributed to the preferred hexagonal close-packed stacking as observed using the x-ray absorption near-edge structure spectroscopy.

  6. Structure of reactively sputter deposited tin-nitride thin films: A combined X-ray photoelectron spectroscopy, in situ X-ray reflectivity and X-ray absorption spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Luetzenkirchen-Hecht, Dirk [Fachbereich C-Physik, Bergische Universitaet Wuppertal, Gaussstr. 20, D-42097 Wuppertal (Germany)]. E-mail: dirklh@uni-wuppertal.de; Frahm, Ronald [Fachbereich C-Physik, Bergische Universitaet Wuppertal, Gaussstr. 20, D-42097 Wuppertal (Germany)

    2005-12-22

    Amorphous tin-nitride thin films were prepared by reactive sputter deposition on smooth float glass substrates in a vacuum chamber with an integrated small magnetron source. The films were investigated using in situ reflection mode X-ray absorption spectroscopy and ex situ X-ray photoelectron spectroscopy (XPS). Both the X-ray absorption near edge structure (XANES) and the extended X-ray absorption fine structure (EXAFS) were analysed, yielding bond distances, coordination numbers and Debye-Waller factors. XPS yields the chemical composition and the binding state of the constituents of the films, specular X-ray reflectivity allows the determination of the sample density and of the roughness and its changes with film thickness. The results were compared to those of crystalline Sn{sub 3}N{sub 4}, indicating that the electronic and atomic structure of the amorphous films determined by EXAFS data analysis are very similar to the stoichiometric reference compound. Two different Sn-N interactions with about 2.09 and 2.19 A bond distance and 4 and 6 nearest neighbours, respectively, are present. These bond distances are slightly relaxed compared to the crystalline reference material, which is consistent with the sample density, which is reduced by about 8% in comparison to Sn{sub 3}N{sub 4}. XPS as well as XANES revealed a Sn valence of about 4+ and the presence of nitric bonds, while XPS also suggests that the nitride is slightly decomposed under X-ray irradiation in ultra-high vacuum.

  7. X-ray absorption studies of battery materials

    Energy Technology Data Exchange (ETDEWEB)

    McBreen, J.

    1996-10-01

    X-ray absorption spectroscopy (XAS) is ideal for {ital in}{ital situ} studies of battery materials because both the probe and signal are penetrating x rays. The advantage of XAS being element specific permits investigation of the environment of a constituent element in a composite material. This makes it very powerful for studying electrode additives and corrosion of individual components of complex metal hydride alloys. The near edge part of the spectrum (XANES) provides information on oxidation state and site symmetry of the excited atom. This is particularly useful in study of corrosion and oxidation changes in cathode materials during charge/discharge cycle. Extended fine structure (EXAFS) gives structural information. Thus the technique provides both chemical and structural information. Since XAS probes only short range order, it can be applied to study of amorphous electrode materials and electrolytes. This paper discusses advantages and limitations of the method, as well as some experimental aspects.

  8. Mapping the chemical states of an element inside a sample using tomographic x-ray absorption spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Schroer, C G; Kuhlmann, M; Gunzler, T F; Lengeler, B; Richwin, M; Griesebock, B; Lutzenkirchen-Hect, D; Frahm, R; Ziegler, E; Mashayekhi, A; Haeffner, D R; Grunwaldt, J -D; Baiker, A; XFD,

    2003-05-12

    Hard x-ray absorption spectroscopy is combined with scanning microtomography to reconstruct full near-edge spectra of an elemental species at each location on an arbitrary virtual section through a sample. These spectra reveal the local concentrations of different chemical compounds of the absorbing element inside the sample and give insight into the oxidation state, the local atomic structure, and the local projected free density of states. The method is implemented by combining a quick scanning monochromator and data acquisition system with a scanning microprobe setup based on refractive x-ray lenses.

  9. XANES and IR spectroscopy study of the electronic structure and chemical composition of porous silicon on n- and p-type substrates

    Energy Technology Data Exchange (ETDEWEB)

    Lenshin, A. S., E-mail: lenshinas@phys.vsu.ru; Kashkarov, V. M.; Seredin, P. V. [Voronezh State University (Russian Federation); Spivak, Yu. M.; Moshnikov, V. A. [LETI St. Petersburg State Electrotechnical University (Russian Federation)

    2011-09-15

    The differences in the electronic structure and composition of porous silicon samples obtained under identical conditions of electrochemical etching on the most commonly used n- and p-type substrates with different conductivities are demonstrated by X-ray absorption near-edge spectroscopy (XANES) and Fourier transform IR spectroscopy (FTIR) methods. It is shown that significantly higher oxidation and saturation with hydrogen is observed for the porous layer on n-type substrates.

  10. Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

    2010-01-01

    Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...

  11. X-ray absorption spectroscopy of detwinned Pr{sub x}Y{sub 1{minus}x}Ba{sub 2}Cu{sub 3}O{sub 7{minus}y} single crystals: Electronic structure and hole distribution

    Energy Technology Data Exchange (ETDEWEB)

    Merz, M.; Nuecker, N.; Pellegrin, E.; Schweiss, P.; Schuppler, S. [Forschungszentrum Karlsruhe, INFP, P.O. Box 3640, D-76021 Karlsruhe (Germany); Kielwein, M.; Knupfer, M.; Golden, M.S.; Fink, J. [Institut fuer Festkoerper- und Werkstofforschung Dresden, P.O. Box 270016, D-01171 Dresden (Germany); Chen, C.T. [Synchrotron Radiation Research Center, Hsinchu Science-based Industrial Park, Hsinchu 300 (Taiwan); Chakarian, V.; Idzerda, Y.U. [Naval Research Laboratory, Code 6345, Washington, D.C. 20375 (United States); Erb, A. [Departement de Physique de la Matiere Condensee, Universite de Geneve, 24, quai Ernest-Ansermet, CH-1211 Geneve (Switzerland)

    1997-04-01

    Substituting Y in orthorhombic (Y,R)Ba{sub 2}Cu{sub 3}O{sub 7} by any rare-earth element R has generally little effect on the superconducting properties. For R=Pr, however, superconductivity is completely suppressed. To understand this effect we have studied the unoccupied electronic structure of Pr{sub x}Y{sub 1{minus}x}Ba{sub 2}Cu{sub 3}O{sub 7{minus}y} (x=0.0, 0.4, 0.8) using polarization-dependent O 1s near-edge x-ray absorption spectroscopy of detwinned single crystals. We identify the hole states in the CuO{sub 2} planes and the CuO{sub 3} chains and give estimates of the relative contributions of the O 2p{sub x}, O 2p{sub y}, and O 2p{sub z} orbitals to these states. Along with the comparison of oxygen-rich (y{approx}0.1) to the oxygen-depleted materials (y{approx}0.9), this allows a test of the current theoretical explanations for the Pr-induced suppression of superconductivity. While we can rule out models involving hole filling or charge transfer between the planes and the chains, our data are consistent with approaches based on Pr 4f{endash}O 2p{sub {pi}} hybridization. {copyright} {ital 1997} {ital The American Physical Society}

  12. The local structure and optical absorption characteristic investigation on Fe doped TiO2 nanoparticles

    CERN Document Server

    Zhao, Tianxing; Huang, Junheng; He, Jinfu; Liu, Qinghua; Pan, Zhiyun; Wu, Ziyu

    2014-01-01

    The local structures and optical absorption characteristic of Fe doped TiO2 nanoparticles synthesized by the sol-gel method were characterized by X-ray Diffraction (XRD), X-ray absorption fine structure spectroscopy (XAFS) and UV-Vis absorption spectroscopy (UV-Vis). XRD patterns show that all Fe-doped TiO2 samples have the characteristic anatase structure. Accurate Fe and Ti K-edge EXAFS analysis further reveal that all Fe atoms replace Ti atoms in the anatase lattice. The analysis of UV-Vis data shows a red shift to the visible range. According to the above results, we claim that substitutional Fe atoms lead to the formation of structural defects and new intermediate energy levels appear, narrowing the band gap and extending the optical absorption edge towards the visible region.

  13. Electron-Vibration Structure of Absorption Spectra of Resazurine

    Directory of Open Access Journals (Sweden)

    T.N. Sakun

    2011-01-01

    Full Text Available In the work the experimental and theoretical investigation of the spectral characteristics of a resazurin molecule are carried out. Comparison of results of experimental and theoretical researches has allowed showing, that the spectrum of absorption in the visible region is formed by quantum transitions between electronic states of the molecule, and also by the electron-vibration interaction. In the work the method of reception of theoretical results with the control of molecule symmetry is offered. It has allowed to receive the completely coordinated theoretical and experimental results both by position and by size of the extinction factor and to find out the nature of all quantum transitions and oscillatory frequencies. It is shown, that strips of absorption in the visible region of the spectrum are formed at participation of the totally symmetrical vibrations of the molecule among which the greatest participation stand out vibrations with frequencies in the region of 478 cm – 1, 1467 cm – 1, and also by group of oscillatory frequencies in the region of 1800-2000 cm – 1 which were less than found theoretically for the basic state of the molecule because the degree of loosening of the bonds that responsible for specified vibrations, increases at excitation of the molecule.

  14. Electronic structure investigation of biphenylene films

    Science.gov (United States)

    Totani, R.; Grazioli, C.; Zhang, T.; Bidermane, I.; Lüder, J.; de Simone, M.; Coreno, M.; Brena, B.; Lozzi, L.; Puglia, C.

    2017-02-01

    Photoelectron Spectroscopy (PS) and Near-Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy have been used to investigate the occupied and empty density of states of biphenylene films of different thicknesses, deposited onto a Cu(111) crystal. The obtained results have been compared to previous gas phase spectra and single molecule Density Functional Theory (DFT) calculations to get insights into the possible modification of the molecular electronic structure in the film induced by the adsorption on a surface. Furthermore, NEXAFS measurements allowed characterizing the variation of the molecular arrangement with the film thickness and helped to clarify the substrate-molecule interaction.

  15. The nature of arsenic in uranium mill tailings by X-ray absorption spectroscopy

    Science.gov (United States)

    Cutler, J. N.; Chen, N.; Jiang, D. T.; Demopoulos, G. P.; Jia, Y.; Rowson, J. W.

    2003-05-01

    In order to understand the evolving world of environmental issues, the ability to characterize and predict the stability and bioavailability of heavy métal contaminants in mine waste is becoming increasingly more important. X-ray Absorption Near Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) spectroscopies were used to characterize a series of synthetic and natural samples associated with mine tailings processing. XANES was shown to be excellent as a tool to rapidly differentiate oxidation states of arsenic within the samples. The EXAFS spectra provided information on the mineralogy of the precipitated raffinate and tailings and showed that these samples are composed of a mixture of amorphous ferric arsenates, adsorbed arsenates and a mixture of other poorly ordered arsenates.

  16. Noise Abatement and Internal Vibrational Absorption in Potential Structural Materials

    Science.gov (United States)

    1976-09-01

    ial disclosed a fully austenitic ( fcc ) structure and the high damp- ing characteristic of the rod was regenerated. A second demonstration of the ease...20 w/o Fe) could be readily formed in the fcc structure (as demonstrated above) and then aged to high strength by ordering the bcc phase. In fact

  17. Study on the improved structure of dye-sensitized solar cells for enhancing light absorption

    Institute of Scientific and Technical Information of China (English)

    LIU Yong; SHEN Hui; DENG Youjun

    2007-01-01

    The absorption coefncients of N719 or N3 dyes at the longer wavelength region (>600 nm)are not enough to catch photons efficiently,but the solar spectrum has a large photon flux in the wavelength region between 500 and 1,000 nm,so it is desirable to enhance the absorption of light by the dye-sensitized solar cells(DSSC)to achieve higher efficiencies.To solve this problem,an improved structure Of DSSC for enhancing light absorption is introduced in this paper, and I-V characteristics of DSSC are measured to illustrate the enhancement of the light absorption and efficiency.As a result,the improved DSSC exhibits higher light absorption and solar-to-electric conversion efficiency than traditional DSSC.

  18. Mechanism of resonant perfect optical absorption in dielectric film supporting metallic grating structures.

    Science.gov (United States)

    Chen, Xiumei; Yan, Xiaopeng; Li, Ping; Mou, Yongni; Wang, Wenqiang; Guan, Zhiqiang; Xu, Hongxing

    2016-08-22

    The mechanism of resonant perfect optical absorbers is quantitatively revealed by the coupled mode method for the air/grating/dielectric film/air four region system. The sufficient and necessary conditions of the perfect optical absorption are derived from the interface scattering coefficients analyses. The coupling of the Fabry-Perot modes in the grating slits and non-zero order quasi waveguide modes in the dielectric film play a key role for the perfect optical absorption when the light is incident from the grating side. The analytical sufficient and necessary conditions of the perfect optical absorption provide an efficient tool towards geometry design for the perfect optical absorption at the specific wavelengths. The advantages of a widely tunable perfect optical absorption wavelength, a high Q factor and the confined energy loss on metal surfaces make the air/grating/film/air structures promising for applications in sensing, modulation and detection.

  19. Enhanced absorption of graphene strips with a multilayer subwavelength grating structure

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Jin-Hua; Huang, Yong-Qing, E-mail: yqhuang@bupt.edu.cn; Duan, Xiao-Feng; Wang, Qi; Zhang, Xia; Wang, Jun; Ren, Xiao-Min [State Key Laboratory of Information Photonics and Optical Communications, Institute of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876 (China)

    2014-12-01

    The optical absorption of graphene strips covered on a multilayer subwavelength grating (MSG) surface is theoretically investigated. The absorption of graphene strips with MSG is enhanced in the wavelength range of 1500 nm to 1600 nm by critical coupling, which is associated with the combined effects of a guided resonance of MSG and its photonic band gap effect. The critical coupling of the graphene strips can be controlled by adjusting the incident angle without changing the structural parameters of MSG. The absorption of graphene strips can also be tuned by varying key parameters, such as grating period, strip width, and incident angle.

  20. Comparison of Intestinal Absorption and Disposition of Structurally Similar Bioactive Flavones in Radix Scutellariae

    OpenAIRE

    Li, Chenrui; Li ZHANG; Zhou, Limin; Wo, Siu Kwan; LIN, GE; Zuo, Zhong

    2011-01-01

    Radix Scutellariae is a commonly used herbal medicine. Baicalein, wogonin, and oroxylin A are three major bioactive flavones in Radix Scutellariae and share similar chemical structures. The intestinal absorption and disposition of baicalein have been systematically investigated by our group before. In this study, the intestinal absorption and disposition of wogonin and oroxylin A were further explored and compared with the profiles of baicalein to find potential structure–activity relationshi...

  1. The Effect of Heat on Structural Characteristics and Water Absorption Behavior of Agave Fibers

    Science.gov (United States)

    Saikia, Dip

    2008-04-01

    The structural characteristics and water absorptions behavior agave fibers were investigated over a range of temperature by using XRD, IR, TG and gravimetric methods. Three distinct thermal processes were observed during heating the fiber in the temperature range 310-760 K in air, oxygen and nitrogen invariably. The cellulose structures of the fibers were unaffected on heating up to 450 K. The samples showed thermal decomposition processes beyond 500 K. Fibers displayed a two-stage diffusion behavior. The structural parameters and kinetic of water absorption of the fibers at specific temperatures were analyzed.

  2. Water absorption characteristics and structural properties of rice for sake brewing.

    Science.gov (United States)

    Mizuma, Tomochika; Kiyokawa, Yoshifumi; Wakai, Yoshinori

    2008-09-01

    This study investigated the water absorption curve characteristics and structural properties of rice used for sake brewing. The parameter values in the water absorption rate equation were calculated using experimental data. Differences between sample parameters for rice used for sake brewing and typical rice were confirmed. The water absorption curve for rice suitable for sake brewing showed a quantitatively sharper turn in the S-shaped water absorption curve than that of typical rice. Structural characteristics, including specific volume, grain density, and powdered density of polished rice, were measured by a liquid substitution method using a Gay-Lussac pycnometer. In addition, we calculated internal porosity from whole grain and powdered grain densities. These results showed that a decrease in internal porosity resulted from invasion of water into the rice grain, and that a decrease in the grain density affected expansion during the water absorption process. A characteristic S-shape water absorption curve for rice suitable for sake brewing was related to the existence of an invisible Shinpaku-like structure.

  3. X-ray absorption spectroscopy of Mn doped ZnO thin films prepared by rf sputtering technique

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Ashok Kumar; Jha, S. N.; Bhattacharyya, D., E-mail: dibyendu@barc.gov.in [Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai – 400 085 (India); Haque, Sk Maidul [Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, VIZAG Centre, Visakhapatnam-530012 (India); Shukla, Dinesh; Choudhary, Ram Janay [UGC DAE Consortium for Scientific Research, Indore-452001 (India)

    2015-11-15

    A set of r.f. sputter deposited ZnO thin films prepared with different Mn doping concentrations have been characterised by Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Absorption Near Edge Spectroscopy (XANES) measurements at Zn, Mn and O K edges and at Mn L{sub 2,3} edges apart from long range structural characterisation by Grazing Incident X-ray Diffraction (GIXRD) technique. Magnetic measurements show room temperature ferromagnetism in samples with lower Mn doping which is however, gets destroyed at higher Mn doping concentration. The results of the magnetic measurements have been explained using the local structure information obtained from EXAFS and XANES measurements.

  4. Syntheses and absorption-structure relationships of some new photosensitizer cyanine dyes

    Indian Academy of Sciences (India)

    H A Shindy; A I M Koraiem

    2002-04-01

    New biheterocyclic compound was synthesized as starting material to prepare new photosensitizers mono-, tri-, substituted tri-, azadimethine and mixed cyanine dyes. Absorption-structure relationship of the synthesized cyanine dyes were determined by studying their electronic spectral behaviour in ethanol. The structure of the compounds were identified by elemental analysis, IR and 1H NMR spectral data.

  5. A XANES characterization of structural defects in single-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Zhong Jun [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Song Li [Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Yan Dongwei [Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080 (China); Wu Ziyu [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China) and National Center for NanoScience and Technology, Beijing 100080 (China)]. E-mail: wuzy@mail.ihep.ac.cn; Wang Chunru [Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080 (China); Xie Sishen [Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Qian Haijie [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2006-11-15

    Structural defects play an important role in the physics of carbon nanototube. However, very few investigations of the structural changes induced by purifying process and other treatments have been performed by means of X-ray absorption near-edge structure (XANES) spectroscopy. We used XANES spectroscopy to detect the presence of defects induced in single-walled carbon nanotubes (SWNTs) by nitric acid treated processes and by an Ar{sup +} ion bombardment. The relationship between the features in XANES spectrum and the structural defects has been discussed systematically. Data also addresses evidence of oxygen effect induced by aging on nanotubes.

  6. Transient electronic structure of the photoinduced phase of Pr0.7Ca0.3MnO3 probed with soft x-ray pulses

    Energy Technology Data Exchange (ETDEWEB)

    Rini, M.; Zhu, Y.; Wall, S.; Tobey, R. I.; Ehrke, H.; Garl, T.; Freeland, J. W.; Tomioka, Y.; Tokura, Y.; Cavalleri, A.; Schoenlein, R. W.

    2009-04-01

    We use time-resolved x-ray absorption near-edge structure spectroscopy to investigate the electronic dynamics associated with the photoinduced insulator-to-metal phase transition in the colossal magnetoresistive manganite Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3}. Absorption changes at the O K and Mn L edges directly monitor the evolution of the density of unoccupied states in the transient photoinduced phase. We show that the electronic structure of the photoinduced phase is remarkably similar to that of the ferromagnetic metallic phase reached in related manganites upon cooling below the Curie temperature.

  7. Polyphenols from Bee Pollen: Structure, Absorption, Metabolism and Biological Activity

    Directory of Open Access Journals (Sweden)

    Anna Rzepecka-Stojko

    2015-12-01

    Full Text Available Bee pollen constitutes a natural source of antioxidants such as phenolic acids and flavonoids, which are responsible for its biological activity. Research has indicated the correlation between dietary polyphenols and cardioprotective, hepatoprotective, anti-inflammatory, antibacterial, anticancerogenic, immunostimulating, antianaemic effects, as well as their beneficial influence on osseous tissue. The beneficial effects of bee pollen on health result from the presence of phenolic acids and flavonoids which possess anti-inflammatory properties, phytosterol and linolenic acid which play an anticancerogenic role, and polysaccharides which stimulate immunological activity. Polyphenols are absorbed in the alimentary tract, metabolised by CYP450 enzymes, and excreted with urine and faeces. Flavonoids and phenolic acids are characterised by high antioxidative potential, which is closely related to their chemical structure. The high antioxidant potential of phenolic acids is due to the presence and location of hydroxyl groups, a carboxyl group in the immediate vicinity of ortho-diphenolic substituents, and the ethylene group between the phenyl ring and the carboxyl group. As regards flavonoids, essential structural elements are hydroxyl groups at the C5 and C7 positions in the A ring, and at the C3′ and C4′ positions in the B ring, and a hydroxyl group at the C3 position in the C ring. Furthermore, both, the double bond between C2 and C3, and a ketone group at the C4 position in the C ring enhance the antioxidative potential of these compounds. Polyphenols have an ideal chemical structure for scavenging free radicals and for creating chelates with metal ions, which makes them effective antioxidants in vivo.

  8. Polyphenols from Bee Pollen: Structure, Absorption, Metabolism and Biological Activity.

    Science.gov (United States)

    Rzepecka-Stojko, Anna; Stojko, Jerzy; Kurek-Górecka, Anna; Górecki, Michał; Kabała-Dzik, Agata; Kubina, Robert; Moździerz, Aleksandra; Buszman, Ewa

    2015-12-04

    Bee pollen constitutes a natural source of antioxidants such as phenolic acids and flavonoids, which are responsible for its biological activity. Research has indicated the correlation between dietary polyphenols and cardioprotective, hepatoprotective, anti-inflammatory, antibacterial, anticancerogenic, immunostimulating, antianaemic effects, as well as their beneficial influence on osseous tissue. The beneficial effects of bee pollen on health result from the presence of phenolic acids and flavonoids which possess anti-inflammatory properties, phytosterol and linolenic acid which play an anticancerogenic role, and polysaccharides which stimulate immunological activity. Polyphenols are absorbed in the alimentary tract, metabolised by CYP450 enzymes, and excreted with urine and faeces. Flavonoids and phenolic acids are characterised by high antioxidative potential, which is closely related to their chemical structure. The high antioxidant potential of phenolic acids is due to the presence and location of hydroxyl groups, a carboxyl group in the immediate vicinity of ortho-diphenolic substituents, and the ethylene group between the phenyl ring and the carboxyl group. As regards flavonoids, essential structural elements are hydroxyl groups at the C5 and C7 positions in the A ring, and at the C3' and C4' positions in the B ring, and a hydroxyl group at the C3 position in the C ring. Furthermore, both, the double bond between C2 and C3, and a ketone group at the C4 position in the C ring enhance the antioxidative potential of these compounds. Polyphenols have an ideal chemical structure for scavenging free radicals and for creating chelates with metal ions, which makes them effective antioxidants in vivo.

  9. Acoustic contributions of a sound absorbing blanket placed in a double panel structure: Absorption Versus Transmission

    CERN Document Server

    Doutres, Olivier; 10.1121/1.3458845

    2010-01-01

    The objective of this paper is to propose a simple tool to estimate the absorption vs. transmission loss contributions of a multilayered blanket unbounded in a double panel structure and thus guide its optimization. The normal incidence airborne sound transmission loss of the double panel structure, without structure-borne connections, is written in terms of three main contributions; (i) sound transmission loss of the panels, (ii) sound transmission loss of the blanket and (iii) sound absorption due to multiple reflections inside the cavity. The method is applied to four different blankets frequently used in automotive and aeronautic applications: a non-symmetric multilayer made of a screen in sandwich between two porous layers and three symmetric porous layers having different pore geometries. It is shown that the absorption behavior of the blanket controls the acoustic behavior of the treatment at low and medium frequencies and its transmission loss at high frequencies. Acoustic treatment having poor sound ...

  10. Graphene-sandwiched silicon structures for greatly enhanced unpolarized light absorption

    Science.gov (United States)

    Shi, Kaifeng; Haque, Riaz R.; Mao, Ling-Feng; Lu, Zhaolin

    2015-03-01

    Based on the attenuated total reflection configuration, a multi-layer graphene (MLG) sandwiched silicon structure is proposed for greatly enhancing light absorption over a broad spectral range (1000-2000 nm). At specific incident angles, the electric field in the sandwiched graphene can be simultaneously enhanced for both transverse electric (TE) and transverse magnetic (TM) polarized light. Numerical analysis and finite-difference time-domain simulation demonstrate over 80% and 70% light absorption for TE- and TM-polarized light, respectively. Owing to the unique optical properties of graphene, the absorption of any photon by graphene may give rise to an electron-hole pair. Thus, the greatly enhanced absorption of unpolarized, broadband light may find significant applications in future photovoltaic devices. However, the excess energy carried by the electron-hole pair can dissipate within a sub-picosecond due to the ultra-fast intraband carrier relaxation, which is the challenge for photovoltaic application and will also be discussed.

  11. Analysis of Absorption Characteristics of Conductor-Grounded Lossy Dielectric Periodic Structures by Oblique Incidence

    Institute of Scientific and Technical Information of China (English)

    YANG Li; XU Shanjia

    2001-01-01

    The absorption characteristics oflossy dielectric periodic structures by an oblique in-cidence are analyzed using a method, which combinesthe Multimode Network Theory with the RigorousMode Matching Method. The periodic structures areconductor-grounded and can have arbitrary grooveprofiles. Extensive numerical results are given in thepaper to provide the theoretical predictions for a novelapplication of lossy dielectric periodic structure as thecover of the stealth.

  12. Probing ultrafast \\pi\\pi*/n\\pi* internal conversion in organic chromophores via K-edge resonant absorption

    CERN Document Server

    Wolf, T J A; Cryan, J P; Coriani, S; Squibb, R J; Battistoni, A; Berrah, N; Bostedt, C; Bucksbaum, P; Coslovich, G; Feifel, R; Gaffney, K J; Grilj, J; Martinez, T J; Miyabe, S; Moeller, S P; Mucke, M; Natan, A; Obaid, R; Osipov, T; Plekan, O; Wang, S; Koch, H; Gühr, M

    2016-01-01

    Organic chromophores with heteroatoms possess an important excited state relaxation channel from an optically allowed {\\pi}{\\pi}* to a dark n{\\pi}*state. We exploit the element and site specificity of soft x-ray absorption spectroscopy to selectively follow the electronic change during the {\\pi}{\\pi}*/n{\\pi}* internal conversion. As a hole forms in the n orbital during {\\pi}{\\pi}*/n{\\pi}* internal conversion, the near edge x-ray absorption fine structure (NEXAFS) spectrum at the heteroatom K-edge exhibits an additional resonance. We demonstrate the concept with the nucleobase thymine, a prototypical heteroatomic chromophore. With the help of time resolved NEXAFS spectroscopy at the oxygen K-edge, we unambiguously show that {\\pi}{\\pi}*/n{\\pi}* internal conversion takes place within (60 \\pm 30) fs. High-level coupled cluster calculations on the isolated molecules used in the experiment confirm the superb electronic structure sensitivity of this new method for excited state investigations.

  13. Ab initio self-consistent x-ray absorption fine structure analysis for metalloproteins.

    Science.gov (United States)

    Dimakis, Nicholas; Bunker, Grant

    2006-12-01

    X-ray absorption fine structure is a powerful tool for probing the structures of metals in proteins in both crystalline and noncrystalline environments. Until recently, a fundamental problem in biological XAFS has been that ad hoc assumptions must be made concerning the vibrational properties of the amino acid residues that are coordinated to the metal to fit the data. Here, an automatic procedure for accurate structural determination of active sites of metalloproteins is presented. It is based on direct multiple-scattering simulation of experimental X-ray absorption fine structure spectra combining electron multiple scattering calculations with density functional theory calculations of vibrational modes of amino acid residues and the genetic algorithm differential evolution to determine a global minimum in the space of fitting parameters. Structure determination of the metalloprotein active site is obtained through a self-consistent iterative procedure with only minimal initial information.

  14. Structural and electrical properties of In-implanted Ge

    Energy Technology Data Exchange (ETDEWEB)

    Feng, R., E-mail: ruixing.feng@anu.edu.au; Kremer, F.; Mirzaei, S.; Medling, S. A.; Ridgway, M. C. [Department of Electronic Materials Engineering, Research School of Physics and Engineering, Australian National University, Canberra, Australian Capital Territory 0200 (Australia); Sprouster, D. J. [Nuclear Science and Technology Department, Brookhaven National Laboratory, Upton, New York 11973 (United States); Decoster, S. [Instituut voor Kern-en Stralingsfysica, KU Leuven, 3001 Leuven (Belgium); Glover, C. J. [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia); Russo, S. P. [Department of Applied Physics, School of Applied Sciences, RMIT University, Melbourne 3001 (Australia)

    2015-10-28

    We report on the effects of dopant concentration on the structural and electrical properties of In-implanted Ge. For In concentrations of ≤ 0.2 at. %, extended x-ray absorption fine structure and x-ray absorption near-edge structure measurements demonstrate that all In atoms occupy a substitutional lattice site while metallic In precipitates are apparent in transmission electron micrographs for In concentrations ≥0.6 at. %. Evidence of the formation of In-vacancy complexes deduced from extended x-ray absorption fine structure measurements is complimented by density functional theory simulations. Hall effect measurements of the conductivity, carrier density, and carrier mobility are then correlated with the substitutional In fraction.

  15. Local structure of oxygen-deficient Yttrium oxide

    Institute of Scientific and Technical Information of China (English)

    CHENG Xue-Rui; DAI Hai-Yang; QI Ze-Ming; WANG Yu-Yin; ZHANG Guo-Bin

    2013-01-01

    Yttrium oxide thin films have been deposited on Si (100) substrate by using pulsed laser deposition (PLD) method.X-ray diffraction (XRD),hard and soft X-ray absorption spectroscopy (XAFS) are employed to investigate the origin of oxygen vacancies and their influence on the structure and atomic distributions.The XRD results indicate that the Y2O3 thin films strongly orient the (111) axis of the cubic structure.Analyses on the Y K-edge extended X-ray absorption fine structures reveal that the coordination number of Y atoms decreases and the bond length of Y-O contracts due to the loss of oxygen atoms.The X-ray absorption near edge structure analysis together with a theoretical approach further confirms the oxygen vacancies formation and their possible location.

  16. Acoustic contributions of a sound absorbing blanket placed in a double panel structure: absorption versus transmission.

    Science.gov (United States)

    Doutres, Olivier; Atalla, Noureddine

    2010-08-01

    The objective of this paper is to propose a simple tool to estimate the absorption vs. transmission loss contributions of a multilayered blanket unbounded in a double panel structure and thus guide its optimization. The normal incidence airborne sound transmission loss of the double panel structure, without structure-borne connections, is written in terms of three main contributions; (i) sound transmission loss of the panels, (ii) sound transmission loss of the blanket and (iii) sound absorption due to multiple reflections inside the cavity. The method is applied to four different blankets frequently used in automotive and aeronautic applications: a non-symmetric multilayer made of a screen in sandwich between two porous layers and three symmetric porous layers having different pore geometries. It is shown that the absorption behavior of the blanket controls the acoustic behavior of the treatment at low and medium frequencies and its transmission loss at high frequencies. Acoustic treatment having poor sound absorption behavior can affect the performance of the double panel structure.

  17. Extended X-ray absorption fine structure investigation of nitrogen stabilized expanded austenite

    DEFF Research Database (Denmark)

    Oddershede, Jette; Christiansen, Thomas; Ståhl, Kenny;

    2010-01-01

    As-delivered austenitic stainless steel and nitrogen stabilized expanded austenite, both fully nitrided and denitrided (in H2), were investigated with Cr, Fe and Ni extended X-ray absorption fine structure. The data shows pronounced short-range ordering of Cr and N. For the denitrided specimen...

  18. Dual-Band Perfect Absorption by Breaking the Symmetry of Metamaterial Structure

    Science.gov (United States)

    Hai, Le Dinh; Qui, Vu Dinh; Dinh, Tiep Hong; Hai, Pham; Giang, Trinh Thị; Cuong, Tran Manh; Tung, Bui Son; Lam, Vu Dinh

    2017-02-01

    Since the first proposal of Landy et al. (Phys Rev Lett 100:207402, 2008), the metamaterial perfect absorber (MPA) has rapidly become one of the most crucial research trends. Recently, dual-band, multi-band and broadband MPA have been highly desirable in electronic applications. In this paper, we demonstrate and evaluate a MPA structure which can generate dual-band absorption operating at the microwave frequency by breaking the symmetry of structure. There is an agreement between simulation and experimental results. The results can be explained by using the equivalent LC circuit and the electric field distribution of this structure. In addition, various structures with different symmetry configurations were studied to gain greater insight into the absorption.

  19. Traces of Defects in the Electronic Structure of Porous Ni-Ti Alloys

    Institute of Scientific and Technical Information of China (English)

    O.M.Ozkendir; E.Cengiz; E.T(i)rasoglu; Mehmet Kaya; I.H.Karahan; N.Orhan

    2013-01-01

    The electronic structures of Ni-Ti shape-memory alloy samples were investigated by X-ray absorption fine structure (XAFS) spectroscopy both experimentally and theoretically.In the experimental section,the samples were measured at low temperature to determine the persistent traces of both preheating process and atomic concentration effects on the crystal and electronic structure by X-ray absorption near-edge structure (XANES)spectroscopy.As a second step,the extended-X-ray absorption fine structure (EXAFS) calculations,which are based on different choices of one electron potentials according to Ti coordinations by using the real space multiple scattering method FEFF 8.2 code,were performed.The crystallographic and electronic structures of the porous Ni-Ti alloys were tested at various temperatures ranging from 5 to 1323 K.

  20. Atomic structure of machined semiconducting chips: An x-ray absorption spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Paesler, M.; Sayers, D.

    1988-12-01

    X-ray absorption spectroscopy (XAS) has been used to examine the atomic structure of chips of germanium that were produced by single point diamond machining. It is demonstrated that although the local (nearest neighbor) atomic structure is experimentally quite similar to that of single crystal specimens information from more distant atoms indicates the presence of considerable stress. An outline of the technique is given and the strength of XAS in studying the machining process is demonstrated.

  1. Synthesis,structure and nonlinear optical properties of two novel two-photon absorption chromophores

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Two triphenylamine-based derivatives that can be used as two-photon absorption chromophore,tris{4-[4-(3-trifluoromethyl-3-oxopanoyl)]phenyl}amine (1) and tris{4-[4-(3-phenyl-3-oxopanoyl)] phenyl} amine (2) were successfully synthesized and fully characterized by elemental analysis,IR,1H NMR and MS. The single crystal X-ray diffraction analysis showed that the molecules possess D-(π-A)3 structures. One-and two-photon absorption and fluorescence in various solvents were experimentally investigated. A data recording experiment proved the potential application of these chromophores.

  2. A new type of artificial structure to achieve broadband omnidirectional acoustic absorption

    Directory of Open Access Journals (Sweden)

    Li-Yang Zheng

    2013-10-01

    Full Text Available We present a design for a two-dimensional omnidirectional acoustic absorber that can achieve 98.6% absorption of acoustic waves in water, forming an effective acoustic black hole. This artificial black hole consists of an absorptive core coated with layers of periodically distributed polymer cylinders embedded in water. Effective medium theory describes the response of the coating layers to the acoustic waves. The polymer parameters can be adjusted, allowing practical fabrication of the absorber. Since the proposed structure does not rely on resonances, it is applicable to broad bandwidths. The design might be extended to a variety of applications.

  3. A new type of artificial structure to achieve broadband omnidirectional acoustic absorption

    KAUST Repository

    Zheng, L.-Y.

    2013-10-18

    We present a design for a two-dimensional omnidirectional acoustic absorber that can achieve 98.6% absorption of acoustic waves in water, forming an effective acoustic black hole. This artificial black hole consists of an absorptive core coated with layers of periodically distributed polymer cylinders embedded in water. Effective medium theory describes the response of the coating layers to the acoustic waves. The polymer parameters can be adjusted, allowing practical fabrication of the absorber. Since the proposed structure does not rely on resonances, it is applicable to broad bandwidths. The design might be extended to a variety of applications.

  4. A structure preserving Lanczos algorithm for computing the optical absorption spectrum

    CERN Document Server

    Shao, Meiyue; Lin, Lin; Yang, Chao; Deslippe, Jack; Louie, Steven G

    2016-01-01

    We present a new structure preserving Lanczos algorithm for approximating the optical absorption spectrum in the context of solving full Bethe--Salpeter equation without Tamm--Dancoff approximation. The new algorithm is based on a structure preserving Lanczos procedure, which exploits the special block structure of Bethe--Salpeter Hamiltonian matrices. A recently developed technique of generalized averaged Gauss quadrature is incorporated to accelerate the convergence. We also establish the connection between our structure preserving Lanczos procedure with several existing Lanczos procedures developed in different contexts. Numerical examples are presented to demonstrate the effectiveness of our Lanczos algorithm.

  5. Research on EM pulse protection property of plasma-microwave absorptive material-plasma sandwich structure

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    A plasma-microwave absorptive material (MAM)-plasma sandwich structure is presented to protect the electronic device against high power electromagnetic pulse. The model of electromagnetic wave reflected by and transmitting through the structure is established. Based on the characteristic parameters of plasma generated by discharge and usual MAM, the electromagnetic transmissive properties of the sandwich structure are investigated by the method of finite difference in time domain. The results indicate that in a rather broad frequency range, the electromagnetic attenuations by the structure are obviously better than the sum of attenuations resulted from plasma and MAM respectively. The models and results presented are instructive for electromagnetic pulse protection.

  6. Plasmonic structure integrated single-photon detector configurations to improve absorptance and polarization contrast

    CERN Document Server

    Csete, Maria; Szenes, Andras; Szalai, Aniko; Szabo, Gabor

    2014-01-01

    Configurations capable of maximizing both absorptance and polarization contrast were determined for 1550 nm polarized light illumination of different plasmonic structure integrated superconducting nanowire single-photon detectors (SNSPDs) consisting of p=264 nm and P=792 nm periodic niobium-nitride (NbN) patterns on silica substrate. Global NbN absorptance maxima appear in case of p/s-polarized light illumination in S/P-orientation (gamma=90 azimuthal angle) and the highest polarization contrast is attained in S-orientation of all devices. Common nanophotonical origin of absorptance enhancement is collective resonance on nano-cavity-gratings with different profiles, which is promoted by coupling between localized modes in quarter wavelength MIM nano-cavities and laterally synchronized Brewster-Zenneck-type surface waves in integrated SNSPDs possessing a three-quarter-wavelength-scaled periodicity. The spectral sensitivity and dispersion characteristics reveal that device design specific optimal configurations...

  7. Electronic Band Structure and Sub-band-gap Absorption of Nitrogen Hyperdoped Silicon.

    Science.gov (United States)

    Zhu, Zhen; Shao, Hezhu; Dong, Xiao; Li, Ning; Ning, Bo-Yuan; Ning, Xi-Jing; Zhao, Li; Zhuang, Jun

    2015-05-27

    We investigated the atomic geometry, electronic band structure, and optical absorption of nitrogen hyperdoped silicon based on first-principles calculations. The results show that all the paired nitrogen defects we studied do not introduce intermediate band, while most of single nitrogen defects can introduce intermediate band in the gap. Considering the stability of the single defects and the rapid resolidification following the laser melting process in our sample preparation method, we conclude that the substitutional nitrogen defect, whose fraction was tiny and could be neglected before, should have considerable fraction in the hyperdoped silicon and results in the visible sub-band-gap absorption as observed in the experiment. Furthermore, our calculations show that the substitutional nitrogen defect has good stability, which could be one of the reasons why the sub-band-gap absorptance remains almost unchanged after annealing.

  8. Interstellar dust grain composition from high-resolution X-ray absorption edge structure

    Science.gov (United States)

    Corrales, Lia

    2016-06-01

    X-ray light is sufficient to excite electrons from n=1 (K-shell) and n=2 (L-shell) energy levels of neutral interstellar metals, causing a sharp increase in the absorption cross-section. Near the ionization energy, the shape of the photoelectric absorption edge depends strongly on whether the atom is isolated or bound in molecules or minerals (dust). With high resolution X-ray spectroscopy, we can directly measure the state of metals and the mineral composition of dust in the interstellar medium. In addition, the scattering contribution to the X-ray extinction cross-section can be used to gauge grain size, shape, and filling factor. In order to fully take advantage of major advances in high resolution X-ray spectroscopy, lab measurements of X-ray absorption fine structure (XAFS) from suspected interstellar minerals are required. Optical constants derived from the absorption measurements can be used with Mie scattering or anomalous diffraction theory in order to model the full extinction cross-sections from the interstellar medium. Much like quasar spectra are used to probe other intergalactic gas, absorption spectroscopy of Galactic X-ray binaries and bright stars will yield key insights to the mineralogy and evolution of dust grains in the Milky Way.

  9. The Effects of MNC Parent Effort and Social Structure on Subsidiary Absorptive Capacity

    DEFF Research Database (Denmark)

    Schleimer, Stephanie Christine; Pedersen, Torben

    2014-01-01

    of their subsidiaries. Using a teacher–student lens, this study examines the combined impact of specific structural mechanisms and motivational processes by MNC parents on the ability of 216 subsidiaries to absorb parent-initiated marketing strategies. The findings reveal that MNC parents can indeed cultivate...... subsidiaries’ ability to appropriate marketing knowledge through a combination of adopting specific social structures and investing in particular efforts. However, the effect of social structure on subsidiary absorptive capacity is indirect, and accounted for by the parents’ intensity of effort.......Although the literature provides ample evidence that the global transfer and local implementation of knowledge represents a key advantage for multinational corporations (MNCs), we lack comparable understanding as to whether knowledge-creating MNC parents can actively expand the absorptive capacity...

  10. X-ray chemical imaging and the electronic structure of a single nanoplatelet Ni/graphene composite.

    Science.gov (United States)

    Zhou, Chunyu; Wang, Jian; Szpunar, Jerzy A

    2014-03-01

    Chemical imaging and quantitative analysis of a single graphene nanoplatelet grown with Ni nanoparticles (Ni/graphene) has been performed by scanning transmission X-ray microscopy (STXM). Local electronic and chemical structure of Ni/graphene has been investigated by spatially resolved C, O K-edges and Ni L-edge X-ray absorption near edge structure (XANES) spectroscopy, revealing the covalent anchoring of Ni(0) on graphene. This study facilitates the understanding of the structure modification of host materials for hydrogen storage and offers a better understanding of interaction between Ni particles and graphene.

  11. Sound absorption characteristics of the shutter-like absorption structure%百叶窗式吸声结构的吸声特性

    Institute of Scientific and Technical Information of China (English)

    孙铁林; 孙辉; 陈文剑; 庄瑞; 夏琳琳

    2012-01-01

    A sound absorption structure (the shutter-like absorption structure) has been studied, which is made by fixing thin rubber on pool wall. Based on the physical acoustic method absorption coefficient is calculated, also the sound absorption properties are measured by using reverberation method. Theoretical Calculation and experimental result show that within a wide frequency band the shutter-like absorption structure performs well in pool. And, if the structural parameter is adjusted, the frequency range will change.%研究使用薄橡胶条倾斜固定于水箱壁面的吸声结构(百叶窗式吸声结构)的吸声特性.基于物理声学方法计算了这一结构的吸声系数,并用混响室法测量了这一结构的吸声性能.理论计算和实验结果表明,在水箱中敷设这种百叶窗式吸声结构能够在宽频带范围内获得较佳的吸声效果,如果调整结构参数可以改变吸声的频带范围.

  12. X-ray absorption spectroscopy investigation of surface redox transformations of thallium and chromium on colloidal mineral oxides

    Science.gov (United States)

    Bidoglio, G.; Gibson, P. N.; O'Gorman, M.; Roberts, K. J.

    1993-05-01

    Examination of the adsorption mechanism of Tl and Cr on selected mineral oxides was carried out by X-ray Absorption Spectroscopy (XAS) using synchrotron radiation. Information on the oxidation states of surface bound species was obtained from the low energy side of XAS spectra, the XANES (X-ray Absorption Near Edge Structure) region. Surface precipitation of Tl 2O 3(s) was found to take place on δ-MnO 2(s) as a result of T1(I) sorption and oxidation at the mineral surface. Adsorption of chromates on α-FeOOH (s) containing very small amounts of ferrous ions was observed to be followed by partial reduction to Cr(III).

  13. Electronic topological transition in zinc under pressure: An x-ray absorption spectroscopy study

    Science.gov (United States)

    Aquilanti, G.; Trapananti, A.; Minicucci, M.; Liscio, F.; Twaróg, A.; Principi, E.; Pascarelli, S.

    2007-10-01

    Zinc metal has been studied at high pressure using x-ray absorption spectroscopy. In order to investigate the role of the different degrees of hydrostaticity on the occurrence of structural anomalies following the electronic topological transition, two pressure transmitting media have been used. Results show that the electronic topological transition, if it exists, does not induce an anomaly in the local environment of compressed Zn as a function of hydrostatic pressure and any anomaly must be related to a loss of hydrostaticity of the pressure transmitting medium. The near-edge structures of the spectra, sensitive to variations in the electronic density of states above the Fermi level, do not show any evidence of electronic transition whatever pressure transmitting medium is used.

  14. Preparation and investigation of structural, magnetic and microwave absorption properties of cerium doped barium hexaferrite

    Directory of Open Access Journals (Sweden)

    P Kameli

    2015-01-01

    Full Text Available In this study the structure, magnetic and microwave absorption properties of cerium (Ce doped barium hexaferrite with general formulae BaCexFe12-xO19 (x=0.0, 0.05, 0.1, 0.15, 0.2 have been investigated. These samples have been prepared by sol- gel method. Influence of replacing Fe+3 ion by rare- earth Ce+3 ion on the structural, magnetic and microwave absorption properties have been investigated by X- ray diffraction (XRD, Fourier transform infrared (FT-IR, Vibrating sample magnetometer (VSM and vector network analyzer (VNA. X-ray diffraction analysis indicated that the samples are of single phase with space group p63/mmc. The magnetic properties of samples indicated that with the Ce doping the saturation magnetization show no regular behavior. Moreover, coercivity (Hc first decreased and reached to the minimum value for x=0.1 sample and then increased with Ce content increasing. Also, measurement of electromagnetic wave absorption in X and Ku frequency bands indicated that the maximum of reflection loss obtained for x=0.15 sample. Moreover, result indicated that absorption peak shifted toward a lower frequency when thickness was increased.

  15. Structural color printing based on plasmonic metasurfaces of perfect light absorption

    Science.gov (United States)

    Cheng, Fei; Gao, Jie; Luk, Ting S.; Yang, Xiaodong

    2015-06-01

    Subwavelength structural color filtering and printing technologies employing plasmonic nanostructures have recently been recognized as an important and beneficial complement to the traditional colorant-based pigmentation. However, the color saturation, brightness and incident angle tolerance of structural color printing need to be improved to meet the application requirement. Here we demonstrate a structural color printing method based on plasmonic metasurfaces of perfect light absorption to improve color performances such as saturation and brightness. Thin-layer perfect absorbers with periodic hole arrays are designed at visible frequencies and the absorption peaks are tuned by simply adjusting the hole size and periodicity. Near perfect light absorption with high quality factors are obtained to realize high-resolution, angle-insensitive plasmonic color printing with high color saturation and brightness. Moreover, the fabricated metasurfaces can be protected with a protective coating for ambient use without degrading performances. The demonstrated structural color printing platform offers great potential for applications ranging from security marking to information storage.

  16. Enhancing the absorption capabilities of thin-film solar cells using sandwiched light trapping structures.

    Science.gov (United States)

    Abdellatif, S; Kirah, K; Ghannam, R; Khalil, A S G; Anis, W

    2015-06-10

    A novel structure for thin-film solar cells is simulated with the purpose of maximizing the absorption of light in the active layer and of reducing the parasitic absorption in other layers. In the proposed structure, the active layer is formed from an amorphous silicon thin film sandwiched between silicon nanowires from above and photonic crystal structures from below. The upper electrical contact consists of an indium tin oxide layer, which serves also as an antireflection coating. A metal backreflector works additionally as the other contact. The simulation was done using a new reliable, efficient and generic optoelectronic approach. The suggested multiscale simulation model integrates the finite-difference time-domain algorithm used in solving Maxwell's equation in three dimensions with a commercial simulation platform based on the finite element method for carrier transport modeling. The absorption profile, the external quantum efficient, and the power conversion efficiency of the suggested solar cell are calculated. A noticeable enhancement is found in all the characteristics of the novel structure with an estimated 32% increase in the total conversion efficiency over a cell without any light trapping mechanisms.

  17. X-Ray Absorption Spectroscopy Studies of the Atomic Structure of Zirconium-Doped Lithium Silicate Glasses and Glass-Ceramics, Zirconium-Doped Lithium Borate Glasses, and Vitreous Rare-Earth Phosphates

    Science.gov (United States)

    Yoo, Changhyeon

    In the first part of this work, the atomic-scale structure around rare-earth (RE = Pr, Nd, Eu, Dy, and Er) cations (RE3+) in rare-earth sodium ultraphosphate (REUP) glasses were investigated using RE LIII -edge (RE = Nd, Er, Dy, and Eu) and K-edge (RE = Pr and Dy) Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. (RE2O 3)x(Na2O)y(P2O5) 1-x-y glasses in the compositional range 0 ≤ x ≤ 0.14 and 0.3 ≤ x + y ≤ 0.4 were studied. For the nearest oxygen shell, the RE-oxygen (RE-O) coordination number decreases from 10.8 to 6.5 with increasing RE content for Pr-, Nd-, Dy-, and Er-doped sodium ultraphosphate glasses. For Eu-doped samples, the Eu-O coordination number was between 7.5 and 8.8. Also, the RE-O mean distance ranges were between 2.43-2.45 A, 2.40-2.43 A, 2.36-2.38 A, 2.30-2.35 A, and 2.28-2.30 A for Pr-, Nd-, Eu-, Dy-, and Er-doped samples, respectively. In the second part, a series of Zr-doped (3-10 mol%) lithium silicate (ZRLS) glass-ceramics and their parent glasses and a series of Zr-doped (2-6 mol% ZrO2) lithium borate (ZRLB) glasses were investigated using Zr K-edge EXAFS and X-ray Absorption Near Edge Structure (XANES) spectroscopy. Immediate coordination environments of all ZRLS glasses are remarkably similar for different compositions. For the nearest oxygen shell, the Zr-O coordination number ranges were between 6.1 and 6.3 for nucleated and crystallized samples, respectively. Also, the Zr-O mean distance remains similar around 2.10 A. For these glasses, the composition dependence of structural parameters was small. Small changes in the coordination environment were observed for ZRLS glass-ceramics after thermal treatments. In contrast, Zr coordination environment in ZRLB glasses appear to depend appreciably on the Zr concentration. For the nearest oxygen shell, the Zr-O coordination number increased from 6.1 to 6.8 and the Zr-O distance decreased from 2.18 A to 2.14 A with decreasing ZrO2 content.

  18. The 16th International Conference on X-ray Absorption Fine Structure (XAFS16)

    Science.gov (United States)

    Grunwaldt, J.-D.; Hagelstein, M.; Rothe, J.

    2016-05-01

    This preface of the proceedings volume of the 16th International Conference on X- ray Absorption Fine Structure (XAFS16) gives a glance on the five days of cutting-edge X-ray science which were held in Karlsruhe, Germany, August 23 - 28, 2015. In addition, several satellite meetings took place in Hamburg, Berlin and Stuttgart, a Sino-German workshop, three data analysis tutorials as well as special symposia on industrial catalysis and XFELs were held at the conference venue.

  19. X-ray absorption studies of the structure of nanocrystalline oxides

    OpenAIRE

    Chadwick, Alan V.

    2006-01-01

    X-ray absorption spectroscopy is a prime tool in probing the local structure in condensed matter. This contribution describes some of the applications of this technique to probe the microstructure of nanocrystalline oxides. By the use of specific examples four areas will be covered, namely the effect of grain size and preparation route on microstructure, the locating of dopant sites and the chemical nature of metal/oxide catalysts. The materials involved are tin oxide, lithium mobate, titaniu...

  20. Photoconductivity measurement of polymers by x-ray absorption fine structure

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    Photoconductivity spectra measurement of polymers at x-ray energies around the Zn and Co K edges,shows obvious x-ray absorption fine structure oscillations.The photoconductivity spectra obtained for gapped and sandwiched electrode geometric samples,indicate that the shape of photoconductivity spectrum depends on the electrode configuration of the samples.The thickness of the conduction layer can be estimated from the photoconductivity spectrum.

  1. In Situ Solid-State Reactions Monitored by X-ray Absorption Spectroscopy: Temperature-Induced Proton Transfer Leads to Chemical Shifts.

    Science.gov (United States)

    Stevens, Joanna S; Walczak, Monika; Jaye, Cherno; Fischer, Daniel A

    2016-10-24

    The dramatic colour and phase alteration with the solid-state, temperature-dependent reaction between squaric acid and 4,4'-bipyridine has been probed in situ with X-ray absorption spectroscopy. The electronic and chemical sensitivity to the local atomic environment through chemical shifts in the near-edge X-ray absorption fine structure (NEXAFS) revealed proton transfer from the acid to the bipyridine base through the change in nitrogen protonation state in the high-temperature form. Direct detection of proton transfer coupled with structural analysis elucidates the nature of the solid-state process, with intermolecular proton transfer occurring along an acid-base chain followed by a domino effect to the subsequent acid-base chains, leading to the rapid migration along the length of the crystal. NEXAFS thereby conveys the ability to monitor the nature of solid-state chemical reactions in situ, without the need for a priori information or long-range order.

  2. Si K Edge Structure and Variability in Galactic X-Ray Binaries

    CERN Document Server

    Schulz, Norbert S; Canizares, Claude R

    2016-01-01

    We survey the Si K edge structure in various absorbed Galactic low-mass X-ray binaries (LMXBs) to study states of silicon in the inter- and circum-stellar medium. The bulk of these LMXBs lie toward the Galactic bulge region and all have column densities above $10^{22}$ cm$^{-2}$. The observations were performed with the \\emph{Chandra} High Energy Transmission Grating Spectrometer. The Si K edge in all sources appears at an energy value of 1844$\\pm$0.001 eV. The edge exhibits significant substructure which can be described by a near edge absorption feature at 1849$\\pm$0.002 eV and a far edge absorption feature at 1865$\\pm$0.002 eV. Both of these absorption features appear variable with equivalent widths up to several m\\AA. We can describe the edge structure with several components: multiple edge functions, near edge absorption excesses from silicates in dust form, signatures from X-ray scattering optical depths, and a variable warm absorber from ionized atomic silicon. The measured optical depths of the edges ...

  3. Broadband superior electromagnetic absorption of a discrete-structure microwave coating

    Science.gov (United States)

    Duan, Yuping; Xi, Qun; Liu, Wei; Wang, Tongmin

    2016-10-01

    A method of improving the electromagnetic (EM) absorption property of conventional microwave absorber (CMA) is proposed here. The structural design process was mainly concerned with systematic analysis and research into the impedance matching characteristic and induced current. By processing a CMA-carbonyl-iron powder (CIP) coating into many isolated regions, the discrete-structure microwave absorber (DMA) had a much better absorption property than the corresponding CMA. When the thickness was only 2.0 mm and the component content was 33 wt%, the loss of reflection was less than -10 dB shifted from 6-7 GHz to 7-13 GHz and the loss of minimum reflection decreased from 12.5 dB lost to 32 dB lost through a discrete-structure process. The microwave absorption properties of coatings with different component contents and thicknesses were investigated. The minimum reflection peaks tended to shift towards the lower frequency region as CIP content or coating thickness increased. By adjusting these three factors, a high-performance broadband absorber was produced.

  4. Probing the local environment of substitutional Al^{3+} in goethite using X-ray absorption spectroscopy and first-principles calculations

    Science.gov (United States)

    Ducher, Manoj; Blanchard, Marc; Vantelon, Delphine; Nemausat, Ruidy; Cabaret, Delphine

    2016-03-01

    We present experimental and calculated Al K-edge X-ray absorption near-edge structure (XANES) spectra of aluminous goethite with 10-33 mol% of AlOOH and diaspore. Significant changes are observed experimentally in the near- and pre-edge regions with increasing Al concentration in goethite. First-principles calculations based on density functional theory (DFT) reproduce successfully the experimental trends. This permits to identify the electronic and structural parameters controlling the spectral features and to improve our knowledge of the local environment of {Al}^{3+} in the goethite-diaspore partial solid solution. In the near-edge region, the larger peak spacing in diaspore compared to Al-bearing goethite is related to the nature (Fe or Al) of the first cation neighbours around the absorbing Al atom (Al*). The intensity ratio of the two near-edge peaks, which decreases with Al concentration, is correlated with the average distance of the first cations around Al* and the distortion of the {AlO}_6 octahedron. Finally, the decrease in intensity of the pre-edge features with increasing Al concentration is due to the smaller number of Fe atoms in the local environment of Al since Al atoms tend to cluster. In addition, it is found that the pre-edge features of the Al K-edge XANES spectra enable to probe indirectly empty 3 d states of Fe. Energetic, structural and spectroscopic results suggest that for Al concentrations around 10 mol%, Al atoms can be considered as isolated, whereas above 25 mol%, Al clusters are more likely to occur.

  5. A new analysis of fine-structure constant measurements and modelling errors from quasar absorption lines

    CERN Document Server

    Wilczynska, Michael R; King, Julian A; Murphy, Michael T; Bainbridge, Matthew B; Flambaum, Victor V

    2015-01-01

    We present an analysis of 23 absorption systems along the lines of sight towards 18 quasars in the redshift range of $0.4 \\leq z_{abs} \\leq 2.3$ observed on the Very Large Telescope (VLT) using the Ultraviolet and Visual Echelle Spectrograph (UVES). Considering both statistical and systematic error contributions we find a robust estimate of the weighted mean deviation of the fine-structure constant from its current, laboratory value of $\\Delta\\alpha/\\alpha=\\left(0.22\\pm0.23\\right)\\times10^{-5}$, consistent with the dipole variation reported in Webb et al. and King et al. This paper also examines modelling methodologies and systematic effects. In particular we focus on the consequences of fitting quasar absorption systems with too few absorbing components and of selectively fitting only the stronger components in an absorption complex. We show that using insufficient continuum regions around an absorption complex causes a significant increase in the scatter of a sample of $\\Delta\\alpha/\\alpha$ measurements, th...

  6. Possible evidence for a variable fine structure constant from QSO absorption lines motivations, analysis and results

    CERN Document Server

    Murphy, M T; Flambaum, V V; Dzuba, V A; Churchill, C W; Prochaska, J X; Barrow, John D; Wolfe, A M

    2001-01-01

    An experimental search for variation in the fundamental coupling constants is strongly motivated by modern high-energy physics theories. Comparison of quasar absorption line spectra with laboratory spectra provides a sensitive probe for variability of the fine structure constant, alpha, over cosmological time-scales. We have previously developed and applied a new method providing an order of magnitude gain in precision over previous optical astrophysical constraints. Here we extend that work by including new quasar spectra of damped Lyman-alpha absorption systems. We also re-analyse our previous lower redshift data and confirm our initial results. The constraints on alpha come from simultaneous fitting of absorption lines of subsets of the following species: Mg I, Mg II, Al II, Al III, Si II, Cr II, Fe II, Ni II and Zn II. We present a detailed description of our methods and results based on an analysis of 49 quasar absorption systems (towards 28 QSOs) covering the redshift range 0.5 < z < 3.5. There is...

  7. Electronic structure of barium strontium titanate by soft-x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Uehara, Y. [Mitsubishi Electric Co., Hyogo (Japan); Underwood, J.H.; Gullikson, E.M.; Perera, R.C.C. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    Perovskite-type titanates, such as Strontium Titanate (STO), Barium Titanate (BTO), and Lead Titanate (PTO) have been widely studied because they show good electric and optical properties. In recent years, thin films of Barium Strontium Titanate (BST) have been paid much attention as dielectrics of dynamic random access memory (DRAM) capacitors. BST is a better insulator with a higher dielectric constant than STO and can be controlled in a paraelectric phase with an appropriate ratio of Ba/Sr composition, however, few studies have been done on the electronic structure of the material. Studies of the electronic structure of such materials can be beneficial, both for fundamental physics research and for improving technological applications. BTO is a famous ferroelectric material with a tetragonal structure, in which Ti and Ba atoms are slightly displaced from the lattice points. On the other hand, BST keeps a paraelectric phase, which means that the atoms are still at the cubic lattice points. It should be of great interest to see how this difference of the local structure around Ti atoms between BTO and BST effects the electronic structure of these two materials. In this report, the authors present the Ti L{sub 2,3} absorption spectra of STO, BTO, and BST measured with very high accuracy in energy of the absorption features.

  8. Experimental Evaluation of Sulfur Dioxide Absorption in Water Using Structured Packing

    Directory of Open Access Journals (Sweden)

    Rosa-Hilda Chavez

    2012-01-01

    Full Text Available An experimental study of hydrodynamic and mass transfer processes was carried out in an absorption column of 0.252 m diameter and 3.5 m of packed bed height developed by Mexican National Institute of Nuclear Research (ININ by its acronym in Spanish of stainless steel gauze corrugated sheet packing by means of SO2-air-water systems. The experiments results include pressure drop, flows capacity, liquid hold-up, SO2 composition, and global mass transfer coefficient and mass transfer unit height by mass transfer generalized performance model in order to know the relationship between two-phase countercurrent flow and the geometry of packed bed. Experimental results at loading regimen are reported as well as model predictions. The average deviation between the measured values and the predicted values is ±5% of 48-data-point absorption test. The development of structured packing has allowed greater efficiency of absorption and lower pressure drop to reduce energy consumption. In practice, the designs of equipment containing structured packings are based on approximations of manufacturer recommendations.

  9. Synthesis and Microwave Absorption Properties of Core-Shell Structured Co3O4-PANI Nanocomposites

    Directory of Open Access Journals (Sweden)

    Hongyan Xu

    2015-01-01

    Full Text Available The core-shell structured Co3O4-PANI nanocomposites have been successfully prepared using an in situ polymerization method, while the core Co3O4 nanoparticles were synthesized by carbon-assisted method using degreasing cotton as a template. The obtained samples were characterized by XRD, TEM, FTIR, and XPS. The results indicated that the amorphous PANI was well covered on the surface of the spinel Co3O4 and the Co3O4-PANI with core-shell structure was formed with particle size of about 100 nm. The interfacial interaction of the core-shell nanocomposite greatly enhances the microwave absorption properties. The maximum reflection loss of Co3O4-PANI is up to −45.8 dB at 11.7 GHz with a thickness of 2.5 mm and the adsorption bandwidth with the reflection loss below −10 dB reaches 14.1 GHz ranging from 3.9 to 18 GHz when the thickness is between 2 and 5.5 mm. Therefore, the facilely synthesized and low-cost Co3O4-PANI nanocomposite with superior microwave absorption properties can be a promising nanomaterial for high efficient microwave absorption.

  10. Characterization of Power Absorption Response of Periodic 3D Structures to Partially Coherent Fields

    CERN Document Server

    Tihon, Denis; Thomas, Christopher N; Craeye, Christophe

    2016-01-01

    In many applications of absorbing structures it is important to understand their spatial response to incident fields, for example in thermal solar panels, bolometric imaging and controlling radiative heat transfer. In practice, the illuminating field often originates from thermal sources and is only spatially partially coherent when reaching the absorbing device. In this paper, we present a method to fully characterize the way a structure can absorb such partially coherent fields. The method is presented for any 3D material and accounts for the partial coherence and partial polarization of the incident light. This characterization can be achieved numerically using simulation results or experimentally using the Energy Absorption Interferometry (EAI) that has been described previously in the literature. The absorbing structure is characterized through a set of absorbing functions, onto which any partially coherent field can be projected. This set is compact for any structure of finite extent and the absorbing f...

  11. Investigation of the Structural Stability of Ion-Implanted Gd2Ti2-xSnxO7 Pyrochlore-Type Oxides by Glancing Angle X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Aluri, Esther Rani; Hayes, John R.; Walker, James D.S.; Grosvenor, Andrew P. (Saskatchewan)

    2016-03-24

    Rare-earth titanate and stannate pyrochlore-type oxides have been investigated in the past for the sequestration of nuclear waste elements because of their resistance to radiation-induced structural damage. In order to enhance this property, it is necessary to understand the effect of radioactive decay of the incorporated actinide elements on the local chemical environment. In this study, Gd2Ti2–xSnxO7 materials have been implanted with Au– ions to simulate radiation-induced structural damage. Glancing angle X-ray absorption near-edge spectroscopy (GA-XANES), glancing angle X-ray absorption fine structure (GA-EXAFS) analysis, and powder X-ray diffraction have been used to investigate changes in the local coordination environment of the metal atoms in the damaged surface layer. Examination of GA-XANES/EXAFS spectra from the implanted Gd2Ti2–xSnxO7 materials collected at various glancing angles allowed for an investigation of how the local coordination environment around the absorbing atoms changed at different depths in the damaged surface layer. This study has shown the usefulness of GA-XANES to the examination of ion-implanted materials and has suggested that Gd2Ti2–xSnxO7 becomes more susceptible to ion-beam-induced structural damage with increasing Sn concentration.

  12. Grazing incidence reflectivity and total electron yield effects in soft x-ray absorption spectroscopy

    NARCIS (Netherlands)

    Alders, D; Hibma, T; Sawatzky, G.A; Cheung, K.C.; van Dorssen, G.E.; Roper, M.D.; Padmore, H.A.; van der Laan, G.; Vogel, J; Sacchi, M.

    1997-01-01

    We report on a study of grazing incidence absorption and reflection spectra of NiO in the region of the Ni 2p edge. The aim is to evaluate the distortion of the near edge spectrum by the critical angle behavior of individual components within the spectrum. This can be used to improve the separation

  13. Plasmonic Structure Integrated Single-Photon Detector Configurations to Improve Absorptance and Polarization Contrast

    Directory of Open Access Journals (Sweden)

    Mária Csete

    2015-02-01

    Full Text Available Configurations capable of maximizing both the absorption component of system detection efficiency and the achievable polarization contrast were determined for 1550 nm polarized light illumination of different plasmonic structure integrated superconducting nanowire single-photon detectors (SNSPDs consisting of p = 264 nm and P = 792 nm periodic niobium nitride (NbN patterns on silica substrate. Global effective NbN absorptance maxima appear in case of p/s-polarized light illumination in S/P-orientation (γ = 90°/0° azimuthal angle and the highest polarization contrast is attained in S-orientation of all devices. Common nanophotonical origin of absorptance enhancement is collective resonance on nanocavity gratings with different profiles, which is promoted by coupling between localized modes in quarter-wavelength metal-insulator-metal nanocavities and laterally synchronized Brewster-Zenneck-type surface waves in integrated SNSPDs possessing a three-quarter-wavelength-scaled periodicity. The spectral sensitivity and dispersion characteristics reveal that device design specific optimal configurations exist.

  14. Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

    Science.gov (United States)

    Neville, Simon P.; Averbukh, Vitali; Ruberti, Marco; Yun, Renjie; Patchkovskii, Serguei; Chergui, Majed; Stolow, Albert; Schuurman, Michael S.

    2016-10-01

    We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and accurate L 2 method for the calculation of excited state valence photoionization cross-sections based on the application of Stieltjes imaging to the Lanczos pseudo-spectrum of the algebraic diagrammatic construction (ADC) representation of the electronic Hamiltonian. In this paper, we report an extension of this method to the calculation of excited state core photoionization cross-sections. We demonstrate that, at the ADC(2)x level of theory, ground state X-ray absorption spectra may be accurately reproduced, validating the method. Significantly, the calculated X-ray absorption spectra of the excited states are found to be sensitive to both geometric distortions (structural dynamics) and the electronic character (electronic dynamics) of the initial state, suggesting that core excitation spectroscopies will be useful probes of excited state non-adiabatic dynamics. We anticipate that the method presented here can be combined with ab initio molecular dynamics calculations to simulate the time-resolved X-ray spectroscopy of excited state molecular wavepacket dynamics.

  15. Eumelanin broadband absorption develops from aggregation-modulated chromophore interactions under structural and redox control

    Science.gov (United States)

    Micillo, Raffaella; Panzella, Lucia; Iacomino, Mariagrazia; Prampolini, Giacomo; Cacelli, Ivo; Ferretti, Alessandro; Crescenzi, Orlando; Koike, Kenzo; Napolitano, Alessandra; d’Ischia, Marco

    2017-01-01

    Eumelanins, the chief photoprotective pigments in man and mammals, owe their black color to an unusual broadband absorption spectrum whose origin is still a conundrum. Excitonic effects from the interplay of geometric order and disorder in 5,6-dihydroxyindole (DHI)-based oligomeric/polymeric structures play a central role, however the contributions of structural (scaffold-controlled) and redox (π-electron-controlled) disorder have remained uncharted. Herein, we report an integrated experimental-theoretical entry to eumelanin chromophore dynamics based on poly(vinyl alcohol)-controlled polymerization of a large set of 5,6-dihydroxyindoles and related dimers. The results a) uncover the impact of the structural scaffold on eumelanin optical properties, disproving the widespread assumption of a universal monotonic chromophore; b) delineate eumelanin chromophore buildup as a three-step dynamic process involving the rapid generation of oxidized oligomers, termed melanochromes (phase I), followed by a slow oxidant-independent band broadening (phase II) leading eventually to scattering (phase III); c) point to a slow reorganization-stabilization of melanochromes via intermolecular redox interactions as the main determinant of visible broadband absorption. PMID:28150707

  16. Large Scale Structure in Absorption up to z~0.4

    Science.gov (United States)

    Tejos, Nicolas

    2012-10-01

    We propose to observe and characterize IGM absorption systems associated with Large Scale Structure {LSS} in a statistical manner up to redshift 0.4. For this purpose, we have used a recently published cluster catalog {GMBCG; Hao et al., 2010} to identify massive nodes in the 'cosmic web'. Then, we used cluster pairs with small separations {Prochaska et al., 2011; Tumlinson et al., 2011}. Our findings will test our understanding of galaxy formation and the importance of AGN/supernova feedbacks by comparing them with state-of-the-art hydrodynamical simulations.

  17. Absorption properties of a driven Doppler-broadened ladder system with hyperfine structure

    Institute of Scientific and Technical Information of China (English)

    吴金辉; 高锦岳

    2002-01-01

    We have studied the absorption spectrum of a Doppler-broadened ladder system, where the highest level is coupled into two middle hyperfine sublevels by a strong coherent field. We find that, when the system is considered as homoge- neous, either two or three spectral components are observed, depending on the detuning of the coherent field. But when the velocity distribution of atoms is considered, we can always observe one electromagnetically induced transparency (EIT) window with high dispersion. So the atomic hyperfine structure cannot be an impediment for obtaining EIT.

  18. Absorption and eigenmode calculation for one-dimensional periodic metallic structures using the hydrodynamic approximation

    DEFF Research Database (Denmark)

    Yanai, Avner; Mortensen, N. Asger; Levy, Uriel

    2013-01-01

    We develop a modal method that solves Maxwell's equations in the presence of the linearized hydrodynamic correction. Using this approach, it is now possible to calculate the full diffraction for structures with a period of the order of the plasma wavelength, including not only the transverse......, an examination of the propagation constants of these modes reveals that the absorption peaks and dips are directly related to the direction of phase propagation of the longitudinal modes. Furthermore, we formulate a variant of the plane wave expansion method, and use it to calculate the dispersion diagram...

  19. GaAs and AlGaAs APDs with GaSb absorption regions in a separate absorption and multiplication structure using a hetero-lattice interface

    Science.gov (United States)

    Marshall, A. R. J.; Craig, A. P.; Reyner, C. J.; Huffaker, D. L.

    2015-05-01

    Interfacial misfit (IMF) arrays were used to create two APD structures, allowing GaSb absorption layers to be combined with wide-gap multiplication regions, grown using GaAs and Al0.8Ga0.2As, respectively. The GaAs APD represents a proof-of-principle, which is developed in the Al0.8Ga0.2As APD to achieve reduced dark currents, of 5.07 μA cm-2 at 90% of the breakdown voltage, and values for effective k = β/α below 0.2. A random-path-length (RPL) simulation was used to model the excess noise in both structures, taking into account the effects of dead space. It is envisaged that the GaSb absorption regions could be replaced with other materials from the 6.1 Å family, allowing for long-wavelength APDs with reduced dark currents and excess noise.

  20. The local structure of transition metal doped semiconducting boron carbides

    Energy Technology Data Exchange (ETDEWEB)

    Liu Jing; Dowben, P A [Department of Physics and Astronomy and the Nebraska Center for Materials and Nanoscience, Behlen Laboratory of Physics, University of Nebraska-Lincoln, PO Box 880111, Lincoln, NE 68588-0111 (United States); Luo Guangfu; Mei Waining [Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182-0266 (United States); Kizilkaya, Orhan [J. Bennett Johnston Sr. Center for Advanced Microstructures and Devices, Louisiana State University, 6980 Jefferson Hwy., Baton Rouge LA 70806 (United States); Shepherd, Eric D; Brand, J I [College of Engineering, and the Nebraska Center for Materials and Nanoscience, N209 Walter Scott Engineering Center, 17th and Vine Streets, University of Nebraska-Lincoln, Lincoln, NE 68588-0511 (United States)

    2010-03-03

    Transition metal doped boron carbides produced by plasma enhanced chemical vapour deposition of orthocarborane (closo-1,2-C{sub 2}B{sub 10}H{sub 12}) and 3d metal metallocenes were investigated by performing K-edge extended x-ray absorption fine structure and x-ray absorption near edge structure measurements. The 3d transition metal atom occupies one of the icosahedral boron or carbon atomic sites within the icosahedral cage. Good agreement was obtained between experiment and models for Mn, Fe and Co doping, based on the model structures of two adjoined vertex sharing carborane cages, each containing a transition metal. The local spin configurations of all the 3d transition metal doped boron carbides, Ti through Cu, are compared using cluster and/or icosahedral chain calculations, where the latter have periodic boundary conditions.

  1. EVALUATION OF THE STRUCTURAL FUNDS ABSORPTION RATE BY MEANS OF THE HERMIN MODEL

    Directory of Open Access Journals (Sweden)

    Opritescu Elena Madalina

    2012-07-01

    Full Text Available The main objective of this article is to highlight the main method that could quantify the impact of the structural funds on the Gross Domestic Product. I also presented the regional disparities situation and the European funds absorption rate. The HERMIN model has been designed considering the evolution of macro-variables throughout transition and pre-accession process, as well as out of the need to analyze the gradual alignment of Romania’s economic policies to those of EU. The fact that, initially, the HERMIN model was designed for the European Union’s less developed economies represented the cornerstone in choosing it, as it was the case for Romania, too. However, the quantitative evaluation must always be accompanied by a qualitative evaluation, in order to comprise factors which cannot be measured by the econometrical modeling. For this purpose, when the results of econometrical model based evaluation are used, it is important to be aware of the fact that models simplify reality, no matter the impressive mathematical calculations they employ. Also, we must not omit the fact that Romania’s major development needs and the current economic context imperatively demand a high as possible level of structural funds absorption, as well as their efficient use, meant to generate a significant impact at a national, regional and local level. One of the main instruments employed to sustain economic growth, while also reducing disparities between regions is represented by the structural funds. These funds, consisting in financial contributions of the member states, according to their level of development, are redistributed in compliance with an extremely complex regulating and procedural frame, to those EU states of regions which are fallen behind from a social and economical development perspective Nevertheless, when absorption capacity of a member state is evaluated, the used percentage from the allocated funds is not the only

  2. Absorption spectrum, mass spectrometric properties, and electronic structure of 1,2-benzoquinone.

    Science.gov (United States)

    Albarran, Guadalupe; Boggess, William; Rassolov, Vitaly; Schuler, Robert H

    2010-07-22

    Absorption spectrophotometric and mass spectrometric properties of 1,2-benzoquinone, prepared in aqueous solution by the hexachloroiridate(IV) oxidation of catechol and isolated by HPLC, are reported. Its absorption spectrum has a broad moderately intense band in the near UV with an extinction coefficient of 1370 M(-1)cm(-1) at its 389 nm maximum. The oscillator strength of this band contrasts with those of the order-of-magnitude stronger approximately 250 nm bands of most 1,4-benzoquinones. Gaussian analysis of its absorption spectrum indicates that it also has modestly intense higher energy bands in the 250-320 nm region. In atmospheric pressure mass spectrometric studies 1,2-benzoquinone exhibits very strong positive and negative mass 109 signals that result from the addition of protons and hydride ions in APCI and ESI ion sources. It is suggested that the hydride adduct is formed as the result of the highly polar character of ortho-quinone. On energetic collision the hydride adduct loses an H atom to produce the 1,2-benzosemiquinone radical anion. The present studies also show that atmospheric pressure mass spectral patterns observed for catechol are dominated by signals of 1,2-benzoquinone resulting from oxidation of catechol in the ion sources. Computational studies of the electronic structures of 1,2-benzoquinone, its proton and hydride ion adducts, and 1,2-benzosemiquinone radical anion are reported. These computational studies show that the structures of the proton and hydride adducts are similar and indicate that the hydride adduct is the proton adduct of a doubly negatively charged 1,2-benzoquinone. The contrast between the properties of 1,2- and 1,4-benzoquinone provides the basis for considerations on the effects of conjugation in aromatic systems.

  3. Investigation on the temperature-dependence of absorption properties of solar cells with micro-structured surfaces

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The temperature of a solar cell will increase when it is exposed to the sunlight,which results in variations of optical parameters and thermal expansion coefficient of the cell,thus affecting its spectral absorption feature.This paper is aimed to investigate the effects of temperature on the absorption property of solar cells with micro-structured surfaces.By taking hemispherical, cylindrical and spherical surfaces as models,numerical computation is conducted to obtain spectral distribution of absorptance of such surfaces with different structural parameters by means of the finite difference time domain(FDTD)method.Furthermore,the effects of material properties and structural period on the absorption property are also investigated.

  4. X-ray absorption spectroscopy investigation of structurally modified lithium niobate crystals

    Energy Technology Data Exchange (ETDEWEB)

    Vitova, Tonya

    2008-02-15

    The type and concentration of impurity centers in different valence states are crucial for tuning the photorefractive properties of doped Lithium Niobate (LN) crystals. X-ray Absorption Spectroscopy (XAS) is an appropriate tool for studying the local structure of impurity centers. XAS combined with absorption in UV/VIS/IR and High Resolution X-ray Emission Spectroscopy (HRXES) provide information about the valence state of the dopant ions in as-grown, reduced or oxidized doped LN crystals. Cu (Cu{sup 1+} and Cu{sup 2+}) and Fe (Fe{sup 2+} and Fe{sup 3+}) atoms are found in two different valence states, whereas there are indications for a third Mn valency, in addition to Mn{sup 2+} and Mn{sup 3+} in manganese-doped LN crystals. One of the charge compensation mechanisms during reduction of copper- doped LN crystals is outgassing of oxygen atoms. Cu ions in the reduced crystals have at least two different site symmetries: twofold (Cu{sup 1+}) and sixfold (Cu{sup 2+}) coordinated by O atoms. Fe and Mn atoms are coordinated by six O atoms. Cu and Fe ions are found to occupy only Li sites, whereas Mn ions are also incorporated into Li and Nb sites. The refractive index change in LN crystals irradiated with {sup 3}He{sup 2+} ions is caused by structurally disordered centers, where Nb atoms are displaced from normal crystallographic sites and Li or/and O vacancies are present. (orig.)

  5. Mass transfer performance of structured packings in a CO2 absorption tower

    Institute of Scientific and Technical Information of China (English)

    Wei Yang; Xiaodan Yu; Jianguo Mi; Wanfu Wang; Jian Chen

    2015-01-01

    This paper studies the mass transfer performance of structured packings in the absorption of CO2 from air with aqueous NaOH solution. The Eight structured packings tested are sheet metal ones with corrugations of different geometry parameters. Effective mass transfer area and overall gas phase mass transfer coefficient have been measured in an absorption column of 200 mm diameter under the conditions of gas F-factor in 0.38–1.52 Pa0.5 and aqueous NaOH solution concentration of 0.10–0.15 kmol·m−3. The effects of gas/liquid phase flow rates and packing geometry parameters are also investigated. The results show that the effective mass transfer area changes not only with packing geometry parameters and liquid load, but also with gas F-factor. A new effective mass transfer area correlation on the gas F-factor and the liquid load was proposed, which is found to fit experiment data very well.

  6. Standard Test Method for Water Absorption of Core Materials for Structural Sandwich Constructions

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2001-01-01

    1.1 This test method covers the determination of the relative amount of water absorption by various types of structural core materials when immersed or in a high relative humidity environment. This test method is intended to apply to only structural core materials; honeycomb, foam, and balsa wood. 1.2 The values stated in SI units are to be regarded as the standard. The inch-pound units given may be approximate. This standard does not purport to address all of the safety concerns, if any, associated with its use. It is the responsibility of the user of this standard to establish appropriate safety and health practices and determine the applicability of regulatory limitations prior to use.

  7. Absorption spectroscopy with sub-angstrom beams: ELS in STEM

    Science.gov (United States)

    Spence, John C. H.

    2006-03-01

    Electron-energy loss spectroscopy (EELS) performed using a modern transmission scanning electron microscope (STEM) now offers sub-nanometre spatial resolution and an energy resolution down to 200 meV or less, in favourable cases. The absorption spectra, which probe empty states, cover the soft x-ray region and may be obtained under conditions of well-defined momentum transfer (angle-resolved), providing a double projection onto crystallographic site and symmetry within the density of states. By combining the very high brightness of field-emission electron sources (brighter than a synchrotron) with the high cross-section of electron scattering, together with parallel detection (not possible with scanning x-ray absorption spectroscopy), a form of spectroscopy ideally suited to the study of nanostructures, interfacial states and defects in materials is obtained with uniquely high spatial resolution. We review the basic theory, the relationship of EELS to optical properties and the dielectric response function, the removal of multiple scattering artefacts and channelling effects. We consider applications in the light of recent developments in aberration corrector and electron monochromator design. Examples are cited of inner-shell spectra obtained from individual atoms within thin crystals, of the detection of interfacial electronic states in semiconductors, of inner-shell near edge structure mapped with sub-nanometre spatial resolution in glasses and of spectra obtained from individual carbon nanotubes, amongst many others.

  8. Pinolenic Acid in Structured Triacylglycerols Exhibits Superior Intestinal Lymphatic Absorption As Compared to Pinolenic Acid in Natural Pine Nut Oil.

    Science.gov (United States)

    Chung, Min-Yu; Woo, Hyunjoon; Kim, Juyeon; Kong, Daecheol; Choi, Hee-Don; Choi, In-Wook; Kim, In-Hwan; Noh, Sang K; Kim, Byung Hee

    2017-03-01

    The positional distribution pattern of fatty acids (FAs) in the triacylglycerols (TAGs) affects intestinal absorption of these FAs. The aim of this study was to compare lymphatic absorption of pinolenic acid (PLA) present in structured pinolenic TAG (SPT) where PLA was evenly distributed on the glycerol backbone, with absorption of pine nut oil (PNO) where PLA was predominantly positioned at the sn-3 position. SPT was prepared via the nonspecific lipase-catalyzed esterification of glycerol with free FA obtained from PNO. Lymphatic absorption of PLA from PNO and from SPT was compared in a rat model of lymphatic cannulation. Significantly (P PNO (26.2 ± 0.6% dose), thereby indicating that PLA present in SPT has a greater capacity for lymphatic absorption than PLA from PNO.

  9. Structure-induced resonant tail-state regime absorption in polymer: fullerene bulk-heterojunction solar cells

    Science.gov (United States)

    Pfadler, Thomas; Kiel, Thomas; Stärk, Martin; Werra, Julia F. M.; Matyssek, Christian; Sommer, Daniel; Boneberg, Johannes; Busch, Kurt; Weickert, Jonas; Schmidt-Mende, Lukas

    2016-05-01

    In this work, we present resonant tail-state regime absorption enhanced organic photovoltaics. We combine periodically structured TiO2 bottom electrodes with P3HT-PCBM bulk-heterojunction solar cells in an inverted device configuration. The wavelength-scale patterns are transferred to the electron-selective bottom electrodes via direct laser interference patterning, a fast method compatible with roll-to-roll processing. Spectroscopic and optoelectronic device measurements suggest polarization-dependent absorption enhancement along with photocurrent generation unambiguously originating from the population of tail states. We discuss the effects underlying these absorption patterns with the help of electromagnetic simulations using the discontinuous Galerkin time domain method. For this, we focus on the total absorption spectra along with spatially resolved power loss densities. Our simulations stress the tunability of the absorption resonances towards arbitrary wavelength regions.

  10. Quick scanning monochromator for millisecond in situ and in operando X-ray absorption spectroscopy

    Science.gov (United States)

    Müller, O.; Lützenkirchen-Hecht, D.; Frahm, R.

    2015-09-01

    The design and capabilities of a novel Quick scanning Extended X-ray Absorption Fine Structure (QEXAFS) monochromator are presented. The oscillatory movement of the crystal stage is realized by means of a unique open-loop driving scheme operating a direct drive torque motor. The entire drive mechanics are installed inside of a goniometer located on the atmospheric side of the vacuum chamber. This design allows remote adjustment of the oscillation frequency and spectral range, giving complete control of QEXAFS measurements. It also features a real step-scanning mode, which operates without a control loop to prevent induced vibrations. Equipped with Si(111) and Si(311) crystals on a single stage, it facilitates an energy range from 4.0 keV to 43 keV. Extended X-ray absorption fine structure spectra up to k = 14.4 Å-1 have been acquired within 17 ms and X-ray absorption near edge structure spectra covering more than 200 eV within 10 ms. The achieved data quality is excellent as shown by the presented measurements.

  11. The amorphous Zn biomineralization at Naracauli stream, Sardinia: electron microscopy and X-ray absorption spectroscopy.

    Science.gov (United States)

    Medas, D; Lattanzi, P; Podda, F; Meneghini, C; Trapananti, A; Sprocati, A; Casu, M A; Musu, E; De Giudici, G

    2014-01-01

    An amorphous Zn biomineralization ("white mud"), occurring at Naracauli stream, Sardinia, in association with cyanobacteria Leptolyngbya frigida and diatoms, was investigated by electron microscopy and X-ray absorption spectroscopy. Preliminary diffraction analysis shows that the precipitate sampled on Naracauli stream bed is mainly amorphous, with some peaks ascribable to quartz and phyllosilicates, plus few minor unattributed peaks. Scanning electron microscopy analysis shows that the white mud, precipitated in association with a seasonal biofilm, is made of sheaths rich in Zn, Si, and O, plus filaments likely made of organic matter. Transmission electron microscopy analysis shows that the sheaths are made of smaller units having a size in the range between 100 and 200 nm. X-ray absorption near-edge structure and extended X-ray absorption fine structure data collected at the Zn K-edge indicate that the biomineral has a local structure similar to hemimorphite, a zinc sorosilicate. The differences of this biomineral with respect to the hydrozincite biomineralization documented about 3 km upstream in the same Naracauli stream may be related to either variations in the physicochemical parameters and/or different metabolic behavior of the involved biota.

  12. RE L(3) x-ray absorption study of REO(1-x)F(x)FeAs (RE = La, Pr, Nd, Sm) oxypnictides.

    Science.gov (United States)

    Joseph, B; Iadecola, A; Fratini, M; Bianconi, A; Marcelli, A; Saini, N L

    2009-10-28

    Rare earth L(3)-edge x-ray absorption near-edge structure (XANES) spectroscopy has been used to study REOFeAs (RE = La, Pr, Nd, Sm) oxypnictides. The Nd L(3) XANES due to the [Formula: see text] transition shows a substantial change in both white line (WL) spectral weight and the higher energy multiple scattering resonances with the partial substitution of O by F. A systematic change in the XANES features is seen due to varying lattice parameters with ionic radius of the rare earth. On the other hand, we hardly see any change across the structural phase transition. The results provide timely information on the local atomic correlations showing the importance of the local structural chemistry of the REO spacer layer and interlayer coupling in the competing superconductivity and itinerant striped magnetic phase of the oxypnictides.

  13. Dynamical tuning between nearly perfect reflection, absorption, and transmission of light via graphene/dielectric structures

    CERN Document Server

    Linder, Jacob

    2016-01-01

    Exerting well-defined control over the reflection $(R)$, absorption $(A)$, and transmission $(T)$ of electromagnetic waves is a key objective in quantum optics. To this end, one often utilizes hybrid structures comprised of elements with different optical properties in order to achieve features such as high $R$ or high $A$ for incident light. A desirable goal would be the possibility to tune between all three regimes of nearly perfect reflection, absorption, and transmission within the same device, thus swapping between the cases $R\\to 1$, $A\\to1$, and $T\\to1$ dynamically. We here show that a dielectric interfaced with a graphene layer on each side allows for precisely this: by tuning only the Fermi level of graphene, all three regimes can be reached in the THz regime and below. Moreover, we show that the inclusion of cylindrical defects in the system offers a different type of control of the scattering of electromagnetic waves by means of the graphene layers.

  14. Crystal and electronic structure study of Mn doped wurtzite ZnO nanoparticles

    Directory of Open Access Journals (Sweden)

    O.M. Ozkendir

    2016-08-01

    Full Text Available The change in the crystal and electronic structure properties of wurtzite ZnO nanoparticles was studied according to Mn doping in the powder samples. The investigations were conducted by X-ray Absorption Fine Structure Spectroscopy (XAFS technique for the samples prepared with different heating and doping processes. Electronic analysis was carried out by the collected data from the X-ray Absorption Near-Edge Structure Spectroscopy (XANES measurements. Additional crystal structure properties were studied by Extended-XAFS (EXAFS analysis. Longer heating periods for the undoped wurtzite ZnO samples were determined to own stable crystal geometries. However, for some doped samples, the distortions in the crystal were observed as a result of the low doping amounts of Mn which was treated as an impurity. Besides, the changes in oxygen locations were determined to create defects and distortions in the samples.

  15. Crystal and electronic structure study of Mn doped wurtzite ZnO nanoparticles

    Institute of Scientific and Technical Information of China (English)

    O.M. Ozkendir; S. Yildirimcan; A. Yuzer; K. Ocakoglu

    2016-01-01

    The change in the crystal and electronic structure properties of wurtzite ZnO nanoparticles was studied according to Mn doping in the powder samples. The investigations were conducted by X-ray Absorption Fine Structure Spectroscopy (XAFS) technique for the samples prepared with different heating and doping processes. Electronic analysis was carried out by the collected data from the X-ray Absorption Near-Edge Structure Spectroscopy (XANES) measurements. Additional crystal structure properties were studied by Extended-XAFS (EXAFS) analysis. Longer heating periods for the undoped wurtzite ZnO samples were determined to own stable crystal geometries. However, for some doped samples, the distortions in the crystal were observed as a result of the low doping amounts of Mn which was treated as an impurity. Besides, the changes in oxygen locations were determined to create defects and distor-tions in the samples.

  16. Atomic Structure of Pt3Ni Nanoframe Electrocatalysts by in Situ X-ray Absorption Spectroscopy.

    Science.gov (United States)

    Becknell, Nigel; Kang, Yijin; Chen, Chen; Resasco, Joaquin; Kornienko, Nikolay; Guo, Jinghua; Markovic, Nenad M; Somorjai, Gabor A; Stamenkovic, Vojislav R; Yang, Peidong

    2015-12-23

    Understanding the atomic structure of a catalyst is crucial to exposing the source of its performance characteristics. It is highly unlikely that a catalyst remains the same under reaction conditions when compared to as-synthesized. Hence, the ideal experiment to study the catalyst structure should be performed in situ. Here, we use X-ray absorption spectroscopy (XAS) as an in situ technique to study Pt3Ni nanoframe particles which have been proven to be an excellent electrocatalyst for the oxygen reduction reaction (ORR). The surface characteristics of the nanoframes were probed through electrochemical hydrogen underpotential deposition and carbon monoxide electrooxidation, which showed that nanoframe surfaces with different structure exhibit varying levels of binding strength to adsorbate molecules. It is well-known that Pt-skin formation on Pt-Ni catalysts will enhance ORR activity by weakening the binding energy between the surface and adsorbates. Ex situ and in situ XAS results reveal that nanoframes which bind adsorbates more strongly have a rougher Pt surface caused by insufficient segregation of Pt to the surface and consequent Ni dissolution. In contrast, nanoframes which exhibit extremely high ORR activity simultaneously demonstrate more significant segregation of Pt over Ni-rich subsurface layers, allowing better formation of the critical Pt-skin. This work demonstrates that the high ORR activity of the Pt3Ni hollow nanoframes depends on successful formation of the Pt-skin surface structure.

  17. Enhanced microwave absorption properties and mechanism of core/shell structured magnetic nanoparticles/carbon-based nanohybrids

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Xiaosi, E-mail: sci.xsqi@gzu.edu.cn [Physics Department, Guizhou University, Guiyang 550025 (China); Nanjing National Laboratory of Microstructures and Jiangsu Provincial Laboratory for NanoTechnology, Nanjing University, Nanjing 210093 (China); Hu, Qi; Xu, Jianle; Xie, Ren; Bai, Zhongchen; Jiang, Yang; Qin, Shuijie [Physics Department, Guizhou University, Guiyang 550025 (China); Zhong, Wei, E-mail: wzhong@nju.edu.cn [Nanjing National Laboratory of Microstructures and Jiangsu Provincial Laboratory for NanoTechnology, Nanjing University, Nanjing 210093 (China); Du, Youwei [Nanjing National Laboratory of Microstructures and Jiangsu Provincial Laboratory for NanoTechnology, Nanjing University, Nanjing 210093 (China)

    2016-09-15

    Graphical abstract: In the article, core/shell Fe{sub 3}O{sub 4}/C, Fe/helical carbon nanotubes were synthesized selectively. The results indicated that the optimum reflection loss (RL) could reach −47.1 dB at 17.39 GHz with a matching thickness of 1.39 mm. The absorption bandwidth with the RL below −20 dB was up to 11.59 GHz. Moreover, based on the obtained results, the possibly enhanced microwave absorption mechanisms were also discussed in detail. - Highlights: • An efficient scheme was designed to synthesize core/shell magnetic nanoparticles/carbon-based hybrids. • By controlling the temperature, different categories of core/shell nanohybrids were synthesized. • The obtained Fe/CNT hybrid exhibits enhanced microwave absorption property. • Enhanced microwave absorbing mechanism was discussed in detail. - Abstract: An efficient scheme was designed to selectively synthesize different categories of core/shell structured magnetic nanoparticles/carbon-based nanohybrids such as Fe{sub 3}O{sub 4}/C and Fe/helical carbon nanotubes (HCNTs) through the decomposition of acetylene directly over Fe{sub 2}O{sub 3} nanotubes by controlling the pyrolysis temperature. The measured electromagnetic parameters indicated that the Fe/HCNT nanohybrids exhibited enhanced microwave absorption properties, which may be related to their special structures. The optimum reflection loss (RL) could reach −47.1 dB at 17.39 GHz with a matching thickness of 1.39 mm. The absorption bandwidth with the RL values below −20 dB was up to 11.59 GHz. Moreover, based on the obtained results, the possible enhanced EM absorption mechanisms were also discussed in detail. The results show excellent microwave absorption materials that are lightweight, have strong absorption and a wide absorption frequency band may be realized in these nanohybrids.

  18. Resonant terahertz absorption by plasmons in grating-gate GaN HEMT structures

    Science.gov (United States)

    Muravjov, A. V.; Veksler, D. B.; Hu, X.; Gaska, R.; Pala, N.; Saxena, H.; Peale, R. E.; Shur, M. S.

    2009-05-01

    Pronounced resonant absorption and frequency dispersion associated with an excitation of collective 2D plasmons have been observed in terahertz (0.5-4THz) transmission spectra of grating-gate 2D electron gas AlGaN/GaN HEMT (high electron mobility transistor) structures at cryogenic temperatures. The resonance frequencies correspond to plasmons with wavevectors equal to the reciprocal-lattice vectors of the metal grating, which serves both as a gate electrode for the HEMT and a coupler between plasmons and incident terahertz radiation. The resonances are tunable by changing the applied gate voltage, which controls 2D electron gas concentration in the channel. The effect can be used for resonant detection of terahertz radiation and for "on-chip" terahertz spectroscopy.

  19. Compressive behavior and energy absorption of metal porous polymer composite with interpenetrating network structure

    Institute of Scientific and Technical Information of China (English)

    LIU Yu; GONG Xiao-lu

    2006-01-01

    Interpenetrating phase composites (IPCs) are a new class of composite materials with improved combinations of mechanical and physical properties. This study was performed on a new type of IPC called metal porous polymer composite (MPPC) with an interpenetrating network structure. Aluminum-polypropylene (Al-PE) and Aluminum-epoxy resin (Al-Ep) composites were produced by infiltrating the polymer in the aluminum foam. The composite microstructures were characterized using SEM observation. The compressive behavior and energy absorption characteristics of MPPC were investigated and compared with the aluminum foams. The compressive modulus of composite was compared with the VOIGT-REUSS bounds and HASHIN-SHTRIKMAN (H-S) bounds models. The experimental modulus of compressive tests falls well within the theoretical models.

  20. Characteristic Functions Describing the Power Absorption Response of Periodic Structures to Partially Coherent Fields

    CERN Document Server

    Craeye, Christophe; Thomas, Christopher N

    2014-01-01

    Many new types of sensing or imaging surfaces are based on periodic thin films. It is explained how the response of those surfaces to partially coherent fields can be fully characterized by a set of functions in the wavenumber spectrum domain. The theory is developed here for the case of 2D absorbers with TE illumination and arbitrary material properties in the plane of the problem, except for the resistivity which is assumed isotropic. Sum and difference coordinates in both spatial and spectral domains are conveniently used to represent the characteristic functions, which are specialized here to the case of periodic structures. Those functions can be either computed or obtained experimentally. Simulations rely on solvers based on periodic-boundary conditions, while experiments correspond to Energy Absorption Interferometry (EAI), already described in the literature. We derive rules for the convergence of the representation versus the number of characteristic functions used, as well as for the sampling to be ...

  1. Excited electronic structure of methylcyanoacetylene probed by VUV Fourier-transform absorption spectroscopy

    Science.gov (United States)

    Lamarre, N.; Gans, B.; Vieira Mendes, L. A.; Gronowski, M.; Guillemin, J.-C.; De Oliveira, N.; Douin, S.; Chevalier, M.; Crépin, C.; Kołos, R.; Boyé-Péronne, S.

    2016-10-01

    High resolution photoabsorption spectrum of gas-phase methylcyanoacetylene (CH3C3 N) has been recorded from 44 500 to 130 000 cm-1 at room temperature with a vacuum ultraviolet Fourier-transform spectrometer on the DESIRS synchrotron beamline (SOLEIL). The absolute photoabsorption cross section in this range is reported for the first time. Valence shell transitions and Rydberg series converging to the ground state X˜+2E of the cation as well as series converging to electronically excited states (A˜+A21 and C˜+) are observed and assigned. Time-dependent density-functional-theory calculations have been performed to support the assignment of the experimental spectrum in the low energy range. A tentative scaling of the previously measured CH3C3N+ ion yield by Lamarre et al. [17] is proposed, based on the comparison of the absorption data above the first ionization potential with the observed autoionization structures.

  2. The coefficient of bond thermal expansion measured by extended x-ray absorption fine structure.

    Science.gov (United States)

    Fornasini, P; Grisenti, R

    2014-10-28

    The bond thermal expansion is in principle different from the lattice expansion and can be measured by correlation sensitive probes such as extended x-ray absorption fine structure (EXAFS) and diffuse scattering. The temperature dependence of the coefficient α(bond)(T) of bond thermal expansion has been obtained from EXAFS for CdTe and for Cu. A coefficient α(tens)(T) of negative expansion due to tension effects has been calculated from the comparison of bond and lattice expansions. Negative lattice expansion is present in temperature intervals where α(bond) prevails over α(tens); this real-space approach is complementary but not equivalent to the Grüneisen theory. The relevance of taking into account the asymmetry of the nearest-neighbours distribution of distances in order to get reliable bond expansion values and the physical meaning of the third cumulant are thoroughly discussed.

  3. Possible evidence for a variable fine structure constant from QSO absorption lines systematic errors

    CERN Document Server

    Murphy, M T; Flambaum, V V; Churchill, C W; Prochaska, J X

    2001-01-01

    Comparison of quasar absorption spectra with laboratory spectra allow us to probe possible variations in the fundamental constants over cosmological time-scales. In a companion paper we present an analysis of Keck/HIRES spectra and report possible evidence suggesting that the fine structure constant, alpha, may have been smaller in the past: da/a = (-0.72 +/- 0.18) * 10^{-5} over the redshift range 0.5 < z < 3.5. In this paper we describe a comprehensive investigation into possible systematic effects. Most of these do not significantly influence our results. When we correct for those which do produce a significant systematic effect in the data, the deviation of da/a from zero becomes more significant. We are lead increasingly to the interpretation that alpha was slightly smaller in the past.

  4. Extended x-ray absorption fine structure studies of the atomic structure of nanoparticles in different metallic matrices.

    Science.gov (United States)

    Baker, S H; Roy, M; Gurman, S J; Binns, C

    2009-05-06

    It has been appreciated for some time that the novel properties of particles in the size range 1-10 nm are potentially exploitable in a range of applications. In order to ultimately produce commercial devices containing nanosized particles, it is necessary to develop controllable means of incorporating them into macroscopic samples. One way of doing this is to embed the nanoparticles in a matrix of a different material, by co-deposition for example, to form a nanocomposite film. The atomic structure of the embedded particles can be strongly influenced by the matrix. Since some of the key properties of materials, including magnetism, strongly depend on atomic structure, the ability to determine atomic structure in embedded nanoparticles is very important. This review focuses on nanoparticles, in particular magnetic nanoparticles, embedded in different metal matrices. Extended x-ray absorption fine structure (EXAFS) provides an excellent means of probing atomic structure in nanocomposite materials, and an overview of this technique is given. Its application in probing catalytic metal clusters is described briefly, before giving an account of the use of EXAFS in determining atomic structure in magnetic nanocomposite films. In particular, we focus on cluster-assembled films comprised of Fe and Co nanosized particles embedded in various metal matrices, and show how the crystal structure of the particles can be changed by appropriate choice of the matrix material. The work discussed here demonstrates that combining the results of structural and magnetic measurements, as well as theoretical calculations, can play a significant part in tailoring the properties of new magnetic cluster-assembled materials.

  5. Structural, thermal and optical absorption features of heavy metal oxides doped tellurite rich glasses

    Science.gov (United States)

    Kaky, Kawa M.; Lakshminarayana, G.; Baki, S. O.; Kityk, I. V.; Taufiq-Yap, Y. H.; Mahdi, M. A.

    In order to improve tellurite glass stability to be applicable for optical fiber amplifier applications, glasses with the composition of (70 - x)TeO2. (10)ZnO. (10)WO3. (5)Na2O. (5)TiO2. (x)Bi2O3 (x = 1, 2, 3, 4, and 5 mol%) have been produced and characterized using the related methods. Structural properties were investigated using X-ray diffraction (XRD) which confirms the non-crystalline structure and scanning electron microscopy (SEM) micrographs also confirm the XRD results. The energy dispersive X-ray (EDX) analysis profiles show that all the mentioned elements are present in the prepared glasses. Following the IR spectra, all the tellurium bonds such as stretching vibrations of TeO4 tbp and TeO3/TeO3+1 unit are revealed. Raman spectra confirm the presence of different functional groups, actually, it shows bands mainly in four spectral regions: R1 (65-150) cm-1, R2 (280-550) cm-1, R3 (880-950) cm-1 and R4 (916-926) cm-1 and the identified bands are assigned to respective molecular groups. The thermal study was carried out using Differential scanning calorimetry (DSC) which indicates good thermal stability of the synthesized glasses with increasing Bi concentration. From the optical absorption spectra, we evaluated cut-off edge wavelengths and found increasing cutoff wavelength with an increase in Bi2O3 concentration. In the UV-Visible region, optical band gap energy and allowed transitions were investigated using three methods; direct, indirect, and absorption spectrum fitting (ASF), and band gaps from indirect and ASF were matched.

  6. X-RAY ABSORPTION SPECTROSCOPY OF YB3+-DOPED OPTICAL FIBERS

    Energy Technology Data Exchange (ETDEWEB)

    Citron, Robert; Kropf, A.J.

    2008-01-01

    Optical fibers doped with Ytterbium-3+ have become increasingly common in fiber lasers and amplifiers. Yb-doped fibers provide the capability to produce high power and short pulses at specific wavelengths, resulting in highly effective gain media. However, little is known about the local structure, distribution, and chemical coordination of Yb3+ in the fibers. This information is necessary to improve the manufacturing process and optical qualities of the fibers. Five fibers doped with Yb3+ were studied using Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy and X-ray Absorption Near Edge Spectroscopy (XANES), in addition to Yb3+ mapping. The Yb3+ distribution in each fiber core was mapped with 2D and 1D intensity scans, which measured X-ray fluorescence over the scan areas. Two of the five fibers examined showed highly irregular Yb3+ distributions in the core center. In four of the five fibers Yb3+ was detected outside of the given fiber core dimensions, suggesting possible Yb3+ diffusion from the core, manufacturing error, or both. X-ray absorption spectroscopy (XAS) analysis has so far proven inconclusive, but did show that the fibers had differing EXAFS spectra. The Yb3+ distribution mapping proved highly useful, but additional modeling and examination of fiber preforms must be conducted to improve XAS analysis, which has been shown to have great potential for the study of similar optical fi bers.

  7. Multi-objective optimisation of a vehicle energy absorption structure based on surrogate model

    Institute of Scientific and Technical Information of China (English)

    谢素超; 周辉

    2014-01-01

    In order to optimize the crashworthy characteristic of energy-absorbing structures, the surrogate models of specific energy absorption (SEA) and ratio of SEA to initial peak force (REAF) with respect to the design parameters were respectively constructed based on surrogate model optimization methods (polynomial response surface method (PRSM) and Kriging method (KM)). Firstly, the sample data were prepared through the design of experiment (DOE). Then, the test data models were set up based on the theory of surrogate model, and the data samples were trained to obtain the response relationship between the SEA & REAF and design parameters. At last, the structure optimal parameters were obtained by visual analysis and genetic algorithm (GA). The results indicate that the KM, where the local interpolation method is used in Gauss correlation function, has the highest fitting accuracy and the structure optimal parameters are obtained as: the SEA of 29.8558 kJ/kg (corresponding toa=70 mm andt= 3.5 mm) and REAF of 0.2896 (corresponding toa=70 mm andt=1.9615 mm). The basis function of the quartic PRSM with higher order than that of the quadratic PRSM, and the mutual influence of the design variables are considered, so the fitting accuracy of the quartic PRSM is higher than that of the quadratic PRSM.

  8. Characterization of the Electronic Structure of Silicon Nanoparticles Using X-ray Absorption and Emission

    Energy Technology Data Exchange (ETDEWEB)

    Vaverka, April Susan Montoya [Univ.of California, Davis, CA (United States)

    2008-01-01

    Resolving open questions regarding transport in nanostructures can have a huge impact on a broad range of future technologies such as light harvesting for energy. Silicon has potential to be used in many of these applications. Understanding how the band edges of nanostructures move as a function of size, surface termination and assembly is of fundamental importance in understanding the transport properties of these materials. In this thesis work I have investigated the change in the electronic structure of silicon nanoparticle assemblies as the surface termination is changed. Nanoparticles are synthesized using a thermal evaporation technique and sizes are determined using atomic force microscopy (AFM). By passivating the particles with molecules containing alcohol groups we are able to modify the size dependent band edge shifts. Both the valence and conduction bands are measured using synchrotron based x-ray absorption spectroscopy (XAS) and soft x-ray fluorescence (SXF) techniques. Particles synthesized via recrystallization of amorphous silicon/SiO2 multilayers of thicknesses below 10 nm are also investigated using the synchrotron techniques. These samples also show quantum confinement effects but the electronic structure is different from those synthesized via evaporation methods. The total bandgap is determined for all samples measured. The origins of these differences in the electronic structures are discussed.

  9. Effect of Internal Heat Recovery in Ammonia-Water Absorption Cooling Cycles: Exergy and Structural Analysis

    Directory of Open Access Journals (Sweden)

    Miquel Nogués

    2009-03-01

    Full Text Available First and second law analysis have been conducted for three low temperature driven ammonia-water absorption cooling cycles with increasing internal heat recovery. Based on the results of exergy analysis the structural analysis has been achieved. The obtained Coefficients of Structural Bonds (CSB consider how the irreversibility of the whole cycle is affected by a change in the irreversibility related to an efficiency improvement of a single component. Trends for the different configurations are similar, while quantitative differences among the main heat exchangers are considerable. The highest values of the CSB are found for the refrigerant heat exchanger. Also the evaporator, the condenser, the generator and the absorber show values higher than unity. The lowest CSB’s are obtained in the solution heat exchanger. In general, CSB’s decrease with increasing efficiency. That means that for very efficient heat exchangers, a further improvement looks less attractive. The dephlegmator is an exception as it shows a singularity of the CSB value due to its complex interactions with the other components. Once the CSB’s are obtained for the main components, they can be used in the structural method of the thermoeconomic optimisation. This method enables us to find the optimum design of a component in a straightforward calculation.

  10. Optical absorption spectrum and electronic structure of multiferroic hexagonal YMnO3 compound

    Science.gov (United States)

    Lima, A. F.; Lalic, M. V.

    2017-02-01

    Optical absorption (OA) spectrum and electronic structure of the hexagonal YMnO3 compound have been investigated by employment of the first-principles calculations based on density functional theory. The calculations were performed upon the ferroelectric structure of the YMnO3, by testing various approximations of the exchange-correlation effects between the Mn d-electrons and considering two types of magnetic ordering of the Mn sub-lattice: (1) collinear anti-ferromagnetic order of the G-type and (2) non-collinear antiferromagnetic order that correspond to magnetic space group P63. The results demonstrate that satisfactory agreement between the theoretical and the experimental OA spectrum can be achieved only if both non-collinear anti-ferromagnetic order of the Mn spins and strong correlations between the Mn d-electrons are taken into account. The latter is found to be best described by effective Hubbard parameter Ueff = 2.55 eV. The principal features of the OA spectrum are interpreted in terms of calculated electronic structure. It is found that the most important, threshold 1.6 eV OA peak is generated by electron transitions from strongly hybridized occupied Mn d- and its neighboring in-plane O p-states to unoccupied Mn d-states. It is also concluded that the electronic gap (calculated as ∼1.1 eV) should be smaller than the optical one (∼1.6 eV).

  11. Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics.

    Science.gov (United States)

    Neville, Simon P; Averbukh, Vitali; Patchkovskii, Serguei; Ruberti, Marco; Yun, Renjie; Chergui, Majed; Stolow, Albert; Schuurman, Michael S

    2016-12-16

    The excited state non-adiabatic dynamics of polyatomic molecules, leading to the coupling of structural and electronic dynamics, is a fundamentally important yet challenging problem for both experiment and theory. Ongoing developments in ultrafast extreme vacuum ultraviolet (XUV) and soft X-ray sources present new probes of coupled electronic-structural dynamics because of their novel and desirable characteristics. As one example, inner-shell spectroscopy offers localized, atom-specific probes of evolving electronic structure and bonding (via chemical shifts). In this work, we present the first on-the-fly ultrafast X-ray time-resolved absorption spectrum simulations of excited state wavepacket dynamics: photo-excited ethylene. This was achieved by coupling the ab initio multiple spawning (AIMS) method, employing on-the-fly dynamics simulations, with high-level algebraic diagrammatic construction (ADC) X-ray absorption cross-section calculations. Using the excited state dynamics of ethylene as a test case, we assessed the ability of X-ray absorption spectroscopy to project out the electronic character of complex wavepacket dynamics, and evaluated the sensitivity of the calculated spectra to large amplitude nuclear motion. In particular, we demonstrate the pronounced sensitivity of the pre-edge region of the X-ray absorption spectrum to the electronic and structural evolution of the excited-state wavepacket. We conclude that ultrafast time-resolved X-ray absorption spectroscopy may become a powerful tool in the interrogation of excited state non-adiabatic molecular dynamics.

  12. Soft X-ray induced damage in PVA-based membranes in water environment monitored by X-ray absorption spectroscopy

    Science.gov (United States)

    Tzvetkov, George; Späth, Andreas; Fink, Rainer H.

    2014-10-01

    The effect of synchrotron X-ray flux in a soft X-ray scanning-transmission microspectroscope (STXM) instrument on the chemical structure of air-filled poly(vinyl alcohol) (PVA) based microbubbles and their stabilizing shell has been examined. Prolonged soft X-ray illumination of the particles in aqueous suspension leads to the breaking of the microbubbles' protective polymer shell and substantial chemical changes. The latter were clarified via a micro-spot C K-edge near-edge X-ray absorption fine structure (NEXAFS) spectroscopy with further respect to the absorbed X-ray doses. Our results revealed a continuous degradation of the PVA network associated with formation of carbonyl- and carboxyl-containing species as well as an increased content of unsaturated bonds. The observed effects must be taken into account in studies of micro- and nanostructured polymer materials utilizing X-rays.

  13. Crystallographic origin of perpendicular magnetic anisotropy in CoPt film: polarized x-ray absorption study

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, K.K.M.; Chen, J.S.; Liu, T.; Sun, C.J.; Chow, G.M.; (NU Sinapore); (ORNL)

    2009-09-17

    Crystallographic structure, growth induced miscibility gap and strain in Ta/Co{sub 100-x}Pt{sub x} (0 {le} x {le} 43 at%)/Ru/Ta/glass films deposited at ambient temperature were investigated using polarized x-ray absorption spectroscopy to clarify the origin of observed perpendicular magnetic anisotropy (PMA) in Co{sub 72}Pt{sub 28} film. Extended x-ray absorption fine structure spectroscopy data at Co K-edge showed that Co has a similar local atomic environment and averaged interatomic distance in the in-plane and out-of-plane polarization geometries for Co{sub 72}Pt{sub 28}, ruling out the contribution of magneto-elastic anisotropy and growth induced structural anisotropy as the origin of PMA. A large PMA in Co{sub 72}Pt{sub 28} film was attributed to the preferred hexagonal close-packed stacking as observed using the x-ray absorption near-edge structure spectroscopy.

  14. Rapid fabrication of surface micro/nano structures with enhanced broadband absorption on Cu by picosecond laser.

    Science.gov (United States)

    Fan, Peixun; Zhong, Minlin; Li, Lin; Huang, Ting; Zhang, Hongjun

    2013-05-20

    A surface micro/nano structuring technique was demonstrated by utilizing a picosecond laser beam to rapidly modify the optical property of copper surfaces with a scanning speed up to tens of millimeters per second. Three kinds of surface micro/nanostructures corresponding to three levels of reflectance were produced which are obviously different from those induced by a femtosecond or nanosecond laser. Specifically, a porous coral-like structure results in over 97% absorptivity in the visible spectral region and over 90% absorptivity in average in the UV, visible, and NIR regions (250 - 2500 nm). Potential applications may include solar energy absorbers, thermal radiation sources, and radiative heat transfer devices.

  15. Use of X-ray absorption spectroscopy in the search for the best LIGO mirror coatings

    Science.gov (United States)

    McGuire, Stephen C.

    2008-03-01

    The Laser Interferometer Gravitational-wave Observatory (LIGO) seeks to improve its sensitivity for gravity-wave detection by a factor of ten during its next phase of operation, Advanced LIGO. In order to achieve this goal it is necessary to design and fabricate test mass mirrors that help minimize the noise in the interferometers and in doing so maximize gravity-wave detection capability. In this talk we will present recent results from our program of X-ray absorption spectroscopy measurements to obtain detailed chemical composition and structure of titania (TiO2)-doped tantala (Ta2O5) multilayers fabricated via ion beam sputtering on SiO2 substrates. Our investigations focus on how the microscopic features of the coatings influence their macroscopic mechanical loss properties. Our goal is to obtain correlations between chemical impurities and/or dopants and the optical absorption and mechanical loss characteristics of these multilayer coatings. To examine our samples we use synchrotron-based X-ray absorption Spectroscopy (XAS) techniques including Extended X-ray Absorption Fine Structure (EXAFS), X-ray Absorption Near Edge Structure (XANES) and X-ray Fluorescence (XRF). We present chemical and structural data obtained at the titanium K-edge and tantalum LIII-edge as well as relative elemental distribution information (Ti/Ta, Fe/Ta, and Cr/Ta) obtained via XRF. Following a brief description of the LIGO experiment, our program of research in optical materials for use in advanced versions of the interferometer will be described.

  16. Molecular characterization of brominated persistent pollutants using extended X-ray absorption fine structure (EXAFS) spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bergknut, Magnus; Skyllberg, Ulf [Swedish University of Agricultural Sciences (SLU), Department of Forest Ecology and Management, Umeaa (Sweden); Persson, Per [Umeaa University, Department of Chemistry, Umeaa (Sweden)

    2008-02-15

    X-ray absorption fine structure (EXAFS) spectroscopy spectra were collected for three brominated persistent pollutants: 6-bromo-2,4,5-trichlorophenol (BrTriClP), pentabromophenol (PentaBrP) and 3,3',5,5'-tetrabromobisphenol A (TBBA). The substances were selected to be symmetrical (BrTriClP and TBBA) or asymmetrical (PentaBrP) with respect to the atomic Br positions and to differ in the number of bromine and other halide atoms, as well as their relative positions. The asymmetrical PentaBrP was modelled with special detail as not all bromine atoms have identical coordination environments. The studied substances displayed unique EXAFS spectra, which could be used to determine the molecular structure in fair detail. We conclude that EXAFS spectroscopy is a suitable technique for molecular characterization of the comparatively complex molecules within the class of compounds of brominated organic persistent pollutants. A detailed understanding of the EXAFS spectra of the pure compounds opens up possibilities to study the interactions with soil and sediment matrices by means of EXAFS spectroscopy. (orig.)

  17. Oxygen Absorption in Free-Standing Porous Silicon: A Structural, Optical and Kinetic Analysis

    Directory of Open Access Journals (Sweden)

    Cisneros Rodolfo

    2010-01-01

    Full Text Available Abstract Porous silicon (PSi is a nanostructured material possessing a huge surface area per unit volume. In consequence, the adsorption and diffusion of oxygen in PSi are particularly important phenomena and frequently cause significant changes in its properties. In this paper, we study the thermal oxidation of p+-type free-standing PSi fabricated by anodic electrochemical etching. These free-standing samples were characterized by nitrogen adsorption, thermogravimetry, atomic force microscopy and powder X-ray diffraction. The results show a structural phase transition from crystalline silicon to a combination of cristobalite and quartz, passing through amorphous silicon and amorphous silicon-oxide structures, when the thermal oxidation temperature increases from 400 to 900 °C. Moreover, we observe some evidence of a sinterization at 400 °C and an optimal oxygen-absorption temperature about 700 °C. Finally, the UV/Visible spectrophotometry reveals a red and a blue shift of the optical transmittance spectra for samples with oxidation temperatures lower and higher than 700 °C, respectively.

  18. RESEARCH ON TRANSFER OF LIQUID WATER ABSORPTION OF KNITTED STRUCTURES FOR SOCKS DESTINATION

    Directory of Open Access Journals (Sweden)

    VLAD Dorin

    2016-05-01

    Full Text Available For to adjust the heat, body removes heat. Depending on physical effort, it gives more or less moisture. Moisture removed from the body should be taken from the skin and directed outwards through clothing. This can be due to moisture absorption ability, and because of the capillary effect. This study is a part of a very extensive work on the influence of characteristics and raw materials, knitted structure and density on comfort properties of socks. If a high level of perspiration, moisture liquid, it is important that it be removed as quickly from skin and clothing led outside. From here can evaporate into the environment. This is achieved through the capillary effect of fabrics that may effectively transport moisture. Storage capacity and moisture transfer of a textile depends on the composition and structure. In laboratory conditions, methods for assessing the behavior of textiles against moisture is applied differentially depending on the state humidity: vapor or liquid. With this method of determining the capacity of absorbing water by capillary action, samples have dimensions of 200/200 mm and at one end is immersed in water. The samples knit were made in two versions of the fineness machine.

  19. Sorption mechanisms of zinc to calcium silicate hydrate: X-ray absorption fine structure (XAFS) investigation.

    Science.gov (United States)

    Ziegler, F; Scheidegger, A M; Johnson, C A; Dähn, R; Wieland, E

    2001-04-01

    In this study, X-ray absorption fine structure (XAFS) spectroscopy has been used to further elucidate the binding mechanisms of Zn(II) to calcium silicate hydrate (C-S-H), the quantitatively most important cement mineral. Such knowledge is essential for the assessment of the longterm behavior of cement-stabilized waste materials. XAFS spectra of the Zn(II) equilibrated with C-S-H(I) for up to 28 days are best modeled by tetrahedral coordination of Zn(II) by four O atoms in the first atomic shell. Beyond the first coordination shell, data analysis of more highly concentrated samples suggests the presence of two distinct Zn distances and possibly the presence of an Si shell. On the basis of the comparison with a set of reference compounds, this coordination environment can be reasonably related to the structure of hemimorphite, a naturally occurring zinc silicate, and/or the presence of gamma-Zn(OH)2. At the lowest Zn uptake, the above fitting approach failed and data could be described best with a Zn-Si and a Zn-Ca shell. Previous work has been able to show that Zn(II) diffuses into the C-S-H(I) particles and does not form discrete precipitates, so the findings appear to confirm the incorporation of Zn(II) in the interlayer of C-S-H(I).

  20. Size- and support-dependent evolution of the oxidation state and structure by oxidation of subnanometer cobalt clusters.

    Science.gov (United States)

    Yin, Chunrong; Zheng, Fan; Lee, Sungsik; Guo, Jinghua; Wang, Wei-Cheng; Kwon, Gihan; Vajda, Viktor; Wang, Hsien-Hau; Lee, Byeongdu; DeBartolo, Janae; Seifert, Sönke; Winans, Randall E; Vajda, Stefan

    2014-09-18

    Size-selected subnanometer cobalt clusters with 4, 7, and 27 cobalt atoms supported on amorphous alumina and ultrananocrystalline diamond (UNCD) surfaces were oxidized after exposure to ambient air. Grazing incidence X-ray absorption near-edge spectroscopy (GIXANES) and near-edge X-ray absorption fine structure (NEXAFS) were used to characterize the clusters revealed a strong dependency of the oxidation state and structure of the clusters on the surface. A dominant Co(2+) phase was identified in all samples. However, XANES analysis of cobalt clusters on UNCD showed that ∼10% fraction of a Co(0) phase was identified for all three cluster sizes and about 30 and 12% fraction of a Co(3+) phase in 4, 7, and 27 atom clusters, respectively. In the alumina-supported clusters, the dominating Co(2+) component was attributed to a cobalt aluminate, indicative of a very strong binding to the support. NEXAFS showed that in addition to strong binding of the clusters to alumina, their structure to a great extent follows the tetrahedral morphology of the support. All supported clusters were found to be resistant to agglomeration when exposed to reactive gases at elevated temperatures and atmospheric pressure.

  1. Metalloprotein active site structure determination: synergy between X-ray absorption spectroscopy and X-ray crystallography.

    Science.gov (United States)

    Cotelesage, Julien J H; Pushie, M Jake; Grochulski, Pawel; Pickering, Ingrid J; George, Graham N

    2012-10-01

    Structures of metalloprotein active sites derived from X-ray crystallography frequently contain chemical anomalies such as unexpected atomic geometries or elongated bond-lengths. Such anomalies are expected from the known errors inherent in macromolecular crystallography (ca. 0.1-0.2Å) and from the lack of appropriate restraints for metal sites which are often without precedent in the small molecule structure literature. Here we review the potential of X-ray absorption spectroscopy to provide information and perspective which could aid in improving the accuracy of metalloprotein crystal structure solutions. We also review the potential problem areas in analysis of the extended X-ray absorption fine structure (EXAFS) and discuss the use of density functional theory as another possible source of geometrical restraints for crystal structure analysis of metalloprotein active sites.

  2. Intersubband transition in lattice-matched BGaN/AlN quantum well structures with high absorption coefficients.

    Science.gov (United States)

    Park, Seoung-Hwan; Ahn, Doyeol; Park, Chan-Yong

    2017-02-20

    Intersubband absorption properties of lattice-matched BGaN/AlN quantum well (QW) structures grown on AlN substrate are theoretically investigated using an effective mass theory considering the nonparabolicity of the conduction band. These results are compared with those of GaN/AlN QW structures. The intersubband absorption coefficient of the BGaN/AlN QW structure is shown to be enhanced significantly, compared to that of the conventional GaN/AlN QW structure. This can be explained by the fact that the BGaN/AlN QW structure exhibits larger intersuband dipole moment and quasi-Fermi-level separation than the GaN/AlN QW structure, due to the increase in the carrier confinement by a larger internal field. We expect that the BGaN/AlN QW structure with a high absorption coefficient can be used for telecommunication applications at 1.55 µm under the lattice-matched condition, instead of the conventional GaN/AlN QW structure with the large strain.

  3. RE L{sub 3} x-ray absorption study of REO{sub 1-x}F{sub x}FeAs (RE = La, Pr, Nd, Sm) oxypnictides

    Energy Technology Data Exchange (ETDEWEB)

    Joseph, B; Iadecola, A; Bianconi, A; Saini, N L [Dipartimento di Fisica, Universita di Roma ' La Sapienza' , Piazza le Aldo Moro 2, 00185 Roma (Italy); Fratini, M [Istituto di Fotonica e Nanotecnologie, CNR Roma (Italy); Marcelli, A [Laboratori Nazionali di Frascati, INFN, 00044 Frascati (Italy)

    2009-10-28

    Rare earth L{sub 3}-edge x-ray absorption near-edge structure (XANES) spectroscopy has been used to study REOFeAs (RE = La, Pr, Nd, Sm) oxypnictides. The Nd L{sub 3} XANES due to the 2p{sub 3/2}->5epsilond transition shows a substantial change in both white line (WL) spectral weight and the higher energy multiple scattering resonances with the partial substitution of O by F. A systematic change in the XANES features is seen due to varying lattice parameters with ionic radius of the rare earth. On the other hand, we hardly see any change across the structural phase transition. The results provide timely information on the local atomic correlations showing the importance of the local structural chemistry of the REO spacer layer and interlayer coupling in the competing superconductivity and itinerant striped magnetic phase of the oxypnictides. (fast track communication)

  4. An X-ray absorption spectroscopy study of the inversion degree in zinc ferrite nanocrystals dispersed on a highly porous silica aerogel matrix.

    Science.gov (United States)

    Carta, D; Marras, C; Loche, D; Mountjoy, G; Ahmed, S I; Corrias, A

    2013-02-07

    The structural properties of zinc ferrite nanoparticles with spinel structure dispersed in a highly porous SiO(2) aerogel matrix were compared with a bulk zinc ferrite sample. In particular, the details of the cation distribution between the octahedral (B) and tetrahedral (A) sites of the spinel structure were determined using X-ray absorption spectroscopy. The analysis of both the X-ray absorption near edge structure and the extended X-ray absorption fine structure indicates that the degree of inversion of the zinc ferrite spinel structures varies with particle size. In particular, in the bulk microcrystalline sample, Zn(2+) ions are at the tetrahedral sites and trivalent Fe(3+) ions occupy octahedral sites (normal spinel). When particle size decreases, Zn(2+) ions are transferred to octahedral sites and the degree of inversion is found to increase as the nanoparticle size decreases. This is the first time that a variation of the degree of inversion with particle size is observed in ferrite nanoparticles grown within an aerogel matrix.

  5. The Impact of EU Structural Fund Support and Problems of its Absorption

    Directory of Open Access Journals (Sweden)

    Daiva Jurevičienė

    2013-06-01

    Full Text Available Targeted allocation of EU support in Lithuania can help resolving a number of problems and achieving significant results in a variety of areas. However, rush to absorb support may lead to a little, zero or even negative impact on national economy. In addition, EU support opportunities may distort investment motivation. This paper deals with issues related to the impact of EU support and problems of its absorption. The impact of EU support on the national economy has been established in three areas: attraction of foreign direct investment state investments into capital formation, and experience of companies, which are EU support beneficiaries. The paper proposes using regression analysis in search and evaluation of relations while obtaining more information about programmes, priorities and the impact of structural support on different indicators. In addition, it focuses on ascertaining the effectiveness of governmental and company spending. Furthermore, as companies – EU support beneficiaries – are engaged in different economic activities, their experience cannot be ascertained from statistical data; consequently, findings of an expert survey are presented to demonstrate the experience acquired by business companies as well as problems they face. Limitation of research was a short period of time to evaluate (only four years of the current funding period

  6. Extended x-ray absorption fine structure investigation of annealed carbon expanded austenite

    DEFF Research Database (Denmark)

    Oddershede, Jette; Christiansen, Thomas L.; Somers, Marcel A. J.;

    2012-01-01

    Carbon expanded austenite synthesized through carburizing of austenitic stainless steel powder at 380°C was annealed at 470°C and investigated with extended X-ray absorption fine structure (EXAFS) and synchrotron powder diffraction (SPD). SPD showed that the samples consisted of carbon expanded...... austenite and Hägg carbide, Ξ-M5C2. EXAFS showed that the Cr atoms were mainly present in environments similar to the carbides Hägg Ξ-M5C2 and M23C6. The environments of the Fe and Ni atoms were concluded to be largely metallic austenite. Light optical micrograph of stainless steel AISI 316 gas......-carburized in a temperature regime around 470°C. The surface zone is converted into carbon expanded austenite; the high interstitial content of carbon dissolved in the surface results in highly favorable materials properties. In the present article the local atomic environment of (annealed) carbon expanded austenite...

  7. Chemical Structure of TiO2 Nanotube Photocatalysts Promoted by Copper and Iron

    Directory of Open Access Journals (Sweden)

    Chang-Yu Liao

    2013-01-01

    Full Text Available TiO2 nanotubes (TNTs promoted by copper (5% (Cu-TNT and iron (5% (Fe-TNT were prepared for visible-light photocatalysis. By X-ray absorption near edge structure (XANES spectroscopy, it is found that the enhanced photocatalytic degradation of methylene blue (MB on Cu-TNT and Fe-TNT is associated with the predominant surface photoactive sites A2 ((Ti=OO4. By extended X-ray absorption fine structure (EXAFS spectroscopy, the dispersed copper and iron also cause increases in the Ti–O and Ti–(O–Ti bond distances by 0.01-0.02 and 0.04-0.05 Å, respectively. The decreased Ti–O bonding energy may lead to an increase of photoexcited electron transport. The copper- or-iron promoted TNT can thus enhance photocatalytic degradation of MB under the visible-light radiation.

  8. A surface extended X-ray absorption fine structure study of tellurium adsorbed onto Si(100)

    Science.gov (United States)

    Burgess, S. R.; Cowie, B. C. C.; Wilks, S. P.; Dunstan, P. R.; Dunscombe, C. J.; Williams, R. H.

    1996-09-01

    The adsorption of tellurium on Si(100) has been studied using surface extended X-ray adsorption fine structure (SEXAFS) and X-ray standing wave spectroscopy (XSW). This particular system is of interest due to its potential applicability in the surfactant aided growth of CdHgTeCdTeSi(100) based infra-red detectors. The Te/Si(100) structure was generated by depositing a thick layer (˜ 100 Å) of CdTe onto a clean Si (2 × 1) double domain surface, and annealing the sample to 350°C. This resulted is a ˜ 1 ML Te terminated surface where the (2 × 1) reconstruction was lost in favour of a (1 × 1) symmetry. X-ray absorption of the Te L 3 edge ( E = 4341 eV), with a photon energy range of 4440-4700 eV, was probed using a total yield detection scheme. The SEXAFS results indicated that the Te atoms sat in 2-fold bridge sites directly above a fourth layer Si atom. The corresponding bond length was measured to be 2.52 ± 0.05 Å. The XSW measurements of the (400) reflection gave a coherent position of 1.63 ± 0.03 Å and a coherent fraction of 0.65. This is consistent with the breaking of the SiSi dimers and thus could be an example of the phenomena of adsorbate-induced dereconstruction of the surface. These results are compared with those of Bennet et al. who examined a similar system using soft X-ray photoemission (SXPS) and the STM study of Yoshikawa et al.

  9. Characterization of Boroaluminosilicate Glass Surface Structures by B k-edge NEXAFS

    Energy Technology Data Exchange (ETDEWEB)

    R Schaut; R Lobello; K Mueller; C Pantano

    2011-12-31

    Techniques traditionally used to characterize bulk glass structure (NMR, IR, etc.) have improved significantly, but none provide direct measurement of local atomic coordination of glass surface species. Here, we used Near-Edge X-ray Absorption Fine Structure (NEXAFS) as a direct measure of atomic structure at multicomponent glass surfaces. Focusing on the local chemical structure of boron, we address technique-related issues of calibration, quantification, and interactions of the beam with the material. We demonstrate that beam-induced adsorption and structural damage can occur within the timeframe of typical measurements. The technique is then applied to the study of various fracture surfaces where it is shown that adsorption and reaction of water with boroaluminosilicate glass surfaces induces structural changes in the local coordination of boron, favoring B{sup IV} species after reaction.

  10. Solvent dependence of the molecular order in ion-exchanged self-assembled dialkylammonium monolayers on mica studied with soft X-ray absorption.

    Science.gov (United States)

    Hähner, Georg; Zwahlen, Mathias; Caseri, Walter

    2005-11-01

    Dialkyldimethylammonium films on mica prepared via ion exchange from solution have been reported to be of high quality in terms of their density and molecular orientation. Different preparation procedures are described in the literature. The molecular order and the inclination of the alkyl chains, however, are often deduced from indirect experimental evidence such as the wettability and the film thickness. In the present study we employed near edge X-ray absorption fine structure spectroscopy (NEXAFS) to determine directly the order of the molecules adsorbed from different solvents (water, methanol, water/methanol 1:1, cyclohexanol, and chloroform). It was found that films prepared from different solvents are displaying large differences in the established surface coverage and orientation. In particular, NEXAFS disclosed that the orientation of the alkyl chains can differ significantly even when similar water contact angle values are observed.

  11. Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre

    Institute of Scientific and Technical Information of China (English)

    Kang Ling-Ling; Liu Ting-Yu; Zhang Qi-Ren; Xu Ling-Zhi; Zhang Fei-Wu

    2011-01-01

    The electronic structures of BaMgF4 crystals containing an F colour centre are studied within the framework of the fully relativistic self-consistent Direc-Slate-theory, using a numerically discrete variational (DV-Xα)method. It is concluded from the calculated results that the energy levels of the F colour centre are located in the forbidden band.The optical transition energy from the ground state to the excited state for the F colour centre is about 5.12 eV, which corresponds to the 242-nm absorption band. These calculated results can explain the origin of the absorption bands.

  12. Optimization of Integrated Electro-Absorption Modulated Laser Structures for 100 Gbit/s Ethernet Using Electromagnetic Simulation

    DEFF Research Database (Denmark)

    Johansen, Tom Keinicke; Kazmierski, Christophe; Jany, Christophe;

    2007-01-01

    In this paper three options for very-high bit rate integrated electro-absorption modulated laser (EML) structures are investigated using electromagnetic simulation. A physics based distributed equivalent circuit model taking the slowwave propagation characteristics of the modulation signal...... into account is proposed for the electro-absorption modulator (EAM)electrode arrangement. This model makes it possible to apply an EM/circuit co-simulation approach to estimate the electrical to optical transmission bandwidth for the integrated EML. It is shown that a transmission bandwidth of 70 GHz seems...

  13. Biomedical applications of X-ray absorption and vibrational spectroscopic microscopies in obtaining structural information from complex systems

    Science.gov (United States)

    Aitken, Jade B.; Carter, Elizabeth A.; Eastgate, Harold; Hackett, Mark J.; Harris, Hugh H.; Levina, Aviva; Lee, Yao-Chang; Chen, Ching-Iue; Lai, Barry; Vogt, Stefan; Lay, Peter A.

    2010-02-01

    Protein crystallography and NMR spectroscopy took decades to emerge as routine techniques in structural biology. X-ray absorption spectroscopy now has reached a similar stage of maturity for obtaining complementary local structural information around metals in metalloproteins. However, the relatively recent emergence of X-ray and vibrational spectroscopic microprobes that build on these techniques has enabled the structural information obtained from the "mature" techniques on isolated biomolecules to be translated into in situ structural information from inhomogeneous complex systems, such as whole cells and tissues.

  14. Study of the L{sub 2,3} edges of 3d transition metals by X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Akguel, G. [Physics Department, University of Cukurova, 01330 Adana (Turkey); Aksoy, F. [Physics Department, University of Cukurova, 01330 Adana (Turkey); Physics Department, University of Nigde, 51100 Nigde (Turkey); Bozduman, A.; Ozkendir, O.M. [Physics Department, University of Cukurova, 01330 Adana (Turkey); Ufuktepe, Y. [Physics Department, University of Cukurova, 01330 Adana (Turkey)], E-mail: ufuk@cu.edu.tr; Luening, J. [Universite Pierre and Marie Curie, Laboratoire de Chimie Physique-Matiere et Rayonnement 75231 Paris (France)

    2008-11-28

    In the soft X-rays energy region, near edge X-ray absorption fine structure (NEXAFS) spectra are generally recorded by monitoring yield signals of secondary particles. These secondary particles, electrons or fluorescence photons, follow from the decay of the core hole excited in the primary absorption process. In general the yield signals are, to a good approximation, proportional to the absorption coefficient. However, in several applications it would be desirable to measure the absorption coefficient quantitatively. To derive the absorption coefficient quantitatively from a yield spectrum, one needs to know the escape depth of the emitted electrons ({lambda}{sub e}) of the applied yield technique in the material of interest. Since this quantity is difficult to calculate, it is unknown for most materials. In this paper we present the first results of our systematic investigation of the total electron-yield (TEY) escape depth of the 3d transition metals (Fe, Co and Cu). In addition our results gave important information on the variation of the TEY escape depth with the filling of the 3d band.

  15. Pressure-induced changes in the structural and absorption properties of crystalline 5-nitramino-3,4-dinitropyrazole

    Indian Academy of Sciences (India)

    Dong Xiang; Qiong Wu; Zhichao Liu; Weihua Zhu; Heming Xiao

    2015-10-01

    Periodic density functional theory with dispersion correction (DFT-D) was used to study the structural, electronic, and absorption properties of crystalline 5-nitramino-3, 4-dinitropyrazole (NADNP) under hydrostatic compression of 0-140 GPa. The results indicate that the PBE-G06 is the best functional for studying NADNP. As the pressure increases, the lattice of parameters, band gap, density of states and absorption spectra change regularly except for 126 GPa, where NADNP begins to decompose and form a new bond. An analysis of the band gap and density of states indicates that NADNP becomes more and more sensitive under compression. The absorption spectra show that NADNP has relatively high optical activity with increasing pressure.

  16. Watching coherent molecular structural dynamics during photoreaction: beyond kinetic description

    CERN Document Server

    Lemke, Henrik T; Hartsock, Robert; van Driel, Tim Brandt; Chollet, Matthieu; Glownia, J M; Song, Sanghoon; Zhu, Diling; Pace, Elisabetta; Nielsen, Martin M; Benfatto, Maurizio; Gaffney, Kelly J; Collet, Eric; Cammarata, Marco

    2015-01-01

    A deep understanding of molecular photo-transformations occurring is challenging because of the complex interaction between electronic and nuclear structure. The initially excited electronic energy dissipates into electronic and structural reconfigurations often in less than a billionth of a second. Molecular dynamics induced by photoexcitation have been very successfully studied with femtosecond optical spectroscopies, but electronic and nuclear dynamics are often very difficult to disentangle. X-ray based spectroscopies can reduce the ambiguity between theoretical models and experimental data, but it is only with the recent development of bright ultrafast X-ray sources, that key information during transient molecular processes can be obtained on their intrinsic timescale. We use Free Electron Laser (FEL) based time-resolved X-ray Absorption Near Edge Structure (XANES) measurements around the Iron K-edge of a spin crossover prototypical compound. We reveal its transformation from the ligand-located electroni...

  17. Silver structure environments in ion-exchanged silicate glasses studied by X-ray absorption fine structure.

    Science.gov (United States)

    Yang, X C; Li, W J; Dubiel, M; Huang, W H; Yano, T

    2009-02-01

    X-ray absorption fine structure (XAFS) technique was used to analyze structural geometry of Ag atoms introduced into soda-lime silicate glass and soda aluminosilicate glass by ion-exchange method. The results show that Ag+ ion in soda aluminosilicate glass takes a coordination number of 1.6 with a Ag-O distance of 2.20 A when the ion-exchange ratio x is smaller than 0.47 and of 2.28 A when x is larger than 0.47. The introduced Ag+ ions are stabilized at the non-bridge oxygen (NBO) sites when x is lower than 0.47. The Na+ ions in AlO4 (O4 represents the bridging oxygen) sites are exchanged by Ag+ ions after all Na+ in NBO sites are replaced. The disorder of Ag-O coordination increases gradually with increasing x from 0.24 to 0.47 in soda aluminosilicate glass and increases dramatically when x is larger than 0.47. Ag+ ions takes a coordination number of 1.6 in the ion-exchanged soda-lime silicate glass and of 1.3 after subsequently thermal treatment with the same Ag-O distance of 2.14 A. Debye-Waller factor (DWF) of Ag-O coordination in soda aluminosilicate glass is higher than that in soda-lime silicate glass. Small Ag cluster has a reduced interatomic distance and a larger DWF. Ag nanoparticle in sample Ag-7 is in a state of tensile stress.

  18. Effect of iron oxide reductive dissolution on the transformation and immobilization of arsenic in soils: New insights from X-ray photoelectron and X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Jian-Xin [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008 (China); School of River and Ocean Engineering, Chongqing Jiaotong University, Chongqing 400074 (China); Wang, Yu-Jun, E-mail: yjwang@issas.ac.cn [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008 (China); Liu, Cun [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008 (China); Wang, Li-Hua; Yang, Ke [Synchrotron Radiation Facility, Shanghai Institute of Applied Physics, Chinese Academy of sciences, Shanghai 201204 (China); Zhou, Dong-Mei, E-mail: dmzhou@issas.ac.cn [Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008 (China); Li, Wei; Sparks, Donald L. [Environmental Soil Chemistry Group, Delaware Environmental Institute and Department of Plant and Soil Sciences, University of Delaware, Newark, DE 19717-1303 United States (United States)

    2014-08-30

    Graphical abstract: - Highlights: • Immobility and transformation of As on different Eh soils were investigated. • μ-XRF, XANES, and XPS were used to gain As distribution and speciation in soil. • Sorption capacity of As on anaerobic soil was much higher than that on oxic soil. • Fe oxides reductive dissolution is a key factor for As sorption and transformation. - Abstract: The geochemical behavior and speciation of arsenic (As) in paddy soils is strongly controlled by soil redox conditions and the sequestration by soil iron oxyhydroxides. Hence, the effects of iron oxide reductive dissolution on the adsorption, transformation and precipitation of As(III) and As(V) in soils were investigated using batch experiments and synchrotron based techniques to gain a deeper understanding at both macroscopic and microscopic scales. The results of batch sorption experiments revealed that the sorption capacity of As(V) on anoxic soil was much higher than that on control soil. Synchrotron based X-ray fluorescence (μ-XRF) mapping studies indicated that As was heterogeneously distributed and was mainly associated with iron in the soil. X-ray absorption near edge structure (XANES), micro-X-ray absorption near edge structure (μ-XANES) and X-ray photoelectron spectroscopy (XPS) analyses revealed that the primary speciation of As in the soil is As(V). These results further suggested that, when As(V) was introduced into the anoxic soil, the rapid coprecipitation of As(V) with ferric/ferrous ion prevented its reduction to As(III), and was the main mechanism controlling the immobilization of As. This research could improve the current understanding of soil As chemistry in paddy and wetland soils.

  19. Structure-Related Optical Fingerprints in the Absorption Spectra of Colloidal Quantum Dots: Random Alloy vs. Core/Shell Systems

    CERN Document Server

    Mourad, Daniel

    2016-01-01

    We argue that the experimentally easily accessible optical absorption spectrum can often be used to distinguish between a random alloy phase and a stoichiometrically equivalent core/shell realization of ensembles of monodisperse colloidal semiconductor quantum dots without the need for more advanced structural characterization tools. Our proof-of-concept is performed by conceptually straightforward exact-disorder tight-binding calculations. The underlying stochastical tight-binding scheme only parametrizes bulk band structure properties and does not employ additional free parameters to calculate the optical absorption spectrum, which is an easily accessible experimental property. The method is applied to selected realizations of type-I Cd(Se,S) and type-II (Zn,Cd)(Se,S) alloyed quantum dots with an underlying zincblende crystal structure and the corresponding core/shell counterparts.

  20. Assembling carbon fiber–graphene–carbon fiber hetero-structures into 1D–2D–1D junction fillers and patterned structures for improved microwave absorption

    Science.gov (United States)

    Li, Huimin; Liu, Lin; Li, Hai-Bing; Song, Wei-Li; Bian, Xing-Ming; Zhao, Quan-Liang; Chen, Mingji; Yuan, Xujin; Chen, Haosen; Fang, Daining

    2017-04-01

    Since carbon-based structures of various dimensions, including one-dimensional (1D) carbon nanotubes, two-dimensional (2D) graphene and three-dimensional (3D) carbon foams, have attracted significant attention as microwave absorption fillers, we present an exceptional hetero-junction filler with a 1D–2D–1D feature, achieved by manipulating 2D graphene into 1D carbon fibers in the fiber-extruding process under the electric field. The as-fabricated 1D–2D–1D structural fillers exhibited much-improved dielectric properties and promoted microwave absorption performance in their composites, which is linked to the establishment of enhanced polarization capability, the generation of increased electric loss pathway and the creation of more favorable electromagnetic energy consumption conditions. The results suggest that employing 2D graphene in the 1D–2D–1D nanostructures played the critical role in tuning the electromagnetic response ability, because of its intrinsic electric advantages and dimensional features. To broaden the effective absorption bandwidth, periodic pattern-absorbing structures were designed, which showed combined absorption advantages for various thicknesses. Our strategy for fabricating 1D–2D–1D structural fillers illuminates a universal approach for manipulating dimensions and structures in the nanotechnology.

  1. The electronic structure of homogeneous ferromagnetic (Ga, Mn)N epitaxial films

    Energy Technology Data Exchange (ETDEWEB)

    Piskorska-Hommel, E., E-mail: e.piskorska@int.pan.wroc.pl [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Institute W. Trzebiatowski, Wroclaw (Poland); Institute of Solid State Physics, University of Bremen, Bremen (Germany); Winiarski, M. J. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Institute W. Trzebiatowski, Wroclaw (Poland); Kunert, G.; Falta, J. [Institute of Solid State Physics, University of Bremen, Bremen (Germany); Demchenko, I. N. [Institute of Physic, Polish Academy of Sciences, Warsaw (Poland); Roshchupkina, O. D.; Grenzer, J. [Helmholtz-Zentrum Dresden-Rossendorf, Institute of Ion Beam Physics and Materials Research, Bautzner Landstraße 400, 01328 Dresden (Germany); Hommel, D. [Institute of Solid State Physics, University of Bremen, Bremen (Germany); Wrocław Research Center EIT+ Sp. z o.o., Wroclaw (Poland); Experimental Physics, University of Wroclaw, Wroclaw (Poland); Holý, V. [Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University in Prague, Praha (Czech Republic)

    2015-02-14

    X-ray Absorption Fine Structure (XAFS) techniques, namely, X-ray Near Edge Structure (XANES), Extended XAFS (EXAFS), and Anomalous X-ray Diffraction (AXRD) were used to investigate the local atomic and electronic structure of (Ga, Mn)N magnetic layers with Mn concentrations of up to 10% grown by Molecular Beam Epitaxy. The XANES and AXRD analysis prove the Mn incorporation on substitutional GaN lattice sites. EXAFS results indicate the good quality of the structure under examination, although 0.5 nitride atom vacancies were found. The Wien2k code was applied to interpret the XANES spectra quantitatively, i.e., to determine the electronic structure of the Mn atoms. It was shown that accounting for the core-hole effect is necessary to reconstruct effectively the XANES spectra. Conducted charge density analysis based on DFT calculations identified the valency of Mn atom to be of 2.4+.

  2. Complex resonance absorption structure in the X-ray spectrum of IRAS13349+2438

    CERN Document Server

    Sako, M; Behar, E; Kaastra, J S; Brinkman, A C; Boller, T; Puchnarewicz, E M; Starling, R; Liedahl, D A; Clavel, J; Santos-Lleó, M; Boller, Th.

    2001-01-01

    The luminous infrared-loud quasar IRAS 13349+2438 was observed with the XMM-Newton Observatory as part of the Performance Verification program. The spectrum obtained by the Reflection Grating Spectrometer (RGS) exhibits broad (v ~ 1400 km/s FWHM) absorption lines from highly ionized elements including hydrogen- and helium-like carbon, nitrogen, oxygen, and neon, and several iron L-shell ions (Fe XVII - XX). Also shown in the spectrum is the first astrophysical detection of a broad absorption feature around lambda = 16 - 17 Ang identified as an unresolved transition array (UTA) of 2p - 3d inner-shell absorption by iron M-shell ions in a much cooler medium; a feature that might be misidentified as an O VII edge when observed with moderate resolution spectrometers. No absorption edges are clearly detected in the spectrum. We demonstrate that the RGS spectrum of IRAS 13349+2438 exhibits absorption lines from at least two distinct regions, one of which is tentatively associated with the medium that produces the op...

  3. Absorption-line ''forest'' in quasar spectra, and the structure of the universe

    Energy Technology Data Exchange (ETDEWEB)

    Doroshkevich, A.G.; Muket, J.P.

    1985-05-01

    The ''forest'' of absorption lines observed in the spectrum of distant quasars is interpreted in light of the adiabatic (pancake) theory for the origin and evolution of structure in the universe. The hidden mass might reside in neutrino-like particles (perhaps unstable) having a rest mass of about 60--100 eV. Opportunities for testing the hypothesis observationally are discussed.

  4. Differences in the intramolecular structure of structured oils do not affect pancreatic lipase activity in vitro or the absorption by rats of (n-3) fatty acids.

    Science.gov (United States)

    Porsgaard, Trine; Xu, Xuebing; Göttsche, Jesper; Mu, Huiling

    2005-07-01

    The fatty acid composition and intramolecular structure of dietary triacylglycerols (TAGs) influence their absorption. We compared the in vitro pancreatic lipase activity and the lymphatic transport in rats of fish oil and 2 enzymatically interesterified oils containing 10:0 and (n-3) PUFAs of marine origin to investigate whether the positional distribution of fatty acids influenced the overall bioavailability of (n-3) PUFAs in the body. The structured oils had the (n-3) PUFA either mainly at the sn-1,3 position (LML, M = medium-chain fatty acid, L = long-chain fatty acid) or mainly at the sn-2 position (MLM). Oils were administered to lymph-cannulated rats and lymph was collected for 24 h. The fatty acid composition as well as the lipid class distribution of lymph samples was determined. In vitro pancreatic lipase activity was greater when fish oil was the substrate than when the structured oils were the substrates (P fish oil compared with the 2 structured oils (P lipase activity did not differ. This indicates that the absorption rate is highly influenced by the lipase activity, which in turn is affected by the fatty acid composition and intramolecular structure. The lipid class distribution in lymph collected from the 3 groups of rats did not differ. In conclusion, the intramolecular structure did not affect the overall absorption of (n-3) PUFAs.

  5. Theoretical study on S1(1B3u) state electronic structure and absorption spectrum of pyrazine

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    Making use of a set of quantum chemistry methods, the harmonic potential surfaces of the ground state (S0(1Ag)) and the first (S1(1B3u)) excited state of pyrazine are investigated, and the electronic structures of the two states are characterized. In the present study, the conventional quantum mechanical method, taking account of the Born-Oppenheimer adiabatic approximation, is adopted to simulate the absorp-tion spectrum of S1(1B3u) state of pyrazine. The assignment of main vibronic transitions is made for S1(1B3u) state. It is found that the spectral profile is mainly described by the Franck-Condon progression of totally symmetric mode ν6a. For the five totally symmetric modes, the present calculations show that the frequency differences between the ground and the S1(1B3u) state are small. Therefore the displaced harmonic oscillator approximation along with Franck-Condon transition is used to simulate S1(1B3u) absorption spectra. The distortion effect due to the so-called quadratic coupling is demonstrated to be unimportant for the absorption spectrum, except the coupling mode ν10a. The calculated S1(1B3u) ab-sorption spectrum is in reasonable agreement with the experimental spectra.

  6. Theoretical study on S1(1B3u) state electronic structure and absorption spectrum of pyrazine

    Institute of Scientific and Technical Information of China (English)

    HE RongXing; ZHU ChaoYuan; CHIN Chih-Hao; LIN Sheng-Hsien

    2008-01-01

    Making use of a set of quantum chemistry methods, the harmonic potential surfaces of the ground state (S0(1Ag)) and the first (S1(1B3u)) excited state of pyrazine are investigated, and the electronic structures of the two states are characterized. In the present study, the conventional quantum mechanical method, taking account of the Born-Oppenheimer adiabatic approximation, is adopted to simulate the absorp-tion spectrum of S1(1B3u) state of pyrazine. The assignment of main vibronic transitions is made for S1(1B3u) state. It is found that the spectral profile is mainly described by the Franck-Condon progression of totally symmetric mode v6a. For the five totally symmetric modes, the present calculations show that the frequency differences between the ground and the S1(1B3u) state are small. Therefore the displaced harmonic oscillator approximation along with Franck-Condon transition is used to simulate S1(1B3u)absorption spectra. The distortion effect due to the so-called quadratic coupling is demonstrated to be unimportant for the absorption spectrum, except the coupling mode v10a. The calculated S1(1B3u) ab-sorption spectrum is in reasonable agreement with the experimental spectra.

  7. Energetics, structures, vibrational frequencies, vibrational absorption, vibrational circular dichroism and Raman intensities of Leu-enkephalin

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.

    2003-01-01

    , similar to the characteristic features in electronic circular dichroism spectra with respect to those in the UV-vis electronic absorption spectra. Finally, we have also attempted to stabilize the zwitterionic species by treating the aqueous environment by using a continuum solvent approach, the Onsager...

  8. Invisible structures in the X-ray absorption spectra of actinides

    NARCIS (Netherlands)

    Kvashnina, Kristina O.; De Groot, Frank M F

    2014-01-01

    The X-ray absorption spectra of actinides are discussed with an emphasis on the fundamental effects that influence their spectral shape, including atomic multiplet theory, charge transfer theory and crystal field theory. Many actinide spectra consist of a single peak and it is shown that the use of

  9. Multi-state analysis of the OCS ultraviolet absorption including vibrational structure

    DEFF Research Database (Denmark)

    Schmidt, Johan Albrecht; Johnson, Matthew Stanley; McBane, G.C.;

    2012-01-01

    The first absorption band of OCS (carbonyl sulfide) is analyzed using potential energy surfaces and transition dipole moment functions of the lowest four singlet and the lowest four triplet states. Excitation of the 2 (1)A' state is predominant except at very low photon energies. It is shown...

  10. The structure of liquid semiconductors, superionic conductors and glasses by neutron scattering, X-ray diffraction and extended X-ray absorption fine structure

    CERN Document Server

    Buchanan, P

    2001-01-01

    NDIS technique alone. The structure of liquid FeTe sub 2 was determined at the total structure factor level using neutron diffraction in order to estimate the effect of chalcogenide ion size on the structure. The results demonstrate the feasibility of the additional structural determination techniques for disordered materials made possible through the development of third generation X-ray synchrotron sources. A study of the applicability of modern X-ray and neutron scattering techniques to the study of the structure of liquid semiconductors and glasses has been made. The results demonstrate how neutron scattering with isotopic substitution (NDIS), anomalous X-ray scattering and Extended X-ray Absorption Fine Structure (EXAFS) can be successfully used to elucidate the structure of materials that cannot be studied by NDIS alone. The local coordination structure of Ag sub 2 Se in its room temperature, superionic and liquid phases has been determined using the EXAFS technique. This EXAFS data have been combined w...

  11. Self-Supported Copper Oxide Electrocatalyst for Water Oxidation at Low Overpotential and Confirmation of Its Robustness by Cu K-edge X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiang; Cui, Shengsheng; Sun, Zijun; Ren, Yang; Zhang, Xiaoyi; Du, Pingwu

    2016-01-21

    Developing efficient water oxidation catalysts made of earth-abundant elements is a demanding challenge that should be met to fulfill the promise of water splitting for clean energy. Herein we report an annealing approach to synthesize binder-free, self-supported heterogeneous copper oxide (CuO) on conductive electrodes for oxygen evolution reaction (OER), producing electrodes with excellent electrocatalytic properties such as high efficiency, low overpotential, and good stability. The catalysts were grown in situ on fluorine-doped tin oxide (FTO) by electrodeposition from a simple Cu(II) salt solution, followed by annealing at a high temperature. Under optimal conditions, the CuO-based OER catalyst shows an onset potential of <0.58 V (vs Ag/AgCl) in 1.0 M KOH at pH 13.6. From the Tafel plot, the required overpotentials for current densities of 0.1 and 1.0 mA/cm2 are only 360 and 430 mV, respectively. The structure and the presence of a CuO motif in the catalyst have been identified by high-energy X-ray diffraction (HE-XRD), Cu K-edge X-ray absorption (XAS) spectra including X-ray absorption near-edge structure (XANES), and extended X-ray absorption fine structure (EXAFS). To the best of our knowledge, this represents the best catalytic activity for CuO-based OER catalysts to date.

  12. Investigation of the discoloration of smalt pigment in historic paintings by micro-X-ray absorption spectroscopy at the Co K-edge.

    Science.gov (United States)

    Robinet, Laurianne; Spring, Marika; Pagès-Camagna, Sandrine; Vantelon, Delphine; Trcera, Nicolas

    2011-07-01

    Smalt was commonly used as a pigment by artists between the 16th and 18th centuries. It is a powdered blue potash glass colored by cobalt ions and often degrades causing dramatic changes in the appearance of paintings. The aim of the work presented in this paper was to investigate the changes in the structure and environment around the cobalt ion on deterioration, to further our understanding of the basis of the loss of color. Particles of well-preserved and altered smalt in microsamples from paintings in the National Gallery, London, and the Louvre, Paris, were analyzed using synchrotron micro-X-ray absorption spectroscopy at the Co K-edge. X-ray absorption near-edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) measurements showed that in intense blue particles the cobalt is predominantly present as Co(2+) in tetrahedral coordination, whereas in colorless altered smalt the Co(2+) coordination number in the glass structure is increased and there is a shift from tetrahedral toward octahedral coordination. The extent of this shift correlates clearly with the alkali content, indicating that it is caused by leaching of potassium cations, which act as charge compensators and stabilize the tetrahedral coordination of the cobalt ions that is responsible for the blue color.

  13. Iodate in calcite and vaterite: Insights from synchrotron X-ray absorption spectroscopy and first-principles calculations

    Science.gov (United States)

    Podder, J.; Lin, J.; Sun, W.; Botis, S. M.; Tse, J.; Chen, N.; Hu, Y.; Li, D.; Seaman, J.; Pan, Y.

    2017-02-01

    Calcium carbonates such as calcite are the dominant hosts of inorganic iodine in nature and are potentially important for the retention and removal of radioactive iodine isotopes (129I and 131I) in contaminated water. However, little is known about the structural environment of iodine in carbonates. In this study, iodate (IO3-) doped calcite and vaterite have been synthesized using the gel-diffusion method at three NaIO3 concentrations (0.002; 0.004; 0.008 M) and a pH value of 9.0, under ambient temperature and pressure. Inductively coupled plasma mass spectrometry (ICP-MS) analyses show that iodine is preferentially incorporated into calcite over vaterite. Synchrotron iodine K-edge X-ray absorption near-edge structure (XANES) spectra confirm that IO3- is the dominant iodine species in synthetic calcite and vaterite. Analyses of iodine K-edge extended X-ray absorption fine structure (EXAFS) data, complemented by periodic first-principles calculations at the density functional theory (DFT) levels, demonstrate that the I5+ ion of the IO3- group in calcite and vaterite is bonded by three and two additional O atoms (i.e., coordination numbers = 6 and 5), respectively, and is incorporated via the charged coupled substitution I5+ + Na+ ↔ C4+ + Ca2+, with the Na+ cation at a nearest Ca2+ site being the most energetically favorable configuration.

  14. Local structure and defect chemistry of substituted lithium manganate spinels: X-ray absorption and computer simulation studies

    Energy Technology Data Exchange (ETDEWEB)

    Ammundsen, B. [Centre National de la Recherche Scientifique, 34 - Montpellier (France). Lab. des Agregats Moleculaires et Materiaux Inorganique; Victoria Univ., Wellington (New Zealand). School of Chemical and Physical Sciences; Saiful Islam, M. [Surrey Univ., Guildford (United Kingdom). Dept. of Chemistry; Jones, D.J.; Roziere, J. [Centre National de la Recherche Scientifique, 34 - Montpellier (France). Lab. des Agregats Moleculaires et Materiaux Inorganique

    1999-09-01

    The charge distributions and effects on local structure resulting from substitution of Mn by Ti, Cr, Co and Ga in LiMn{sub 2}O{sub 4} are determined by X-ray absorption spectroscopy. Atomistic simulation methods are used to obtain additional insights into local structure and to calcualte the energetics of lithium disorder and migration in lattices containing these substitutional ions or Li on octahedral Mn sites. The formation of protonic species in spinel lithium manganates is discussed in relation to a tetrahedral-octahedral vacancy pair model. (orig.)

  15. Electronic States of LaCoO3: Co K-edge and La L-edge X-ray Absorption Studies

    Energy Technology Data Exchange (ETDEWEB)

    Pandey,S.; Kumar, A.; Khalid, S.; Pimpale, A.

    2006-01-01

    Room-temperature Co K-edge and La L-edge x-ray absorption studies have been carried out on LaCoO{sub 3}. Experimental near-edge structures have been analyzed by theoretical LDA+U density of states (DOS) and multiple scattering (MS) calculations. Use of both MS and DOS calculations yields additional information about hybridization of the states of the central atom with neighboring atoms responsible for producing the near-edge structures. Absorption processes at the Co K-edge, and the La L1-, L2-, and L3-edges have been attributed to electronic transitions from Co1s {yields} Co4p, La2s {yields} La6p, La 2{sub 1/2}{yields} La 5d, and La 2p{sub 3/2} {yields} La5d, respectively. All the pre-edge and post-edge features including the shape of the main absorption edge have been generated by taking the convolution of the calculated DOS, indicating that single particle approximation is sufficient to express all experimentally observed major structures. Two pre-edge structures observed in the Co K-edge spectrum are attributed to Co1s {yields} e{sub g}{sup {up_arrow}} and e{sub g}{sup {down_arrow}} quadrupole transitions in contrast to earlier identification of the same to Co1s {yields} t{sub 2g} and e{sub g} transitions. The influence of La 6p states on the Co 4p states is such that the inclusion of La atoms in the MS calculations is necessary to generate post-edge structures in the Co K-edge spectrum. The importance of the hybridization of the O 2p state with La 6p and 5d in the L-edge absorption processes is also discussed. A 10% contribution of the quadrupole channel has been estimated in the La L-edges.

  16. Conjugate spacer effect on molecular structures and absorption spectra of triphenylamine dyes for sensitized solar cells: density functional theory calculations.

    Science.gov (United States)

    Xu, Jie; Wang, Lei; Liang, Guijie; Bai, Zikui; Wang, Luoxin; Xu, Weilin; Shen, Xiaolin

    2011-01-01

    The molecular structures and absorption spectra of triphenylamine dyes containing variable thiophene units as the spacers (TPA1-TPA3) were investigated by density functional theory (DFT) and time-dependent DFT. The calculated results indicate that the strong conjugation is formed in the dyes and the length of conjugate bridge increases gradually with the increased thiophene spacers. The interfacial charge transfer between the TiO2 electrode and TPA1-TPA3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π→π* transitions, which exhibit appreciable red-shift with respect to the experimental bands due to the lack of direct solute-solvent interaction and the inherent approximations in TD-DFT. The effect of thiophene spacers on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed and points out that the choice of appropriate conjugate bridge is very important for the design of new dyes with improved performance.

  17. European Funds Fraud: The Impact on the Process of Absorption of Structural and Cohesion Funds in Romania

    Directory of Open Access Journals (Sweden)

    Dumitru BELDIMAN

    2016-06-01

    Full Text Available The increase of the degree of absorption of European funds offered to Romania by the European Union represents one of its main objectives in the present and future situation. One of the main reasons that the funds are so important is the fact that, taking into consideration the microeconomic and macroeconomic situation that Romania is in, it represents an alternative financing mechanism of the economy that Romania can benefit in very advantageous conditions. Even under these conditions Romania- within 2007-2013 period of programming – couldn’t benefit from it by attracting as many structural and cohesion funds as possible, at least in comparison to other member states. In our opinion, that of the authors’ one of the reasons that led to such a low rate of absorption, alongside with the low administrative capacity of the state is the excessive bureaucracy, an inefficient legislative framework which is not harmonized with the European one, the lack of experience in using and administrating of European funds, the beneficiaries’ incapacity to sustain the financial support of the project (to assure the co-financing of the project, a low involvement of Romanian banking institutions in the process of supporting the beneficiaries of European funds. Another cause is the European funds fraud that happened in Romania. In the present article, the authors have decided to analyze the influence of European funds fraud on the degree of absorption of structural and cohesion funds in Romania.

  18. Solvent effects on the absorption spectra of potentially pharmacologically active 5-alkyl-5-arylhydantoins: A structure-property relationship study

    Directory of Open Access Journals (Sweden)

    Hmuda Sleem F.

    2013-01-01

    Full Text Available To obtain an insight into the interactions of potential anticonvulsant drugs with their surrounding, two series of 5-methyl-5-aryl- and 5-ethyl-5-arylhydantoins were synthesized and their absorption spectra were recorded in the region from 200 to 400 nm in a set of selected solvents. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima shifts were analyzed by means of the linear solvation energy relationship (LSER concept of Kamlet and Taft. The ratio of the contributions of specific and nonspecific solvent-solute interactions were correlated with the corresponding ADME properties of the studied compounds. The correlation equations were combined with different physicochemical parameters to generate new equations, which demonstrate the reasonable relationships between solvent-solute interactions and the structure-activity parameters. [Projekat Ministarstva nauke Republike Srbije, br. 172013

  19. Capturing molecular structural dynamics by 100 ps time-resolved X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Tokushi [Department of Materials Science, Tokyo Institute of Technology, 2-12-1-H61 Ohokayama, Meguro-ku, Tokyo 152-8551 (Japan); Non-Equilibrium Dynamics Project, ERATO, Japan Science and Technology Agency, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Nozawa, Shunsuke; Ichiyanagi, Kohei [Non-Equilibrium Dynamics Project, ERATO, Japan Science and Technology Agency, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Tomita, Ayana [Department of Materials Science, Tokyo Institute of Technology, 2-12-1-H61 Ohokayama, Meguro-ku, Tokyo 152-8551 (Japan); Non-Equilibrium Dynamics Project, ERATO, Japan Science and Technology Agency, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Chollet, Matthieu [Department of Materials Science, Tokyo Institute of Technology, 2-12-1-H61 Ohokayama, Meguro-ku, Tokyo 152-8551 (Japan); Ichikawa, Hirohiko [Non-Equilibrium Dynamics Project, ERATO, Japan Science and Technology Agency, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Fujii, Hiroshi [Institute for Molecular Science and Okazaki Institute for Integrative Bioscience, Myodaiji, Okazaki 444-8787 (Japan); Adachi, Shin-ichi [Non-Equilibrium Dynamics Project, ERATO, Japan Science and Technology Agency, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Koshihara, Shin-ya, E-mail: skoshi@cms.titech.ac.jp [Department of Materials Science, Tokyo Institute of Technology, 2-12-1-H61 Ohokayama, Meguro-ku, Tokyo 152-8551 (Japan); Non-Equilibrium Dynamics Project, ERATO, Japan Science and Technology Agency, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Frontier Research Center, Tokyo Institute of Technology, 2-12-1 Ohokayama, Meguro-ku, Tokyo 152-8551 (Japan)

    2009-01-01

    An experimental set-up for time-resolved X-ray absorption spectroscopy with 100 ps time resolution at beamline NW14A at the Photon Factory Advanced Ring is presented. An experimental set-up for time-resolved X-ray absorption spectroscopy with 100 ps time resolution at beamline NW14A at the Photon Factory Advanced Ring is presented. The X-ray positional active feedback to crystals in a monochromator combined with a figure-of-merit scan of the laser beam position has been utilized as an essential tool to stabilize the spatial overlap of the X-ray and laser beams at the sample position. As a typical example, a time-resolved XAFS measurement of a photo-induced spin crossover reaction of the tris(1,10-phenanthrorine)iron(II) complex in water is presented.

  20. Experimental investigation of the electronic structure of Gd5Ge2Si2 by photoemission and x-ray absorption spectroscopy

    NARCIS (Netherlands)

    Bondino, F.; Brinkman, A.; Zangrando, M.; Carbone, F.; Marel, van der D.; Schlagel, D.L.; Lograsso, T.A.; Gschneider Jr., K.A.; Pecharsky, V.K.; Parmigiani, F.

    2007-01-01

    The electronic structure of the magnetic refrigerant Gd5Ge2Si2 has been experimentally investigated by photoemission and x-ray absorption spectroscopy. The resonant photoemission and x-ray absorption measurements performed across the Gd N4,5 and Gd M4,5 edges identify the position of Gd 4f multiplet

  1. Prebiotics, probiotics, and synbiotics affect mineral absorption, bone mineral content, and bone structure.

    Science.gov (United States)

    Scholz-Ahrens, Katharina E; Ade, Peter; Marten, Berit; Weber, Petra; Timm, Wolfram; Açil, Yahya; Glüer, Claus-C; Schrezenmeir, Jürgen

    2007-03-01

    Several studies in animals and humans have shown positive effects of nondigestible oligosaccharides (NDO) on mineral absorption and metabolism and bone composition and architecture. These include inulin, oligofructose, fructooligosaccharides, galactooligosaccharides, soybean oligosaccharide, and also resistant starches, sugar alcohols, and difructose anhydride. A positive outcome of dietary prebiotics is promoted by a high dietary calcium content up to a threshold level and an optimum amount and composition of supplemented prebiotics. There might be an optimum composition of fructooligosaccharides with different chain lengths (synergy products). The efficacy of dietary prebiotics depends on chronological age, physiological age, menopausal status, and calcium absorption capacity. There is evidence for an independent probiotic effect on facilitating mineral absorption. Synbiotics, i.e., a combination of probiotics and prebiotics, can induce additional effects. Whether a low content of habitual NDO would augment the effect of dietary prebiotics or synbiotics remains to be studied. The underlying mechanisms are manifold: increased solubility of minerals because of increased bacterial production of short-chain fatty acids, which is promoted by the greater supply of substrate; an enlargement of the absorption surface by promoting proliferation of enterocytes mediated by bacterial fermentation products, predominantly lactate and butyrate; increased expression of calcium-binding proteins; improvement of gut health; degradation of mineral complexing phytic acid; release of bone-modulating factors such as phytoestrogens from foods; stabilization of the intestinal flora and ecology, also in the presence of antibiotics; stabilization of the intestinal mucus; and impact of modulating growth factors such as polyamines. In conclusion, prebiotics are the most promising but also best investigated substances with respect to a bone-health-promoting potential, compared with probiotics

  2. X-Ray Absorption Structural and Electrochemical Investigations of Novel Materials for Advanced Batteries and Ultracapacitors

    Science.gov (United States)

    1998-07-06

    Electrochemical Studies of Anodically Deposited Nickel Oxide Thin Films, The Electrochemical Society Extended Abstracts, Volume 98-1, abstract 28, San...Electrodeposited Metal Oxide Films and Some Applications", The Electrochemical Society Extended Abstracts, Volume 98-1, abstract 265, San Diego, CA, 3...Meeting of the Electrochemical Society , San Diego, CA, 3-8 May 1998. C. A. Melendres, M. Balasubramanian, A. N. Mansour, S. Mini, "X-Ray Absorption

  3. Photoluminescence and extended X-ray absorption fine structure studies on cadmium telluride material

    Science.gov (United States)

    Liu, Xiangxin

    The direct-band-gap semiconductor CdTe is an important material for fabricating high efficiency, polycrystalline thin-film solar cells in a heterojunction configuration. The outstanding physical properties of this material such as its good band-gap match to the solar spectrum, ease of fabrication of stoichiometric films, and easy grain boundary passivation make it an important candidate for large area, thin-film solar cells. However, there are several poorly understood processing steps that are commonly utilized in cell fabrication. One of these is a CdCl2 treatment near 400°C in the presence of oxygen, which can improve the cell efficiency a factor of two or more. Another factor is the role of copper in cell performance. In high performance CdS/CdTe thin-film solar cells, copper is usually included in the fabrication of low-resistance back contacts to obtain heavy p-type doping of the absorber CdTe at the contact. However, most of the copper is not electrically active. For example, secondary ion mass spectroscopy (SIMS) on typical CdTe cells has shown Cu concentrations of 1019 atoms/cm3 and even higher, although capacitance-voltage (C-V) measurements indicate typical ionized acceptor levels on the order of 1014/cm 3. Thus, there is great interest in the location and role of this inactive copper in CdTe photovoltaic (PV) devices. In this thesis, I will describe results obtained on magnetron-sputtered CdTe films that were diffused with copper following the procedure used for creating a cell back contact. Extended X-ray Absorption Fine Structure (EXAFS) measurements identified the chemical environment of the majority of the copper and show major differences depending on whether the CdTe film has been treated with chloride prior to the Cu diffusion. The EXAFS data indicate that the Cu chemistry is strongly affected by the chloride treatments---predominantly Cu2Te when Cu was diffused into the as-deposited CdTe film, but a Cu2O environment when Cu was diffused after

  4. The effects of dust scattering on high-resolution X-ray absorption edge structure

    Science.gov (United States)

    Corrales, L.; García, J.; Wilms, J.; Baganoff, F.

    2016-06-01

    High energy studies of astrophysical dust complement observations of dusty interstellar gas at other wavelengths. With high resolution X-ray spectroscopy, dust scattering significantly enhances the total extinction optical depth and alters the shape of photoelectric absorption edges. This effect is modulated by the dust grain size distribution, spatial location along the line of sight, and the imaging resolution of the X-ray telescope. At soft energies, the spectrum of scattered light is likely to have significant features at the 0.3 keV (C-K), 0.5 keV (O-K), and 0.7 keV (Fe-L) photoelectric absorption edges. This direct probe of ISM dust grain elements will be important for (i) understanding the relative abundances of graphitic grains or PAHs versus silicates, and (ii) measuring the depletion of gas phase elements into solid form. We focus in particular on the Fe-L edge, fitting a template for the total extinction to the high resolution spectrum of three X-ray binaries from the Chandra archive: GX 9+9, XTE J1817-330, and Cyg X-1. We discuss ways in which spectroscopy with XMM can yield insight into dust obscured objects such as stars, binaries, AGN, and foreground quasar absorption line systems.

  5. Subwavelength structure for sound absorption from graphene oxide-doped polyvinylpyrrolidone nanofibers

    Science.gov (United States)

    Qamoshi, Khadijeh; Rasuli, Reza

    2016-09-01

    We study the sound absorption of the reinforced polyvinylpyrrolidone nanofibers with graphene oxide. It is shown that reinforced nanofibers can acquire impedance-matched surface to airborne sound at special frequencies. To obtain such surface, nanofibers were spun with polyvinylpyrrolidone polymer that was doped by graphene oxide with concentrations of 0, 6 and 12 wt%. It was found that fibers without graphene oxide were spun continuously and randomly, whereas by doping with graphene oxide, the mode of fibers is changed and some nodes form on the fibers coating. The sound absorption coefficient was measured by an impedance tube based on 105341-1 ISO standard. Measurements in the frequency range from 700 to 1600 Hz show that use of graphene oxide as a reinforcing phase increases sound absorption coefficient of the samples at a frequency ~1500 Hz up to ~40 %. Angular eigenfrequency and dissipation coefficient of the samples were obtained by impedance measurement for the prepared samples. Results show that doping the polymer with graphene oxide causes an increase in the angular eigenfrequency and the dissipation coefficient.

  6. A liquid-He cryostat for structural and thermal disorder studies by X-ray absorption.

    Science.gov (United States)

    Bouamrane, F; Ribbens, M; Fonda, E; Adjouri, C; Traverse, A

    2003-07-01

    A new device operating from 4.2 to 300 K is now installed on the hard X-ray station of the DCI ring in LURE in order to measure absorption coefficients. This liquid-He bath device has three optical windows. One allows the incident beam to impinge on the sample, one located at 180 degrees with respect to the sample allows transmitted beams to be detected, and another located at 90 degrees is used to detect emitted photons. Total electron yield detection mode is also possible thanks to a specific sample holder equipped with an electrode that collects the charges created by the emitted electrons in the He gas brought from the He bath around the sample. The performance of the cryostat is described by measurements of the absorption coefficients versus the temperature for Cu and Co foils. For comparison, the absorption coefficient is also measured for Cu clusters. As expected from dimension effects, the Debye temperature obtained for the clusters is lower than that of bulk Cu.

  7. Fe-heme structure in Cu, Zn superoxide dismutase from Haemophilus ducreyi by X-ray absorption spectroscopy.

    Science.gov (United States)

    D'Angelo, Paola; Zitolo, Andrea; Pacello, Francesca; Mancini, Giordano; Proux, Olivier; Hazemann, Jean Louis; Desideri, Alessandro; Battistoni, Andrea

    2010-06-01

    We have carried out an X-ray Absorption Spectroscopy (XAS) study of ferric, ferrous, CO- and NO-bound Haemophilus ducreyi Cu,ZnSOD (HdSOD) in solution to investigate the structural modifications induced by the binding of small gaseous ligands to heme in this enzyme. The combined analysis of EXAFS and XANES data has allowed us to characterize the local structure around the Fe-heme with 0.02A accuracy, revealing a heterogeneity in the distances between iron and the two histidine ligands which was not evident in the X-ray crystal structure. In addition, we have shown that the metal oxidation state does not influence the Fe-heme coordination environment, whereas the presence of the CO and NO ligands induces local structural rearrangements in the enzyme which are very similar to those already observed in other hexa-coordinated heme proteins, such as neuroglobin.

  8. Comparative analysis of the vibrational structure of the absorption spectra of acrolein in the excited ( S 1) electronic state

    Science.gov (United States)

    Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

    2012-04-01

    The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.

  9. Structural properties of fluorozirconate-based glass ceramics doped with multivalent europium

    Energy Technology Data Exchange (ETDEWEB)

    PaBlick, C.; Müller, O.; Lützenkirchen-Hecht, D.; Frahm, R.; Johnson, J.A.; Schweizer, S. (U. Halle); (Bergische); (Tennessee-C)

    2012-10-10

    The structure/property relationships of fluorochlorozirconate glass ceramics as a function of divalent and trivalent europium (Eu) co-doping and thermal processing have been investigated; the influence of doping ratio on the formation of barium chloride (BaCl2) nanocrystals therein was elucidated. X-ray absorption near-edge structure spectroscopy shows that the post-thermal annealing changes the Eu valence of the as-poured glass slightly, but during the melting process Eu3+ is more strongly reduced to Eu2+, in particular, when doped as a chloride instead of fluoride compound. The Eu2+-to-Eu3+ doping ratio also plays a significant role in chemical equilibrium in the melt. X-ray diffraction measurements indicate that a higher Eu2+ fraction leads to a BaCl2 phase transition from hexagonal to orthorhombic structure at a lower temperature.

  10. Structural properties of fluorozirconate-based glass ceramics doped with multivalent europium

    Energy Technology Data Exchange (ETDEWEB)

    Passlick, C. [Centre for Innovation Competence SiLi-nano registered , Martin Luther University of Halle-Wittenberg, Karl-Freiherr-von-Fritsch-Str. 3, 06120 Halle (Saale) (Germany); Mueller, O.; Luetzenkirchen-Hecht, D.; Frahm, R. [Bergische Universitaet Wuppertal, Gaussstrasse 20, 42097 Wuppertal (Germany); Johnson, J. A. [Department of Biomedical Engineering, University of Tennessee Space Institute, Tullahoma, Tennessee 37388 (United States); Schweizer, S. [Centre for Innovation Competence SiLi-nano registered , Martin Luther University of Halle-Wittenberg, Karl-Freiherr-von-Fritsch-Str. 3, 06120 Halle (Saale) (Germany); Fraunhofer Center for Silicon Photovoltaics CSP, Walter-Huelse-Str. 1, 06120 Halle (Saale) (Germany)

    2011-12-01

    The structure/property relationships of fluorochlorozirconate glass ceramics as a function of divalent and trivalent europium (Eu) co-doping and thermal processing have been investigated; the influence of doping ratio on the formation of barium chloride (BaCl{sub 2}) nanocrystals therein was elucidated. X-ray absorption near-edge structure spectroscopy shows that the post-thermal annealing changes the Eu valence of the as-poured glass slightly, but during the melting process Eu{sup 3+} is more strongly reduced to Eu{sup 2+}, in particular, when doped as a chloride instead of fluoride compound. The Eu{sup 2+}-to-Eu{sup 3+} doping ratio also plays a significant role in chemical equilibrium in the melt. X-ray diffraction measurements indicate that a higher Eu{sup 2+} fraction leads to a BaCl{sub 2} phase transition from hexagonal to orthorhombic structure at a lower temperature.

  11. Electronic structure and room temperature ferromagnetism of C doped TiO2

    Science.gov (United States)

    Ablat, Abduleziz; Wu, Rong; Mamat, Mamatrishat; Ghupur, Yasin; Aimidula, Aimierding; Bake, Muhammad Ali; Gholam, Turghunjan; Wang, Jiaou; Qian, Haijie; Wu, Rui; Ibrahim, Kurash

    2016-10-01

    C-doped TiO2 nanoparticles were successfully synthesized using a simple hydrothermal synthesis method. After this preparation, a portion of the samples were annealed separately in air on the one hand, and in argon on the other, and another portion remained untreated. The results of X-ray diffraction show that the untreated samples primarily display anatase and rutile structures. However, after annealing, the samples displayed the rutile structure only. The Ti K-edge and L-edge Near Edge X-ray Absorption Fine Structure analyses clearly show that C atoms were successfully incorporated into the TiO2 host lattice. All doped samples exhibit ferromagnetism at room temperature. The saturation magnetization (Ms) and coercive fields (Hc) tend to decrease after the samples are annealed in argon and in air. The maximum Ms of the untreated samples was approximately 0.038 emu/g.

  12. Structural properties of fluorozirconate-based glass ceramics doped with multivalent europium.

    Science.gov (United States)

    Paßlick, C; Müller, O; Lützenkirchen-Hecht, D; Frahm, R; Johnson, J A; Schweizer, S

    2011-12-01

    The structure/property relationships of fluorochlorozirconate glass ceramics as a function of divalent and trivalent europium (Eu) co-doping and thermal processing have been investigated; the influence of doping ratio on the formation of barium chloride (BaCl(2)) nanocrystals therein was elucidated. X-ray absorption near-edge structure spectroscopy shows that the post-thermal annealing changes the Eu valence of the as-poured glass slightly, but during the melting process Eu(3+) is more strongly reduced to Eu(2+), in particular, when doped as a chloride instead of fluoride compound. The Eu(2+)-to-Eu(3+) doping ratio also plays a significant role in chemical equilibrium in the melt. X-ray diffraction measurements indicate that a higher Eu(2+) fraction leads to a BaCl(2) phase transition from hexagonal to orthorhombic structure at a lower temperature.

  13. Chemical Modification of Graphene Oxide by Nitrogenation: An X-ray Absorption and Emission Spectroscopy Study

    Science.gov (United States)

    Chuang, Cheng-Hao; Ray, Sekhar C.; Mazumder, Debarati; Sharma, Surbhi; Ganguly, Abhijit; Papakonstantinou, Pagona; Chiou, Jau-Wern; Tsai, Huang-Ming; Shiu, Hung-Wei; Chen, Chia-Hao; Lin, Hong-Ji; Guo, Jinghua; Pong, Way-Faung

    2017-01-01

    Nitrogen-doped graphene oxides (GO:Nx) were synthesized by a partial reduction of graphene oxide (GO) using urea [CO(NH2)2]. Their electronic/bonding structures were investigated using X-ray absorption near-edge structure (XANES), valence-band photoemission spectroscopy (VB-PES), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS). During GO:Nx synthesis, different nitrogen-bonding species, such as pyrrolic/graphitic-nitrogen, were formed by replacing of oxygen-containing functional groups. At lower N-content (2.7 at%), pyrrolic-N, owing to surface and subsurface diffusion of C, N and NH is deduced from various X-ray spectroscopies. In contrast, at higher N-content (5.0 at%) graphitic nitrogen was formed in which each N-atom trigonally bonds to three distinct sp2-hybridized carbons with substitution of the N-atoms for C atoms in the graphite layer. Upon nitrogen substitution, the total density of state close to Fermi level is increased to raise the valence-band maximum, as revealed by VB-PES spectra, indicating an electron donation from nitrogen, molecular bonding C/N/O coordination or/and lattice structure reorganization in GO:Nx. The well-ordered chemical environments induced by nitrogen dopant are revealed by XANES and RIXS measurements. PMID:28186190

  14. Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes

    Science.gov (United States)

    Li, Xin; Hua, Weijie; Wang, Bo-Yao; Pong, Way-Faung; Glans, Per-Anders; Guo, Jinghua; Luo, Yi

    2016-08-01

    Doping is an efficient way to open the zero band gap of graphene. The control of the dopant domain size allows us to tailor the electronic structure and the properties of the graphene. We have studied the electronic structure of boron nitride doped graphenes with different domain sizes by simulating their near-edge X-ray absorption fine structure (NEXAFS) spectra at the N K-edge. Six different doping configurations (five quantum dot type and one phase-separated zigzag-edged type) were chosen, and N K-edge NEXAFS spectra were calculated with large truncated cluster models by using the density functional theory with hybrid functional and the equivalent core hole approximation. The opening of the band gap as a function of the domain size is revealed. We found that nitrogens in the dopant boundary contribute a weaker, red-shifted π* peak in the spectra as compared to those in the dopant domain center. The shift is related to the fact that these interfacial nitrogens dominate the lowest conduction band of the system. Upon increasing the domain size, the ratio of interfacial atom decreases, which leads to a blue shift of the π* peak in the total NEXAFS spectra. The spectral evolution agrees well with experiments measured at different BN-dopant concentrations and approaches to that of a pristine h-BN sheet.

  15. Chemical Modification of Graphene Oxide by Nitrogenation: An X-ray Absorption and Emission Spectroscopy Study

    Science.gov (United States)

    Chuang, Cheng-Hao; Ray, Sekhar C.; Mazumder, Debarati; Sharma, Surbhi; Ganguly, Abhijit; Papakonstantinou, Pagona; Chiou, Jau-Wern; Tsai, Huang-Ming; Shiu, Hung-Wei; Chen, Chia-Hao; Lin, Hong-Ji; Guo, Jinghua; Pong, Way-Faung

    2017-02-01

    Nitrogen-doped graphene oxides (GO:Nx) were synthesized by a partial reduction of graphene oxide (GO) using urea [CO(NH2)2]. Their electronic/bonding structures were investigated using X-ray absorption near-edge structure (XANES), valence-band photoemission spectroscopy (VB-PES), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS). During GO:Nx synthesis, different nitrogen-bonding species, such as pyrrolic/graphitic-nitrogen, were formed by replacing of oxygen-containing functional groups. At lower N-content (2.7 at%), pyrrolic-N, owing to surface and subsurface diffusion of C, N and NH is deduced from various X-ray spectroscopies. In contrast, at higher N-content (5.0 at%) graphitic nitrogen was formed in which each N-atom trigonally bonds to three distinct sp2-hybridized carbons with substitution of the N-atoms for C atoms in the graphite layer. Upon nitrogen substitution, the total density of state close to Fermi level is increased to raise the valence-band maximum, as revealed by VB-PES spectra, indicating an electron donation from nitrogen, molecular bonding C/N/O coordination or/and lattice structure reorganization in GO:Nx. The well-ordered chemical environments induced by nitrogen dopant are revealed by XANES and RIXS measurements.

  16. Tailoring the crystal structure of TiO{sub 2} thin films from the anatase to rutile phase

    Energy Technology Data Exchange (ETDEWEB)

    Kotake, Haruka; Jia, Junjun; Nakamura, Shin-ichi; Shigesato, Yuzo, E-mail: yuzo@chem.aoyama.ac.jp [Graduate School of Science and Engineering, Aoyama Gakuin University, 5-10-1 Fuchinobe, Chuo, Sagamihara 252-5258 (Japan); Okajima, Toshihiro [Kyushu Synchrotron Light Research Center, 8-7 Yayoigaoka, Tosu, Saga 841-0005 (Japan)

    2015-07-15

    TiO{sub 2} films with various Sn concentrations were deposited on quartz substrates using rf reactive magnetron sputtering. The crystal structure was investigated by using x-ray diffraction, Raman spectroscopy, and transmission electron microscopy, and the chemical states of Ti and Sn were analyzed by x-ray absorption near edge structure (XANES) spectroscopy. Without Sn doping, TiO{sub 2} films change the crystal structure from rutile to anatase as the total gas pressure increases in the sputtering deposition. On the other hand, Sn doping induces the transformation of TiO{sub 2} crystalline structure from anatase to rutile phase, where the XANES spectra implied that Sn substitutes into Ti site of rutile TiO{sub 2}. Atomic force microscope analyses revealed that the Sn-doped TiO{sub 2} films exhibited a flat surface with the roughness of approximately 2 nm.

  17. Modulating absorption and postprandial handling of dietary fatty acids by structuring fat in the meal: a randomized crossover clinical trial. : Fat structuring modifies postprandial metabolism

    OpenAIRE

    2013-01-01

    International audience; BACKGROUND: Prolonged postprandial hypertriglyceridemia is a potential risk factor for cardiovascular diseases. In the context of obesity, this is associated with a chronic imbalance of lipid partitioning oriented toward storage and not toward β-oxidation. OBJECTIVE: We tested the hypothesis that the physical structure of fat in a meal can modify the absorption, chylomicron transport, and further metabolic handling of dietary fatty acids. DESIGN: Nine normal-weight and...

  18. Structured triacylglycerol containing behenic and oleic acids suppresses triacylglycerol absorption and prevents obesity in rats

    Directory of Open Access Journals (Sweden)

    Takamatsu Kiyoharu

    2010-07-01

    Full Text Available Abstract Background Dietary 1(3-behenoyl-2,3(1-dioleoyl-rac-glycerol (BOO has been reported to inhibit pancreatic lipase activity in vitro and suppress postprandial hypertriacylglycerolemia in humans. In the present study, the anti-obesity activities of BOO and its inhibitory effects on lymphatic triacylglycerol (TAG absorption were investigated in rats. Methods In Experiment 1, rats were fed either BOO or soybean oil (SO diet for 6 weeks. In the BOO diet, 20% of SO was replaced with an experimental oil rich in BOO. In Experiments 2 and 3, rats cannulated in the thoracic duct were administered an emulsions containing trioleoylglycerol (OOO or an oil mixture (OOO:BOO, 9:1. Tri[1-14C]oleoylglycerol (14C-OOO was added to the emulsions administered in Experiment 3. Results No observable differences were detected in food intake or body weight gain between the BOO and SO groups in Experiment 1. Plasma and liver TAG concentrations and visceral fat weights were significantly lower in the BOO group than in the SO group. The apparent absorption rate of fat was significantly lower in the BOO group than in the SO group. In Experiment 2, the lymphatic recovery of oleic and behenic acids was significantly lower at 5 and 6 h after BOO administration than after OOO administration. In Experiment 3, the lymphatic recovery of 14C-OOO was significantly lower at 5 and 6 h after BOO administration than after OOO administration. Conclusions These results suggest that BOO prevents deposition of visceral fat and hepatic TAG by lowering and delaying intestinal absorption of TAG.

  19. High-Pressure Evolution of Fe2O3 Electronic Structure Revealed by X-ray Absorption

    Energy Technology Data Exchange (ETDEWEB)

    Kao, Chi-Chang

    2011-08-12

    We report the first high pressure measurement of the Fe K-edge in hematite (Fe{sub 2}O{sub 3}) by X-ray absorption spectroscopy in partial fluorescence yield geometry. The pressure-induced evolution of the electronic structure as Fe{sub 2}O{sub 3} transforms from a high-spin insulator to a low-spin metal is reflected in the x-ray absorption pre-edge. The crystal field splitting energy was found to increase monotonically with pressure up to 48 GPa, above which a series of phase transitions occur. Atomic multiplet, cluster diagonalization, and density-functional calculations were performed to simulate the pre-edge absorption spectra, showing good qualitative agreement with the measurements. The mechanism for the pressure-induced phase transitions of Fe{sub 2}O{sub 3} is discussed and it is shown that ligand hybridization significantly reduces the critical high-spin/low-spin gap pressure.

  20. Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques.

    Science.gov (United States)

    Murugan, N Arul; Kongsted, Jacob; Rinkevicius, Zilvinas; Aidas, Kestutis; Ågren, Hans

    2010-10-28

    We have performed Car-Parrinello mixed quantum mechanics/molecular mechanics (CP-QM/MM) calculations for stilbazolium merocyanine (SM) in polar and nonpolar solvents in order to explore the role of solute molecular geometry, solvation shell structure, and different interaction mechanisms on the absorption spectra and its dependence on solvent polarity. On the basis of the average bond length values and group charge distributions, we find that the SM molecule remains in a neutral quinonoid form in chloroform (a nonpolar solvent) while it transforms to a charge-separated benzenoid form in water (a polar solvent). Based on a quantum mechanical/molecular mechanical response technique, with different MM descriptions for the water environment, absorption spectra were obtained as averages over configurations derived from the CP-QM/MM simulations. We show that for SM in water the solute polarization plays a major role in predictions of the λ(max) and solvatochromic shift and that once this effect is included the contributions from solvent polarization and intermolecular charge transfer become less important. For SM in chloroform and water solvents, we have also performed absorption spectra calculations using a polarizable continuum model in order to address its relative performance compared to the QM/MM response technique. In the case of SM in water, our study supports the notion that, in order to predict accurate absorption spectra and solvatochromic shifts, it is important to use a discrete description of the solvent when it, as in water, is involved in site-specific interaction with the solute molecule. The technique is thus shown to outperform the more conventional polarizable continuum model in predicting the solvatochromic shift.

  1. Optical and structural properties of plasma-treated Cordyceps bassiana spores as studied by circular dichroism, absorption, and fluorescence spectroscopy

    Science.gov (United States)

    Lee, Geon Joon; Sim, Geon Bo; Choi, Eun Ha; Kwon, Young-Wan; Kim, Jun Young; Jang, Siun; Kim, Seong Hwan

    2015-01-01

    To understand the killing mechanism of fungal spores by plasma treatment, the optical, structural, and biological properties of the insect pathogenic fungus Cordyceps bassiana spores were studied. A nonthermal atmospheric-pressure plasma jet (APPJ) was used to treat the spores in aqueous solution. Optical emission spectra of the APPJ acquired in air indicated emission peaks corresponding to hydroxyl radicals and atomic oxygen. When the APPJ entered the aqueous solution, additional reactive species were derived from the interaction of plasma radicals with the aqueous solution. Fluorescence and absorption spectroscopy confirmed the generation of hydroxyl radicals and hydrogen peroxide in the plasma-activated water (PAW). Spore counting showed that plasma treatment significantly reduced spore viability. Absorption spectroscopy, circular dichroism (CD) spectroscopy, and agarose gel electrophoresis of the DNA extracted from plasma-treated spores showed a reduction in spore DNA content. The magnitude of the dip in the CD spectrum was lower in the plasma-treated spores than in the control, indicating that plasma treatment causes structural modifications and/or damage to cellular components. Tryptophan fluorescence intensity was lower in the plasma-treated spores than in the control, suggesting that plasma treatment modified cell wall proteins. Changes in spore viability and DNA content were attributed to structural modification of the cell wall by reactive species coming from the APPJ and the PAW. Our results provided evidence that the plasma radicals and the derived reactive species play critical roles in fungal spore inactivation.

  2. Optical and structural properties of plasma-treated Cordyceps bassiana spores as studied by circular dichroism, absorption, and fluorescence spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Geon Joon, E-mail: gjlee@kw.ac.kr; Sim, Geon Bo; Choi, Eun Ha [Plasma Bioscience Research Center/Department of Electrical and Biological Physics, Kwangwoon University, Seoul 139-701 (Korea, Republic of); Kwon, Young-Wan [KU-KIST Graduate School of Converging Science and Technology, Korea University, Seoul 136-701 (Korea, Republic of); Kim, Jun Young; Jang, Siun; Kim, Seong Hwan, E-mail: piceae@naver.com [Department of Microbiology and Institute of Basic Sciences, Dankook University, Cheonan 330-714 (Korea, Republic of)

    2015-01-14

    To understand the killing mechanism of fungal spores by plasma treatment, the optical, structural, and biological properties of the insect pathogenic fungus Cordyceps bassiana spores were studied. A nonthermal atmospheric-pressure plasma jet (APPJ) was used to treat the spores in aqueous solution. Optical emission spectra of the APPJ acquired in air indicated emission peaks corresponding to hydroxyl radicals and atomic oxygen. When the APPJ entered the aqueous solution, additional reactive species were derived from the interaction of plasma radicals with the aqueous solution. Fluorescence and absorption spectroscopy confirmed the generation of hydroxyl radicals and hydrogen peroxide in the plasma-activated water (PAW). Spore counting showed that plasma treatment significantly reduced spore viability. Absorption spectroscopy, circular dichroism (CD) spectroscopy, and agarose gel electrophoresis of the DNA extracted from plasma-treated spores showed a reduction in spore DNA content. The magnitude of the dip in the CD spectrum was lower in the plasma-treated spores than in the control, indicating that plasma treatment causes structural modifications and/or damage to cellular components. Tryptophan fluorescence intensity was lower in the plasma-treated spores than in the control, suggesting that plasma treatment modified cell wall proteins. Changes in spore viability and DNA content were attributed to structural modification of the cell wall by reactive species coming from the APPJ and the PAW. Our results provided evidence that the plasma radicals and the derived reactive species play critical roles in fungal spore inactivation.

  3. Higher‐order mode absorption measurement of X-band choke-mode cavities in a radial line structure

    Energy Technology Data Exchange (ETDEWEB)

    Zha, Hao [Department of Engineering Physics, Tsinghua University, Beijing CN-100086 (China); Key Laboratory of Particle and Radiation Imaging, Tsinghua University, Ministry of Education, Beijing (China); The European Organization for Nuclear Research, Geneva CH-1211 (Switzerland); Shi, Jiaru, E-mail: shij@mail.tsinghua.edu.cn [Department of Engineering Physics, Tsinghua University, Beijing CN-100086 (China); Key Laboratory of Particle and Radiation Imaging, Tsinghua University, Ministry of Education, Beijing (China); The European Organization for Nuclear Research, Geneva CH-1211 (Switzerland); Wu, Xiaowei; Chen, Huaibi [Department of Engineering Physics, Tsinghua University, Beijing CN-100086 (China); Key Laboratory of Particle and Radiation Imaging, Tsinghua University, Ministry of Education, Beijing (China)

    2016-04-01

    An experiment is presented to study the higher-order mode (HOM) suppression of X-band choke-mode structures with a vector network analyzer (VNA). Specific radial line disks were built to test the reflection from the corresponding damping load and different choke geometries. The mismatch between the radial lines and the VNA was calibrated through a special multi-short-load calibration method. The measured reflections of different choke geometries showed good agreement with the theoretical calculations and verified the HOM absorption feature of each geometric design.

  4. Time-variability of the fine-structure constant expected from the Oklo constraint and the QSO absorption lines

    CERN Document Server

    Fujii, Y

    2003-01-01

    The data from the QSO absorption lines indicating a nonzero time-variability of the fine-structure constant has been re-analyzed on the basis of a "damped-oscillator" fit, as motivated by the same type of behavior of a scalar field, dilaton, which mimics a cosmological constant to understand the accelerating universe. We find nearly as good fit to the latest data as the simple weighted mean. In this way, we offer a way to fit the more stringent result from the Oklo phenomenon, as well.

  5. Time-variability of the fine-structure constant expected from the Oklo constraint and the QSO absorption lines

    Science.gov (United States)

    Fujii, Yasunori

    2003-10-01

    The data from the QSO absorption lines indicating a nonzero time-variability of the fine-structure constant has been re-analyzed on the basis of a ``damped-oscillator'' fit, as motivated by the same type of behavior of a scalar field, dilaton, which mimics a cosmological constant to understand the accelerating universe. We find nearly as good fit to the latest data as the simple weighted mean. In this way, we offer a way to fit the more stringent result from the Oklo phenomenon, as well.

  6. Structures, reduction potentials and absorption maxima of synthetic dyes of interest in photochemical solar-energy storage studies

    Energy Technology Data Exchange (ETDEWEB)

    Chan, M.S.; Bolton, J.R.

    1980-01-01

    The photochemical redox behavior of synthetic dyes is governed by their excitation energies and ground-state redox potentials. The structures, reduction potentials and absorption maxima of 66 water-soluble synthetic dyes have been tabulated in 5 classes, namely, acridines, phenazines, oxazines, thiazines and xanthenes. The relevant references for certain other dyes of current interest to solar energy research are also included. Examples are given of how this table can be used. Solar scientists working with dye-sensitized systems such as photogalvanic cells, pigmented semicondcutors or photochemical production of hydrogen gas should find this compilation useful.

  7. X-ray absorption studies of local structure in iron alkylphosphonate ester organogels

    Energy Technology Data Exchange (ETDEWEB)

    Grady, B.P. [Oklahoma Univ., Stillwater, OK (United States). School of Chemical, Biological and Materials Engineering; Ghosh, A.; Funkhouser, G.P. [Halliburton Energy Services, Houston, TX (United States)

    2007-07-01

    Fe{sup 3-} complexed organogel materials were investigated using x-ray absorption spectroscopy (XAS). The aim of the study was to determine the arrangement of atoms around the Fe-based organogels used in enhanced oil recovery (EOR). The study also aimed to determine why the gel properties were dependent on the manner in which the mixtures were both formed and handled. High and low temperature stoichiometric monoester and high temperature stoichiometric diester reactions were examined. Results of the study showed that the formation of organogels is dependent on the ratio of chelating phosphonate to the bridging phosphonate. Low viscosity gels prepared from a reaction of monoester at room temperature showed large increases in viscosity with the addition of aqueous ammonia. The XAS studies showed that the Fe was coordinated to 6 oxygen atoms, which attributed to oxygen atoms not covalently bonded to organic moieties. Differences in viscosity were attributed to the interactions between chelating groups. Ultraviolet (UV) absorption spectroscopy analyses suggested that chelating groups had significantly lower wavelengths than bridging groups. 25 refs., 2 tabs., 11 figs.

  8. Optical absorption, photoluminescence and structural analysis of CdS quantum dots in weak confinement

    Science.gov (United States)

    Mishra, Rakesh K.; Vedeshwar, A. G.; Tandon, R. P.

    2014-02-01

    The diffusion-controlled growth of CdS quantum dots (QDs) dispersed in a silicate glass matrix was investigated. It was found that the size of CdS QDs can be controlled by either heat treatment at various temperatures for a fixed duration or varying times at a constant temperature. Pastel yellow colored glass samples were obtained due to the presence of CdS petite crystals. X-ray diffraction (XRD) was used for determining the average dot size which varied from 3.8 to 30 nm. The typical quantum confinement effect was clearly observed from the blue shift measured in the optical absorption edge with decreasing dot size in the absorption spectroscopy. The band gap of CdS QDs ranges from 2.41 to 2.82 eV. Measured photoluminescence (PL) at an excitation wavelength of 350 nm showed the red shift of emission wavelength with increasing thermal treatment time and temperature in agreement with the increasing dot sizes. The half-width of PL spectra seems to indicate qualitatively the size distribution of dots and is consistent with the treatment parameters.

  9. Selective absorption and emission on magnetic transitions in low dimensional dielectric structures

    Science.gov (United States)

    Shugayev, Roman; Bermel, Peter

    2016-02-01

    Solid-state systems have potential advantages as platforms for manipulating spin states in several applications, such as quantum computing. Here, it is most desirable to utilize the zero phonon line (ZPL), since its corresponding states are partially shielded from loss and dephasing, but it often directly overlaps in frequency with broadened phonon sidebands at room temperature. The ZPL in solid-state spin systems, such as xenon vacancy centers in diamond and transition metal ions in crystals, is often magnetic dipole (MD), whereas the broadened phonon sideband is predominantly electric dipole (ED). In this letter, we numerically demonstrate a nanorod system that efficiently suppresses ED absorption, and furthermore allows selective detection of emitted radiation originating from MD transitions. The factor of suppression of electric absorption is 1.3 × 10 4 , while the factor of detected ED emission suppression is 20 in the plane. We also show that a nanoparticle suppresses ED emission by a factor of 12. This approach can allow nanoscale decoupling of ZPL from the phonon sidebands, thus facilitating the use of solid-state material systems with MD ZPL transitions for on-chip quantum applications.

  10. PREFACE: The 15th International Conference on X-ray Absorption Fine Structure (XAFS15)

    Science.gov (United States)

    Wu, Z. Y.

    2013-04-01

    The 15th International Conference on X-ray Absorption Fine Structure (XAFS15) was held on 22-28 July 2012 in Beijing, P. R. China. About 340 scientists from 34 countries attended this important international event. Main hall Figure 1. Main hall of XAFS15. The rapidly increasing application of XAFS to the study of a large variety of materials and the operation of the new SR source led to the first meeting of XAFS users in 1981 in England. Following that a further 14 International Conferences have been held. Comparing a breakdown of attendees according to their national origin, it is clear that participation is spreading to include attendees from more and more countries every year. The strategy of development in China of science and education is increasing quickly thanks to the large investment in scientific and technological research and infrastructure. There are three Synchrotron Radiation facilities in mainland China, Hefei Light Source (HLS) in the National Natural Science Foundation of China (NSRL), Beijing Synchrotron Radiation Facility (BSRF) in the Institute of High Energy Physics, and Shanghai Synchrotron Radiation Facility (SSRF) in the Shanghai Institute of Applied Physics. More than 10000 users and over 5000 proposals run at these facilities. Among them, many teams from the USA, Japan, German, Italy, Russia, and other countries. More than 3000 manuscript were published in SCI journals, including (incomplete) Science (7), Nature (10), Nature Series (7), PNAS (3), JACS (12), Angew. Chem. Int. Ed. (15), Nano Lett. (2), etc. In XAFS15, the participants contributed 18 plenary invited talks, 16 parallel invited talks, 136 oral presentations, 12 special talks, and 219 poster presentations. Wide communication was promoted in the conference halls, the classical banquet restaurant, and the Great Wall. Parallel hallCommunicationPoster room Figure 2. Parallel hallFigure 3. CommunicationFigure 4. Poster room This volume contains 136 invited and contributed papers

  11. Local structure studies of Fe2TeO6 using x-ray absorption spectroscopy

    Science.gov (United States)

    Singh, Harishchandra; Yadav, A. K.

    2016-05-01

    In the present study, we have performed EXAFS measurements on powder samples of Fe2TeO6 (FTO) to probe the local structure surrounding at the Fe site. The structural parameters (atomic coordination and lattice parameters) of FTO used for simulation of theoretical EXAFS spectra of the samples have been obtained from Rietveld refined structure on synchrotron X-ray Diffraction (SXRD) data. Quite similar and satisfactory structural parameters have been obtained from both the study, indicating goodness of synchrotron structural analysis over EXAFS analysis. SXRD and EXAFS results shows absence of any secondary phase proves current synthesis superior over reported techniques.

  12. Structural control of nonlinear optical absorption and refraction in dense metal nanoparticle arrays.

    Science.gov (United States)

    Kohlgraf-Owens, Dana C; Kik, Pieter G

    2009-08-17

    The linear and nonlinear optical properties of a composite containing interacting spherical silver nanoparticles embedded in a dielectric host are studied as a function of interparticle separation using three dimensional frequency domain simulations. It is shown that for a fixed amount of metal, the effective third-order nonlinear susceptibility of the composite chi((3))(omega) can be significantly enhanced with respect to the linear optical properties, due to a combination of resonant surface plasmon excitation and local field redistribution. It is shown that this geometry-dependent susceptibility enhancement can lead to an improved figure of merit for nonlinear absorption. Enhancement factors for the nonlinear susceptibility of the composite are calculated, and the complex nature of the enhancement factors is discussed.

  13. The Infrared Absorption Band and Vibronic Structure of the Nitrogen-Vacancy Center in Diamond

    CERN Document Server

    Kehayias, P; English, D; Fischer, R; Jarmola, A; Jensen, K; Leefer, N; Hemmer, P; Manson, N B; Budker, D

    2013-01-01

    The negatively charged nitrogen-vacancy (NV$^-$) color center in diamond has generated much interest for use in quantum technology. Despite the progress made in developing their applications, several questions about the basic properties of NV$^-$ centers remain unresolved. In particular, knowledge of the phonon modes of the $^1A_1$ electronic state is key for understanding the optical pumping process. Using pump-probe spectroscopy, we measured the phonon sideband of the ${^1}E\\rightarrow{^1}A_1$ electronic transition in the NV$^-$ center. From this we calculated the ${^1}E\\rightarrow{^1}A_1$ one-phonon absorption spectrum and found it to differ from that of the ${^3}E\\rightarrow{^3}A_2$ transition.

  14. Electronic structure of fluorinated multiwalled carbon nanotubes studied using x-ray absorption and photoelectron spectroscopy

    Science.gov (United States)

    Brzhezinskaya, M. M.; Muradyan, V. E.; Vinogradov, N. A.; Preobrajenski, A. B.; Gudat, W.; Vinogradov, A. S.

    2009-04-01

    This paper presents the results of combined investigation of the chemical bond formation in fluorinated multiwalled carbon nanotubes (MWCNTs) with different fluorine contents (10-55wt%) and reference compounds (highly oriented pyrolytic graphite crystals and “white” graphite fluoride) using x-ray absorption and photoelectron spectroscopy at C1s and F1s thresholds. Measurements were performed at BESSY II (Berlin, Germany) and MAX-laboratory (Lund, Sweden). The analysis of the soft x-ray absorption and photoelectron spectra points to the formation of covalent chemical bonding between fluorine and carbon atoms in the fluorinated nanotubes. It was established that within the probing depth (˜15nm) of carbon nanotubes, the process of fluorination runs uniformly and does not depend on the fluorine concentration. In this case, fluorine atoms interact with MWCNTs through the covalent attachment of fluorine atoms to graphene layers of the graphite skeleton (phase 1) and this bonding is accompanied by a change in the hybridization of the 2s and 2p valence electron states of the carbon atom from the trigonal (sp2) to tetrahedral (sp3) hybridization and by a large electron transfer between carbon an fluorine atoms. In the MWCNT near-surface region the second fluorine-carbon phase with weak electron transfer is formed; it is located mainly within two or three upper graphene monolayers, and its contribution becomes much poorer as the probing depth of fluorinated multiwalled carbon nanotubes (F-MWCNTs) increases. The defluorination process of F-MWCNTs on thermal annealing has been investigated. The conclusion has been made that F-MWCNT defluorination without destruction of graphene layers is possible.

  15. X-ray Absorption Spectroscopy Characterization of Electrochemical Processes in Renewable Energy Storage and Conversion Devices

    Energy Technology Data Exchange (ETDEWEB)

    Farmand, Maryam [George Washington Univ., Washington, DC (United States)

    2013-05-19

    The development of better energy conversion and storage devices, such as fuel cells and batteries, is crucial for reduction of our global carbon footprint and improving the quality of the air we breathe. However, both of these technologies face important challenges. The development of lower cost and better electrode materials, which are more durable and allow more control over the electrochemical reactions occurring at the electrode/electrolyte interface, is perhaps most important for meeting these challenges. Hence, full characterization of the electrochemical processes that occur at the electrodes is vital for intelligent design of more energy efficient electrodes. X-ray absorption spectroscopy (XAS) is a short-range order, element specific technique that can be utilized to probe the processes occurring at operating electrode surfaces, as well for studying the amorphous materials and nano-particles making up the electrodes. It has been increasingly used in recent years to study fuel cell catalysts through application of the and #916; and mgr; XANES technique, in combination with the more traditional X-ray Absorption Near Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) techniques. The and #916; and mgr; XANES data analysis technique, previously developed and applied to heterogeneous catalysts and fuel cell electrocatalysts by the GWU group, was extended in this work to provide for the first time space resolved adsorbate coverages on both electrodes of a direct methanol fuel cell. Even more importantly, the and #916; and mgr; technique was applied for the first time to battery relevant materials, where bulk properties such as the oxidation state and local geometry of a cathode are followed.

  16. Parsec-scale H I absorption structure in a low-redshift galaxy seen against a compact symmetric object

    Science.gov (United States)

    Biggs, A. D.; Zwaan, M. A.; Hatziminaoglou, E.; Péroux, C.; Liske, J.

    2016-11-01

    We present global VLBI observations of the 21-cm transition of atomic hydrogen seen in absorption against the radio source J0855+5751. The foreground absorber (SDSS J085519.05+575140.7) is a dwarf galaxy at z = 0.026. As the background source is heavily resolved by VLBI, the data allow us to map the properties of the foreground H I gas with a spatial resolution of 2 pc. The absorbing gas corresponds to a single coherent structure with an extent >35 pc, but we also detect significant and coherent variations, including a change in the H I optical depth by a factor of 5 across a distance of ≲ 6 pc. The large size of the structure provides support for the Heiles & Troland model of the interstellar medium, as well as its applicability to external galaxies. The large variations in H I optical depth also suggest that caution should be applied when interpreting TS measurements from radio-detected DLAs. In addition, the distorted appearance of the background radio source is indicative of a strong jet-cloud interaction in its host galaxy. We have measured its redshift (z = 0.541 86) using optical spectroscopy on the William Herschel Telescope and this confirms that J0855+5751 is an FR II radio source with a physical extent of compact symmetric object. These sources often show absorption associated with the host galaxy and we suggest that both H I and OH should be searched for in J0855+5751.

  17. Electronic structure of nitinol surfaces oxidized by low-energy ion bombardment

    Energy Technology Data Exchange (ETDEWEB)

    Petravic, M., E-mail: mpetravic@phy.uniri.hr; Varasanec, M.; Peter, R.; Kavre, I. [Department of Physics and Center for Micro and Nano Sciences and Technologies, University of Rijeka, 51000 Rijeka (Croatia); Metikos-Hukovic, M. [Department of Electrochemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, 10000 Zagreb (Croatia); Yang, Y.-W. [National Synchrotron Radiation Research Center, Hsinchu 30077, Taiwan (China)

    2014-06-28

    We have studied the electronic structure of nitinol exposed to low-energy oxygen-ion bombardment, using x-ray photoemission spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy. XPS spectra reveal a gradual transformation of nitinol surfaces into TiO{sub 2} with increased dose of implanted oxygen. No oxidation of Ni atoms has been detected. NEXAFS spectra around O K-edge and Ti L{sub 2,3}-edge, reflecting the element-specific partial density of empty electronic states, exhibit features, which can be attributed to the creation of molecular orbitals, crystal field splitting, and the absence of long-range order, characteristic of the amorphous TiO{sub 2}. Based on these results, we discuss the oxidation kinetics of nitinol under low-energy oxygen-ion bombardment.

  18. Electronic structure of nitinol surfaces oxidized by low-energy ion bombardment

    Science.gov (United States)

    Petravic, M.; Varasanec, M.; Peter, R.; Kavre, I.; Metikos-Hukovic, M.; Yang, Y.-W.

    2014-06-01

    We have studied the electronic structure of nitinol exposed to low-energy oxygen-ion bombardment, using x-ray photoemission spectroscopy (XPS) and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy. XPS spectra reveal a gradual transformation of nitinol surfaces into TiO2 with increased dose of implanted oxygen. No oxidation of Ni atoms has been detected. NEXAFS spectra around O K-edge and Ti L2,3-edge, reflecting the element-specific partial density of empty electronic states, exhibit features, which can be attributed to the creation of molecular orbitals, crystal field splitting, and the absence of long-range order, characteristic of the amorphous TiO2. Based on these results, we discuss the oxidation kinetics of nitinol under low-energy oxygen-ion bombardment.

  19. In situ X-ray absorption fine structure studies on the structure of nickel phosphide catalyst supported on K-USY

    CERN Document Server

    Kawai, T; Suzuki, S

    2003-01-01

    Local structure around Ni in a nickel phosphide catalyst supported on K-USY was investigated by an situ X-ray absorption fine structure (XAFS) method during the reduction process of the catalyst and the hydrodesulfurization (HDS) reaction of thiophene. In the passivated sample, Ni phosphide was partially oxidized but after the reduction, 1.1 nm diameter Ni sub 2 P particles were formed with Ni-P and Ni-Ni distances at 0.218 and 0.261 nm, respectively, corresponding to those of bulk Ni sub 2 P. In situ XAFS cleary revealed that the Ni sub 2 P structure was stable under reaction conditions and was an active structure for the HDS process.

  20. Structural Characterization of 1,1,3,3-Tetramethylguanidinium Chloride Ionic Liquid by Reversible SO2 Gas Absorption

    DEFF Research Database (Denmark)

    Berg, Rolf W.; Harris, Pernille; Riisager, Anders;

    2013-01-01

    A unique new ionic liquid−gas adduct solid state compound formed between 1,1,3,3-tetramethylguanidinium chloride ([tmgH]Cl) and sulfur dioxide has been characterized by X-ray diffraction and Raman spectroscopy. The structure contains SO2 molecules of near normal structure kept at their positions...... of [tmgH]Cl at 1 bar of SO2 and at room temperature. However, part of the absorbed SO2 was liberated during the crystallization, probably because the crystal only accommodates one molecule of SO2 per [tmgH]Cl. The nature of the high absorption capacity of [tmgH]Cl as well as of the homologous compounds...

  1. Linear optical absorption spectra of mesoscopic structures in intense THz fields: Free-particle properties

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Jauho, Antti-Pekka

    1998-01-01

    nonequilibrium mesoscopic structures. We show that a blueshift occurs and sidebands appear in bulklike structures, i.e., the dynamical Franz-Keldysh effect [A.-P. Jauho and K. Johnsen, Phys. Rev. Lett. 76, 4576 (1996)]. An analytic calculation leads to the prediction that in the case of superlattices distinct...

  2. Atomic Resolution Mapping of the Excited-State Electronic Structure of Cu2O with Time-Resolved X-Ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hillyard, Patrick B.; Kuchibhatla, Satyanarayana V N T; Glover, T. E.; Hertlein, M. P.; Huse, N.; Nachimuthu, Ponnusamy; Saraf, Laxmikant V.; Thevuthasan, Suntharampillai; Gaffney, Kelly J.

    2009-09-29

    We have used time-resolved soft x-ray spectroscopy to investigate the electronic structure of optically excited cuprous oxide at the O K-edge and the Cu L3-edge. The 400 nm optical excitation shifts the Cu and O absorptions to lower energy, but does not change the integrated x-ray absorption significantly for either edge. The constant integrated x-ray absorption cross-section indicates that that the conduction band and valence band edges have very similar Cu 3d and O 2p orbital contributions. The 2.1 eV optical band gap of Cu2O significantly exceeds the one eV shift in the Cu L3- and O K-edges absorption edges induced by optical excitation, demonstrating the importance of core-hole excitonic effects and valence electron screening in the x-ray absorption process.

  3. Rapid Mapping of Lithiation Dynamics in Transition Metal Oxide Particles with Operando X-ray Absorption Spectroscopy

    Science.gov (United States)

    Nowack, Lea; Grolimund, Daniel; Samson, Vallerie; Marone, Federica; Wood, Vanessa

    2016-01-01

    Since the commercialization of lithium ion batteries (LIBs), layered transition metal oxides (LiMO2, where M = Co, Mn, Ni, or mixtures thereof) have been materials of choice for LIB cathodes. During cycling, the transition metals change their oxidation states, an effect that can be tracked by detecting energy shifts in the X-ray absorption near edge structure (XANES) spectrum. X-ray absorption spectroscopy (XAS) can therefore be used to visualize and quantify lithiation kinetics in transition metal oxide cathodes; however, in-situ measurements are often constrained by temporal resolution and X-ray dose, necessitating compromises in the electrochemistry cycling conditions used or the materials examined. We report a combined approach to reduce measurement time and X-ray exposure for operando XAS studies of lithium ion batteries. A highly discretized energy resolution coupled with advanced post-processing enables rapid yet reliable identification of the oxidation state. A full-field microscopy setup provides sub-particle resolution over a large area of battery electrode, enabling the oxidation state within many transition metal oxide particles to be tracked simultaneously. Here, we apply this approach to gain insights into the lithiation kinetics of a commercial, mixed-metal oxide cathode material, nickel cobalt aluminium oxide (NCA), during (dis)charge and its degradation during overcharge. PMID:26908198

  4. X-ray absorption spectroscopy investigation of surface redox transformations of thallium and chromium on colloidal mineral oxides

    Energy Technology Data Exchange (ETDEWEB)

    Bidoglio, G.; Gibson, P.N.; O' Gorman, M. (Commission of the European Communities, Ispra (CEC)); Roberts, K.J. (Univ. of Strathclyde, Glasgow (United Kingdom) SERC Daresbury Lab., Warrington (United Kingdom))

    1993-05-01

    Examination of the adsorption mechanism of Tl and Cr on selected mineral oxides was carried out by X-ray Absorption Spectroscopy (XAS) using synchrotron radiation. Information on the oxidation states of surface bound species was obtained from the low energy side of XAS spectra, the XANES (X-ray Absorption Near Edge Structure) region. Surface precipitation of Tl[sub 2]O[sub 3](s) was found to take place on [delta]-MnO[sub 2](s) as a result of Tl(I) sorption and oxidation at the mineral surface. Adsorption of chromates on [alpha]-FeOOH(s) containing very small amounts of ferrous ions was observed to be followed by partial reduction to Cr(III). The experimental results confirm the potential for MnO[sub 2(s)] inclusions in soils and aquifer materials to act as a sink for Tl species. Surface oxidation of Tl(I) followed by precipitation of Tl(III) compounds may reduce the mobilization rate of the metal leading to local accumulation phenomena. Direct evidence was provided for the reduction of Cr(VI) to Cr(III) on an Fe(II)-containing goethite under oxygenated conditions. XANES appears to be a very suitable technique for the elucidation at a molecular level of surface redox reactions, which may not be easily distinguished for physi- or chemi-sorption o the basis of macroscopic measurements. 46 refs., 4 figs.

  5. Rapid Mapping of Lithiation Dynamics in Transition Metal Oxide Particles with Operando X-ray Absorption Spectroscopy.

    Science.gov (United States)

    Nowack, Lea; Grolimund, Daniel; Samson, Vallerie; Marone, Federica; Wood, Vanessa

    2016-02-24

    Since the commercialization of lithium ion batteries (LIBs), layered transition metal oxides (LiMO2, where M = Co, Mn, Ni, or mixtures thereof) have been materials of choice for LIB cathodes. During cycling, the transition metals change their oxidation states, an effect that can be tracked by detecting energy shifts in the X-ray absorption near edge structure (XANES) spectrum. X-ray absorption spectroscopy (XAS) can therefore be used to visualize and quantify lithiation kinetics in transition metal oxide cathodes; however, in-situ measurements are often constrained by temporal resolution and X-ray dose, necessitating compromises in the electrochemistry cycling conditions used or the materials examined. We report a combined approach to reduce measurement time and X-ray exposure for operando XAS studies of lithium ion batteries. A highly discretized energy resolution coupled with advanced post-processing enables rapid yet reliable identification of the oxidation state. A full-field microscopy setup provides sub-particle resolution over a large area of battery electrode, enabling the oxidation state within many transition metal oxide particles to be tracked simultaneously. Here, we apply this approach to gain insights into the lithiation kinetics of a commercial, mixed-metal oxide cathode material, nickel cobalt aluminium oxide (NCA), during (dis)charge and its degradation during overcharge.

  6. Large Scale Structure in Absorption: Gas within and around Galaxy Voids

    CERN Document Server

    Tejos, Nicolas; Crighton, Neil H M; Theuns, Tom; Altay, Gabriel; Finn, Charles W

    2012-01-01

    We investigate the properties of the HI Ly-a absorption systems (Ly-a forest) within and around galaxy voids at z99% c.l.) of Ly-a systems at the edges of galaxy voids with respect to a random distribution, on ~5 h^{-1} Mpc scales. We find no significant difference in the number of systems inside voids with respect to the random expectation. We report differences between both column density (N_{HI}) and Doppler parameter (b_{HI}) distributions of Ly-a systems found inside and at the edge of galaxy voids at the >98% and >90% c.l. respectively. Low density environments (voids) have smaller values for both N_{HI} and b_{HI} than higher density ones (edges of voids). These trends are theoretically expected and also found in GIMIC, a state-of-the-art hydrodynamical simulation. Our findings are consistent with a scenario of at least three types of Ly-alpha: (1) containing embedded galaxies and so directly correlated with galaxies (referred as `halo-like'), (2) correlated with galaxies only because they lie in the s...

  7. Small-scale structure in the interstellar medium: time-varying interstellar absorption towards {\\kappa} Velorum

    CERN Document Server

    Smith, Keith T; Cordiner, Martin A; Sarre, Peter J; Smith, Arfon M; Bell, Tom A; Viti, Serena

    2012-01-01

    Ultra-high spectral resolution observations of time-varying interstellar absorption towards {\\kappa} Vel are reported, using the Ultra-High Resolution Facility on the Anglo-Australian Telescope. Detections of interstellar Ca I, Ca II, K I, Na I and CH are obtained, whilst an upper limit on the column density is reported for C_2. The results show continued increases in column densities of K I and Ca I since observations ~ 4 yr earlier, as the transverse motion of the star carried it ~ 10 AU perpendicular to the line of sight. Line profile models are fitted to the spectra and two main narrow components (A & B) are identified for all species except CH. The column density N(K I) is found to have increased by 82 +10-9 % between 1994 and 2006, whilst N(Ca I) is found to have increased by 32 +- 5 % over the shorter period of 2002-2006. The line widths are used to constrain the kinetic temperature to T_k,A 7 * 10^3 cm^-3 and n_B > 2 * 10^4 cm^-3. Calcium depletions are estimated from the Ca I / K I ratio. Compar...

  8. Difluorenyl carbo-Benzenes: Synthesis, Electronic Structure, and Two-Photon Absorption Properties of Hydrocarbon Quadrupolar Chromophores.

    Science.gov (United States)

    Baglai, Iaroslav; de Anda-Villa, Manuel; Barba-Barba, Rodrigo M; Poidevin, Corentin; Ramos-Ortíz, Gabriel; Maraval, Valérie; Lepetit, Christine; Saffon-Merceron, Nathalie; Maldonado, José-Luis; Chauvin, Remi

    2015-09-28

    The synthesis, crystal and electronic structures, and one- and two-photon absorption properties of two quadrupolar fluorenyl-substituted tetraphenyl carbo-benzenes are described. These all-hydrocarbon chromophores, differing in the nature of the linkers between the fluorenyl substituents and the carbo-benzene core (C-C bonds for 3 a, C-C=C-C expanders for 3 b), exhibit quasi-superimposable one-photon absorption (1PA) spectra but different two-photon absorption (2PA) cross-sections σ2PA. Z-scan measurements (under NIR femtosecond excitation) indeed showed that the C≡C expansion results in an approximately twofold increase in the σ2PA value, from 336 to 656 GM (1 GM = 10(-50) cm(4) s molecule(-1) photon(-1)) at λ = 800 nm. The first excited states of Au and Ag symmetry accounting for 1PA and 2PA, respectively, were calculated at the TDDFT level of theory and used for sum-over-state estimations of σ2PA(λi), in which λi = 2 hc/Ei, h is Planck's constant, c is the speed of light, and Ei is the energy of the 2PA-allowed transition. The calculated σ2PA values of 227 GM at 687 nm for 3 a and 349 GM at 708 nm for 3 b are in agreement with the Z-scan results.

  9. Tomographic x-ray absorption spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Schroer, C. G.; Kuhlmann, M.; Gunzler, T. F.; Lengeler, B.; Richwin, M.; Griesebock, B.; Lutzenkirchen-Hecht, D.; Frahm, R.; Ziegler, E.; Mashayekhi, A.; Haeffner, D. R.; Grunwaldt, J. -D.; Baiker, A.; Experimental Facilities Division (APS); Aachen Univ.; HASYLAB at DESY; Bergische Univ. Wuppertal; ESRF; Inst. for Chemical and Bioengineering

    2004-01-01

    Hard x-ray absorption spectroscopy is combined with scanning microtomography to reconstruct full near edge spectra of an elemental species at each point on an arbitrary virtual section through a sample. These spectra reveal the local concentration of different chemical compounds of the absorbing element inside the sample and give insight into the oxidation state and the local projected free density of states. The method is implemented by combining a quick scanning monochromator and data acquisition system with a scanning microprobe setup based on refractive x-ray lenses. The full XANES spectra reconstructed at each point of the tomographic slice allow one to detect slight variations in concentration of the chemical compounds, such as Cu and Cu(I){sub 2}O.

  10. Effects of Organic Molecules with Different Structures and Absorption Bandwidth on Modulating Photoresponse of MoS2 Photodetector.

    Science.gov (United States)

    Huang, Yanmin; Zheng, Wei; Qiu, Yunfeng; Hu, PingAn

    2016-09-01

    Organic dye molecules possessing modulated optical absorption bandwidth and molecular structures can be utilized as sensitizing species for the enhancement of photodetector performance of semiconductor via photoinduced charge transfer mechanism. MoS2 photodetector were modified by drop-casting of methyl orange (MO), rhodamine 6G (R6G), and methylene blue (MB) with different molecular structures and extinction coefficients, and enhanced photodetector performance in terms of photocurrent, photoresponsity, photodetectivity, and external quantum efficiency were obtained after modification of MO, R6G, and MB, respectively. Furthermore, dyes showed different modulating abilities for photodetector performance after combination with MoS2, mainly due to the variation of molecular structures and optical absorption bandwidth. Among tested dyes, deposition of MB onto monolayer MoS2 grown by CVD resulted in photocurrent ∼20 times as high as pristine MoS2 due to favorable photoinduced charge transfer of photoexcited electrons from flat MB molecules to the MoS2 layer. Meanwhile, the corresponding photoresponsivity, photodetectivity, and an external quantum efficiency are 9.09 A W(1-), 2.2 × 10(11) Jones, 1729% at 610 nm, respectively. Photoinduced electron-transfer measurements of the pristine MoS2 and dye-modified MoS2 indicated the n-doping effect of dye molecules on the MoS2. Additionally, surface-enhanced Raman measurements also confirmed the direct correlation with charge transfer between organic dyes and MoS2 taking into account the chemically enhanced Raman scattering mechanism. Present work provides a new clue for the manipulation of high-performance of two-dimensional layered semiconductor-based photodetector via the combination of organic dyes.

  11. Structural properties of zinc oxide and titanium dioxide nanoparticles prepared by chemical vapor synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Akgul, Guvenc, E-mail: guvencakgul@gmail.com [Bor Vocational School, Nigde University, 51700 Nigde (Turkey); Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Akgul, Funda Aksoy [Physics Department, Nigde University, 51240 Nigde (Turkey); Attenkofer, Klaus [Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States); Winterer, Markus [Nanoparticle Process Technology, Department of Engineering Sciences, and Center for NanoIntegration Duisburg-Essen, CeNIDE, University of Duisburg-Essen (Germany)

    2013-03-25

    Highlights: ► Local structure determination of ZnO and TiO{sub 2} nanostructures by XANES and EXAFS. ► Zn K and Ti K absorption edge XANES investigations of nanopowder samples. ► Investigation of pre-edge peak features of TiO{sub 2} nanosamples. ► Obtaining of local structure parameters of nano ZnO and TiO{sub 2} using EXAFS. ► Good agreement of EXAFS results and crystal structure datas. -- Abstract: Transition metal (TM) oxides provide a wide range of functional materials especially when nanostructured. Titanium dioxide (TiO{sub 2}) and wurtzite type zinc oxide (ZnO) nanostructured materials were fabricated by chemical vapor synthesis (CVS). Crystal and local structures of the prepared nanosamples were ascertained using X-ray diffraction (XRD), X-ray absorption near edge structure (XANES), and extended X-ray absorption fine structure (EXAFS) techniques. Based on the XRD data, a second phase(s) was not found in both samples. A single wurtzite and anatase type structures were observed in ZnO and TiO{sub 2} nanosamples, respectively. Ti K pre-edge features of XANES spectrum indicated the presence of sixfold coordinated Ti in TiO{sub 2} nanosamples. The results showed that CVS is quite useful method to produce high crystalline nanoparticles.

  12. Precise limits on cosmological variability of the fine-structure constant with zinc and chromium quasar absorption lines

    CERN Document Server

    Murphy, Michael T; Prochaska, J Xavier

    2016-01-01

    The strongest transitions of Zn and CrII are the most sensitive to relative variations in the fine-structure constant ($\\Delta\\alpha/\\alpha$) among the transitions commonly observed in quasar absorption spectra. They also lie within just 40 \\AA\\ of each other (rest frame), so they are resistant to the main systematic error affecting most previous measurements of $\\Delta\\alpha/\\alpha$: long-range distortions of the wavelength calibration. While Zn and CrII absorption is normally very weak in quasar spectra, we obtained high signal-to-noise, high-resolution echelle spectra from the Keck and Very Large Telescopes of 9 rare systems where it is strong enough to constrain $\\Delta\\alpha/\\alpha$ from these species alone. These provide 12 independent measurements (3 quasars were observed with both telescopes) at redshifts 1.0--2.4, 11 of which pass stringent reliability criteria. These 11 are all consistent with $\\Delta\\alpha/\\alpha=0$ within their individual uncertainties of 3.5--13 parts per million (ppm), with a we...

  13. Optimized absorption of solar radiations in nano-structured thin films of crystalline silicon via a genetic algorithm

    Science.gov (United States)

    Mayer, Alexandre; Muller, Jérôme; Herman, Aline; Deparis, Olivier

    2015-08-01

    We developed a genetic algorithm to achieve optimal absorption of solar radiation in nano-structured thin films of crystalline silicon (c-Si) for applications in photovoltaics. The device includes on the front side a periodic array of inverted pyramids, with conformal passivation layer (a-Si:H or AlOx) and anti-reflection coating (SiNx). The device also includes on the back side a passivation layer (a-Si:H) and a flat reflector (ITO and Ag). The geometrical parameters of the inverted pyramids as well as the thickness of the different layers must be adjusted in order to maximize the absorption of solar radiations in the c-Si. The genetic algorithm enables the determination of optimal solutions that lead to high performances by evaluating only a reduced number of parameter combinations. The results achieved by the genetic algorithm for a 40μm thick c-Si lead to short-circuit currents of 37 mA/cm2 when a-Si:H is used for the front-side passivation and 39.1 mA/cm2 when transparent AlOx is used instead.

  14. A Comparative Study of Molecular Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of Some Antiplatelet Drugs

    Directory of Open Access Journals (Sweden)

    Milan Remko

    2016-03-01

    Full Text Available Theoretical chemistry methods have been used to study the molecular properties of antiplatelet agents (ticlopidine, clopidogrel, prasugrel, elinogrel, ticagrelor and cangrelor and several thiol-containing active metabolites. The geometries and energies of most stable conformers of these drugs have been computed at the Becke3LYP/6-311++G(d,p level of density functional theory. Computed dissociation constants show that the active metabolites of prodrugs (ticlopidine, clopidogrel and prasugrel and drugs elinogrel and cangrelor are completely ionized at pH 7.4. Both ticagrelor and its active metabolite are present at pH = 7.4 in neutral undissociated form. The thienopyridine prodrugs ticlopidine, clopidogrel and prasugrel are lipophilic and insoluble in water. Their lipophilicity is very high (about 2.5–3.5 logP values. The polar surface area, with regard to the structurally-heterogeneous character of these antiplatelet drugs, is from very large interval of values of 3–255 Å2. Thienopyridine prodrugs, like ticlopidine, clopidogrel and prasugrel, with the lowest polar surface area (PSA values, exhibit the largest absorption. A high value of polar surface area (PSA of cangrelor (255 Å2 results in substantial worsening of the absorption in comparison with thienopyridine drugs.

  15. Synthesis and water absorption transport mechanism of a pH-sensitive polymer network structured on vinyl-functionalized pectin.

    Science.gov (United States)

    Guilherme, Marcos R; Moia, Thais A; Reis, Adriano V; Paulino, Alexandre T; Rubira, Adley F; Mattoso, Luiz H C; Muniz, Edvani C; Tambourgi, Elias B

    2009-01-12

    Polysaccharide-structured copolymer hydrogel having excellent pH-sensitivity was developed from N,N-dimethylacrylamide (DMAc) and vinyl-functionalized Pectin (Pec). The Pec was vinyl-functionalized by way of chemical reaction with glycidyl metacrylate (GMA) in water under acidic and thermal stimuli. 13C NMR, 1H NMR, and FT-IR spectra revealed that the vinyl groups coming from the GMA were attached onto backbone of the polysaccharide. The hydrogels were obtained by polymerization of the Pec-vinyl with the DMAc. 13C-CP/MAS NMR and FTIR spectra confirmed that the gelling process occurred by way of the vinyl groups attached on Pec-vinyl backbone. The values of apparent swelling rate constant (k) decreased appreciably for pH greater than 6, demonstrating the swelling process of the hydrogel becomes slower at more alkaline conditions. There was an increase of diffusional exponent (n) with increasing pH of the surrounding liquid. This means the water absorption profile becomes more dependent on the polymer relaxation in basified swelling media. In this condition, a longer water absorption half-time (t1/2) was verified, suggesting the polymer relaxation mechanism of the hydrogel would have a considerable effect on the t1/2.

  16. High-precision limit on variation in the fine-structure constant from a single quasar absorption system

    CERN Document Server

    Kotuš, Srđan M; Carswell, Robert F

    2016-01-01

    The brightest southern quasar above redshift $z=1$, HE 0515$-$4414, with its strong intervening metal absorption-line system at $z_{abs}=1.1508$, provides a unique opportunity to precisely measure or limit relative variations in the fine-structure constant ($\\Delta\\alpha/\\alpha$). A variation of just $\\sim$3 parts per million (ppm) would produce detectable velocity shifts between its many strong metal transitions. Using new and archival observations from the Ultraviolet and Visual Echelle Spectrograph (UVES) we obtain an extremely high signal-to-noise ratio spectrum (peaking at S/N $\\approx250$ pix$^{-1}$). This provides the most precise measurement of $\\Delta\\alpha/\\alpha$ from a single absorption system to date, $\\Delta\\alpha/\\alpha=-1.42\\pm0.55_{\\rm stat}\\pm0.65_{\\rm sys}$ ppm, comparable with the precision from previous, large samples of $\\sim$150 absorbers. The largest systematic error in all (but one) previous similar measurements, including the large samples, was long-range distortions in the wavelengt...

  17. Structural characterization of vanadium oxide catalysts supported on nanostructured silica SBA-15 using X-ray absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    Walter Anke

    2010-02-01

    Full Text Available Abstract The local structure of vanadium oxide supported on nanostructured SiO2 (VxOy/SBA-15 was investigated by in situ X-ray absorption spectroscopy (XAS. Because the number of potential parameters in XAS data analysis often exceeds the number of "independent" parameters, evaluating the reliability and significance of a particular fitting procedure is mandatory. The number of independent parameters (Nyquist may not be sufficient. Hence, in addition to the number of independent parameters, a novel approach to evaluate the significance of structural fitting parameters in XAS data analysis is introduced. Three samples with different V loadings (i.e. 2.7 wt %, 5.4 wt %, and 10.8 wt % were employed. Thermal treatment in air at 623 K resulted in characteristic structural changes of the V oxide species. Independent of the V loading, the local structure around V centers in dehydrated VxOy/SBA-15 corresponded to an ordered arrangement of adjacent V2O7 units. Moreover, the V2O7 units were found to persist under selective oxidation reaction conditions.

  18. Nano-Structured Gratings for Improved Light Absorption Efficiency in Solar Cells

    Directory of Open Access Journals (Sweden)

    Farzaneh Fadakar Masouleh

    2016-09-01

    Full Text Available Due to the rising power demand and substantial interest in acquiring green energy from sunlight, there has been rapid development in the science and technology of photovoltaics (PV in the last few decades. Furthermore, the synergy of the fields of metrology and fabrication has paved the way to acquire improved light collecting ability for solar cells. Based on recent studies, the performance of solar cell can improve due to the application of subwavelength nano-structures which results in smaller reflection losses and better light manipulation and/or trapping at subwavelength scale. In this paper, we propose a numerical optimization technique to analyze the reflection losses on an optimized GaAs-based solar cell which is covered with nano-structured features from the same material. Using the finite difference time domain (FDTD method, we have designed, modelled, and analyzed the performance of three different arrangements of periodic nano-structures with different pitches and heights. The simulated results confirmed that different geometries of nano-structures behave uniquely towards the impinging light.

  19. Total synthesis, structure, and oral absorption of a thiazole cyclic peptide, sanguinamide A

    DEFF Research Database (Denmark)

    Nielsen, Daniel S; Hoang, Huy N; Lohman, Rink-Jan;

    2012-01-01

    The first total synthesis and three-dimensional solution structure are reported for sanguinamide A, a thiazole-containing cyclic peptide from the sea slug H. sanguineus. Solution phase fragment synthesis, solid phase fragment assembly, and solution macrocyclization were combined to give (1) in 10...

  20. An in situ cell for characterization of solids by soft x-ray absorption

    Science.gov (United States)

    Drake, Ian J.; Liu, Teris C. N.; Gilles, Mary; Tyliszczak, Tolek; Kilcoyne, A. L. David; Shuh, David K.; Mathies, Richard A.; Bell, Alexis T.

    2004-10-01

    A cell has been designed and fabricated for in situ characterization of catalysts and environmental materials using soft x-ray absorption spectroscopy and spectromicroscopy at photon energies above 250 eV. "Lab-on-a-chip" technologies were used to fabricate the cell on a glass wafer. The sample compartment is 1.0 mm in diameter and has a gas path length of 0.8 mm to minimize x-ray absorption in the gas phase. The sample compartment can be heated to 533 K by an Al resistive heater and gas flows up to 5.0 cm3 min-1 can be supplied to the sample compartment through microchannels. The performance of the cell was tested by acquiring Cu L3-edge x-ray appearance near-edge structure (XANES) data during the reduction and oxidation of a silica-supported Cu catalyst using the beam line 11.0.2 scanning transmission x-ray microscope (STXM) at the Advanced Light Source of Lawrence Berkeley National Laboratory (Berkeley, CA). Two-dimensional images of individual catalyst particles were recorded at photon energies between 926 and 937 eV, the energy range in which the Cu(II) and Cu(I) L3 absorption edges are observed. Oxidation state specific images of the catalyst clearly show the disappearance of Cu(II) species during the exposure of the oxidized sample to 4% CO in He while increasing the temperature from 308 to 473 K. Reoxidation restores the intensity of the image associated with Cu(II). Cu L3-edge XANES spectra obtained from stacks of STXM images show that with increasing temperature the Cu(II) peak intensity decreases as the Cu(I) peak intensity increases.

  1. NEXAFS study of electronic and atomic structure of active layer in Al/indium tin oxide/TiO2 stack during resistive switching.

    Science.gov (United States)

    Filatova, Elena; Konashuk, Aleksei; Petrov, Yuri; Ubyivovk, Evgeny; Sokolov, Andrey; Selivanov, Andrei; Drozd, Victor

    2016-01-01

    We have studied the stability of the resistive switching process in the Al/(In2O3)0.9(SnO2)0.1/TiO2 assembly grown by atomic layer deposition. Besides electrical characterization the effect of electric field on the atomic electronic structure of the TiO2 layer was studied using near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The region of the current instability in the I-V characteristics was revealed. Presumably this current instability is supported by the amorphous structure of the TiO2 film but is initiated by the surface morphology of the Al substrate. A formation of the O2 molecules was established which occurs specifically in the region of the current instability that is a result of electrical Joule heating manifestation.

  2. Structural, electronic and magnetic properties of ErFeMn and ErFeMnH{sub 4.7} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Mylswamy, S [Department of Chemistry, National Taiwan University, Taipei, Taiwan 106 (China); Drozd, V [Department of Chemistry, National Taiwan University, Taipei, Taiwan 106 (China); Liu, R S [Department of Chemistry, National Taiwan University, Taipei, Taiwan 106 (China); Bagkar, N C [Department of Chemistry, National Taiwan University, Taipei, Taiwan 106 (China); Chou, C C [Department of Physics, National Sun Yat-Shen University, Kaoshiung 804, Taiwan (China); Sun, C P [Department of Physics, National Sun Yat-Shen University, Kaoshiung 804, Taiwan (China); Yang, H D [Department of Physics, National Sun Yat-Shen University, Kaoshiung 804, Taiwan (China); Paul-Boncour, V [Chimie Metallurgique des Terres Rares, Institut de Chimie et des Materiaux de Paris Est, Centre National de la Recherche Scientifique, 2-8 rue H Dunant, 94320 Cedex (France); Marchuk, I [Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw (Poland); Filipek, S M [Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw (Poland); Sheu, H-S [National Synchrotron Radiation Research Center, Hsinchu, Taiwan 300 (China); Jang, L-Y [National Synchrotron Radiation Research Center, Hsinchu, Taiwan 300 (China)

    2007-08-15

    ErFeMn intermetallic alloy after exposure to high hydrogen pressure transformed into the ErFeMnH{sub 4.7} hydride. Both parent material and hydride were investigated for their structural, electronic and magnetic properties by synchrotron XRD (x-ray diffraction), XANES (x-ray absorption near edge structure) and SQUID (superconducting quantum interference device), respectively. Hydrogenation did not change the structure symmetry but caused large expansion of the lattice parameters. Mn and Fe K-edge XANES study of the parent alloy and its hydride reveals that charge on both Mn and Fe atoms remains the same and slightly increases after hydrogenation. Hydrogenation of ErFeMn alloy also caused decrease in the magnetic moment.

  3. Synchrotron X-ray Absorption and In Vitro Bioactivity of Magnetic Macro/Mesoporous Bioactive Glasses

    Directory of Open Access Journals (Sweden)

    Thanida Charoensuk

    2015-12-01

    Full Text Available Iron oxides in macro/mesoporous bioactive glasses were characterized by synchrotron X-ray absorption near edge structure (XANES spectroscopy. This magnetic phase was introduced by adding Fe(NO33 9H2O during the sol-gel synthesis. The obtained bioactive glass scaffolds exhibited superparamagnetism, in which the magnetization was increased with the increase in the Fe molar ratio from 10 to 20%. The linear combination fits of the XANES spectra indicated that the increase in the Fe molar ratio to 20% enhanced the γ-Fe2O3 formation at the expense of the α- Fe2O3 phase. This variation also promoted the formation of fine-grained bone-like apatites on the surface of the scaffolds in the in vitro test. The apatite growth between three and seven days was confirmed by the changing elemental compositions. However, the highest magnetic proportion led to the distortion of the skeleton walls and the collapse of the porous networks.

  4. How plant architecture affects light absorption and photosynthesis in tomato: towards an ideotype for plant architecture using a functional-structural plant model

    NARCIS (Netherlands)

    Sarlikioti, V.; Visser, de P.H.B.; Buck-Sorlin, G.H.; Marcelis, L.F.M.

    2011-01-01

    Background and Aims - Manipulation of plant structure can strongly affect light distribution in the canopy and photosynthesis. The aim of this paper is to find a plant ideotype for optimization of light absorption and canopy photosynthesis. Using a static functional structural plant model (FSPM), a

  5. Extended x-ray absorption fine structure spectroscopy in Co{sub 0.013}NbSe{sub 2}.

    Energy Technology Data Exchange (ETDEWEB)

    Weber, F.; Castellan, J.-P.; Rosenkranz, S.; Osborn, R.; Rosenmann, D.; Iavarone, M.; Materials Science Division

    2010-01-01

    We present a study of the local environment of the Co atom in single crystalline Co{sub x}NbSe{sub 2}, x = 0.013, via Extended X-ray Absorption Fine Structure (EXAFS) measurements at the Co K-edge (7.7 keV) at various temperatures. Co intercalation quickly suppresses superconductivity and the charge-density wave (CDW) present in pure NbSe{sub 2}. In order to study the effect of impurities on superconducting and CDW states one has to verify the random distribution of the intercalated atoms in contrast to possible clustering which could lead to additional, e.g. magnetic, interactions in the case of Co intercalation. Our measurements show that the Co atoms are indeed randomly distributed in Co{sub 0.013}NbSe{sub 2}.

  6. Extended X-ray Absorption Fine Structure spectroscopy in Co{sub 0.013}NbSe{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Weber, F; Castellan, J-P; Rosenkranz, S; Osborn, R; Rosenmann, D; Iavarone, M, E-mail: fweber@anl.go [Materials Science Division, Argonne National Laboratory, Argonne, Illinois (United States)

    2010-01-15

    We present a study of the local environment of the Co atom in single crystalline Co{sub x}NbSe{sub 2}, x = 0.013, via Extended X-ray Absorption Fine Structure (EXAFS) measurements at the Co K-edge (7.7 keV) at various temperatures. Co intercalation quickly suppresses superconductivity and the charge-density wave (CDW) present in pure NbSe{sub 2}. In order to study the effect of impurities on superconducting and CDW states one has to verify the random distribution of the intercalated atoms in contrast to possible clustering which could lead to additional, e.g. magnetic, interactions in the case of Co intercalation. Our measurements show that the Co atoms are indeed randomly distributed in Co{sub 0.013}NbSe{sub 2}.

  7. Zinc cysteine active sites of metalloproteins: a density functional theory and x-ray absorption fine structure study.

    Science.gov (United States)

    Dimakis, Nicholas; Farooqi, Mohammed Junaid; Garza, Emily Sofia; Bunker, Grant

    2008-03-21

    Density functional theory (DFT) and x-ray absorption fine structure (XAFS) spectroscopy are complementary tools for the biophysical study of active sites in metalloproteins. DFT is used to compute XAFS multiple scattering Debye Waller factors, which are then employed in genetic algorithm-based fitting process to obtain a global fit to the XAFS in the space of fitting parameters. Zn-Cys sites, which serve important functions as transcriptional switches in Zn finger proteins and matrix metalloproteinases, previously have proven intractable by this method; here these limitations are removed. In this work we evaluate optimal DFT nonlocal functionals and basis sets for determining optimal geometries and vibrational densities of states of mixed ligation Zn(His)(4-n)(Cys)(n) sites. Theoretical results are compared to experimental XAFS measurements and Raman spectra from the literature and tabulated for use.

  8. Zinc cysteine active sites of metalloproteins: A density functional theory and x-ray absorption fine structure study

    Science.gov (United States)

    Dimakis, Nicholas; Farooqi, Mohammed Junaid; Garza, Emily Sofia; Bunker, Grant

    2008-03-01

    Density functional theory (DFT) and x-ray absorption fine structure (XAFS) spectroscopy are complementary tools for the biophysical study of active sites in metalloproteins. DFT is used to compute XAFS multiple scattering Debye Waller factors, which are then employed in genetic algorithm-based fitting process to obtain a global fit to the XAFS in the space of fitting parameters. Zn-Cys sites, which serve important functions as transcriptional switches in Zn finger proteins and matrix metalloproteinases, previously have proven intractable by this method; here these limitations are removed. In this work we evaluate optimal DFT nonlocal functionals and basis sets for determining optimal geometries and vibrational densities of states of mixed ligation Zn(His)4-n(Cys)n sites. Theoretical results are compared to experimental XAFS measurements and Raman spectra from the literature and tabulated for use.

  9. Artificial intelligence applied to the automatic analysis of absorption spectra. Objective measurement of the fine structure constant

    CERN Document Server

    Bainbridge, Matthew B

    2016-01-01

    A new and fully-automated method is presented for the analysis of high-resolution absorption spectra (GVPFIT). The method has broad application but here we apply it specifically to the problem of measuring the fine structure constant at high redshift. For this we need objectivity and reproducibility. GVPFIT is also motivated by the importance of obtaining a large statistical sample of measurements of $\\Delta\\alpha/\\alpha$. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. Three numerical methods are unified into one artificial intelligence process: a genetic algorithm that emulates the Darwinian processes of reproduction, mutation and selection, non-linear least-squares with parameter constraints (VPFIT), and Bayesian model averaging. In contrast to previous methodologies, which relied on a particular solution as being the most likely model, GVPFIT plus Bayesian model averaging derives results from a large set of models, and helps overcome systema...

  10. Structure of collagen adsorbed on a model implant surface resolved by polarization modulation infrared reflection-absorption spectroscopy

    Science.gov (United States)

    Brand, Izabella; Habecker, Florian; Ahlers, Michael; Klüner, Thorsten

    2015-03-01

    The polarization modulation infrared reflection-absorption spectra of collagen adsorbed on a titania surface and quantum chemical calculations are used to describe components of the amide I mode to the protein structure at a sub-molecular level. In this study, imino acid rich and poor fragments, representing the entire collagen molecule, are taken into account. The amide I mode of the collagen triple helix is composed of three absorption bands which involve: (i) (∼1690 cm-1) the Cdbnd O stretching modes at unhydrated groups, (ii) (1655-1673 cm-1) the Cdbnd O stretching at carbonyl groups at imino acids and glycine forming intramolecular hydrogen bonds with H atoms at both NH2 and, unusual for proteins, CH2 groups at glycine at a neighbouring chain and (iii) (∼1640 cm-1) the Cdbnd O stretching at carbonyl groups forming hydrogen bonds between two, often charged, amino acids as well as hydrogen bonds to water along the entire helix. The IR spectrum of films prepared from diluted solutions (c < 50 μg ml-1) corresponds to solution spectra indicating that native collagen molecules interact with water adsorbed on the titania surface. In films prepared from solutions (c ⩾ 50 μg ml-1) collagen multilayers are formed. The amide I mode is blue-shifted by 18 cm-1, indicating that intramolecular hydrogen bonds at imino acid rich fragments are weakened. Simultaneous red-shift of the amide A mode implies that the strength of hydrogen bonds at the imino acid poor fragments increases. Theoretically predicted distortion of the collagen structure upon adsorption on the titania surface is experimentally confirmed.

  11. Structure of collagen adsorbed on a model implant surface resolved by polarization modulation infrared reflection-absorption spectroscopy.

    Science.gov (United States)

    Brand, Izabella; Habecker, Florian; Ahlers, Michael; Klüner, Thorsten

    2015-03-05

    The polarization modulation infrared reflection-absorption spectra of collagen adsorbed on a titania surface and quantum chemical calculations are used to describe components of the amide I mode to the protein structure at a sub-molecular level. In this study, imino acid rich and poor fragments, representing the entire collagen molecule, are taken into account. The amide I mode of the collagen triple helix is composed of three absorption bands which involve: (i) (∼1690cm(-1)) the CO stretching modes at unhydrated groups, (ii) (1655-1673cm(-1)) the CO stretching at carbonyl groups at imino acids and glycine forming intramolecular hydrogen bonds with H atoms at both NH2 and, unusual for proteins, CH2 groups at glycine at a neighbouring chain and (iii) (∼1640cm(-1)) the CO stretching at carbonyl groups forming hydrogen bonds between two, often charged, amino acids as well as hydrogen bonds to water along the entire helix. The IR spectrum of films prepared from diluted solutions (c<50μgml(-1)) corresponds to solution spectra indicating that native collagen molecules interact with water adsorbed on the titania surface. In films prepared from solutions (c⩾50μgml(-1)) collagen multilayers are formed. The amide I mode is blue-shifted by 18cm(-1), indicating that intramolecular hydrogen bonds at imino acid rich fragments are weakened. Simultaneous red-shift of the amide A mode implies that the strength of hydrogen bonds at the imino acid poor fragments increases. Theoretically predicted distortion of the collagen structure upon adsorption on the titania surface is experimentally confirmed.

  12. Coordinates of the Absorption Capacity of Structural and Cohesion Funds at EU Level

    Directory of Open Access Journals (Sweden)

    Anca Simina POPESCU

    2015-09-01

    Full Text Available The structural and cohesion funds are considered an attractive instrument for the funding of investments opportunities especially in times of crisis when the private investments are reduced. Nevertheless, they have not been factually highlighted in order to empirically document the role of European funds in supporting the short-term economic growth, at macroeconomic level. The target of absorbing as much European financial non-refundable aid requires constant efforts made by the member states and administration authorities, the involvement of regional and local public administrations in each stage of the process, as well as an appropriate capacity of institutional structures and management and control systems, they being basic premises of this objective achievement.

  13. Evidence for Al/Si tetrahedral network in aluminosilicate glasses from Al K-edge x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Z. [Laboratoire Pierre Sue, CEA-CNRS CE Saclay, Gif-sur Yvette (France)]|[INFN, Laboratori Nazionali di Frascati, Rome (Italy); Romano, C. [Rome, Univ. `Roma Tre` (Italy). Dip di Scienze Geologiche]|[Univ. Bayreuth (Germany). Bayerishes Geoinstitut; Marcelli, A.; Cibin, G. [INFN, Laboratori Nazionali di Frascati, Rome (Italy); Mottana, A.; Della Ventura, G. [Rome, Univ. `Roma Tre` (Italy). Dip di Scienze Geologiche]|[INFN, Laboratori Nazionali di Frascati, Rome (Italy); Giuli, G. [Florence Univ. (Italy). Dip. Scienze Mineralogiche; Courtial, P.; Dinwell, D.B. [Univ. Bayreuth (Germany). Bayerishes Geoinstitut

    1998-11-01

    The structure of aluminosilicate melts/glasses plays a key role in Earth Sciences for the understanding of rock-forming igneous processes, as well as in the Materials Sciences for their technical applications. In particular, the alkaline earth aluminosilicate glasses are an extremely important group of materials, with a wide range of commercial application, as well as serving as analogue for natural basaltic melts. However, definition of their structure and properties is still controversial, and in particular the role and effect of Al has long been a subject of debate. The paper reports a series of experimental x-ray absorption near-edge structure (XANES) spectra at the Al K edge on a series of synthetic glasses of peralkaline composition in the CaO-Al{sub 2}O{sub 3}-SiO{sub 2} system, together with a general theoretical framework for data analysis based on an ab initio full multiple scattering (MS) theory. It`s proposed an Al/Si tetrahedral network model for aluminosilicate glasses based on distorted polyhedra, with varying both the T-O (T=Al or Si) bond lengths and the T-O-T angles, and with different Al/Si composition. This model achieves a significant agreement between experiments and simulations. in these glasses, experimental data and theoretical results concur to support a model in which Al is network-former with a comparatively well ordered local medium-range order (up to 5 A).

  14. High resolution simulations of energy absorption in dynamically loaded cellular structures

    Science.gov (United States)

    Winter, R. E.; Cotton, M.; Harris, E. J.; Eakins, D. E.; McShane, G.

    2017-03-01

    Cellular materials have potential application as absorbers of energy generated by high velocity impact. CTH, a Sandia National Laboratories Code which allows very severe strains to be simulated, has been used to perform very high resolution simulations showing the dynamic crushing of a series of two-dimensional, stainless steel metal structures with varying architectures. The structures are positioned to provide a cushion between a solid stainless steel flyer plate with velocities ranging from 300 to 900 m/s, and an initially stationary stainless steel target. Each of the alternative architectures under consideration was formed by an array of identical cells each of which had a constant volume and a constant density. The resolution of the simulations was maximised by choosing a configuration in which one-dimensional conditions persisted for the full period over which the specimen densified, a condition which is most readily met by impacting high density specimens at high velocity. It was found that the total plastic flow and, therefore, the irreversible energy dissipated in the fully densified energy absorbing cell, increase (a) as the structure becomes more rodlike and less platelike and (b) as the impact velocity increases. Sequential CTH images of the deformation processes show that the flow of the cell material may be broadly divided into macroscopic flow perpendicular to the compression direction and jetting-type processes (microkinetic flow) which tend to predominate in rod and rodlike configurations and also tend to play an increasing role at increased strain rates. A very simple analysis of a configuration in which a solid flyer impacts a solid target provides a baseline against which to compare and explain features seen in the simulations. The work provides a basis for the development of energy absorbing structures for application in the 200-1000 m/s impact regime.

  15. Non-patchy strategy for inter-atomic distances from Extended X-ray Absorption Fine Structure

    Science.gov (United States)

    Xu, Gu; Li, Guifang; LI, Xianya; Liang, Yi; Feng, Zhechuan

    2017-01-01

    Extended X-ray Absorption Fine Structure (EXAFS) has been one of the few structural probes available for crystalline, non-crystalline and even highly disordered specimens. However, the data analysis involves a patchy and tinkering process, including back-and-forth fitting and filtering, leading to ambiguous answers sometimes. Here we try to resolve this long standing problem, to extract the inter-atomic distances from the experimental data by a single step minimization, in order to replace the tedious and tinkering process. The new strategy is built firmly by the mathematical logic, and made straightforward and undeniable. The finding demonstrates that it is possible to break off from the traditional patchy model fitting, and to remove the logical confusion of a priori prediction of the structure to be matched with experimental data, making it a much more powerful technique than the existing methods. The new method is expected to benefit EXAFS users covering all disciplines. Also, it is anticipated that the current work to be the motivation and inspiration to the further efforts. PMID:28181529

  16. Non-patchy strategy for inter-atomic distances from Extended X-ray Absorption Fine Structure

    Science.gov (United States)

    Xu, Gu; Li, Guifang; Li, Xianya; Liang, Yi; Feng, Zhechuan

    2017-02-01

    Extended X-ray Absorption Fine Structure (EXAFS) has been one of the few structural probes available for crystalline, non-crystalline and even highly disordered specimens. However, the data analysis involves a patchy and tinkering process, including back-and-forth fitting and filtering, leading to ambiguous answers sometimes. Here we try to resolve this long standing problem, to extract the inter-atomic distances from the experimental data by a single step minimization, in order to replace the tedious and tinkering process. The new strategy is built firmly by the mathematical logic, and made straightforward and undeniable. The finding demonstrates that it is possible to break off from the traditional patchy model fitting, and to remove the logical confusion of a priori prediction of the structure to be matched with experimental data, making it a much more powerful technique than the existing methods. The new method is expected to benefit EXAFS users covering all disciplines. Also, it is anticipated that the current work to be the motivation and inspiration to the further efforts.

  17. Change in Shape and Crystal Structure of HAP Nanoparticles during Absorption into Cell

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The change of hydroxyapatite (HAP) nanoparticles in shape and crystal structure after endocytosis into cancer cells was studied. BEL7402 cells were incubated with HAP nanoparticles for 2 hour,8 hours, 20 hours, respectively. Then, the cells were collected and viewed under a transmission electronic microscope (TEM). Electronic diffraction (ED) attached to TEM was used to detect the properties of the particles. The results show that HAP particles in the cytoplasm can be degraded in cytoplasm. The degradation process is prolonged by more than 20 hours. Thus, it is concluded that HAP nanoparticles would be degraded after kill cells or delivery gene.

  18. Surface electronic structure and molecular orientation of poly(9-vinylcarbazole) thin film: ARUPS and NEXAFS

    CERN Document Server

    Okudaira, K K; Hasegawa, S; Ishii, H; Azuma, Y; Imamura, M; Shimada, H; Seki, K; Ueno, N

    2001-01-01

    The molecular orientation at the surfaces of poly(9-vinylcarbazole) (PvCz) thin films was studied by angle-resolved ultraviolet photoelectron spectroscopy and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. The observed take-off angle (theta) dependence of photoelectron intensities from top pi band peaks clearly at larger theta than the calculated one for the three-dimensional isotropic random orientation model. The results indicate that there are more pendant groups with large tilt angles than the three-dimensional isotropic random orientation model, which is in good agreement with the result obtained from NEXAFS spectroscopy. The surface electronic states of PvCz may be rather dominated by sigma(C-H) states at the pendant carbazole group than pi states

  19. Structure and optical absorption properties of NiTiO3 nanocrystallites

    Science.gov (United States)

    Li, Ming-Wei; Yuan, Jin-Pei; Gao, Xiao-Mei; Liang, Er-Qian; Wang, Cheng-Yang

    2016-08-01

    Nickel titanate (NiTiO3) nanocrystallites are synthesized via a solid-state reaction from a precursor prepared by a homogeneous precipitation method. Ilmenite-structural NiTiO3 consists of alternating layers of NiO6 and TiO6 octahedra. It not only strongly absorbs ultraviolet light (wavelength photocatalytic activity in the degradation of methylene blue in water. It is proposed that the visible light absorbance peaks of NiTiO3 mainly originate from the Ni: d → d charge-transfer transitions within its valence band. NiTiO3 has wide energy gaps from the hybridized Ni 3 d and O 2 p orbitals to the Ti 3 d orbitals, which block both Ni2+ → Ti4+ and O2- → Ti4+ charge-transfer transitions between valence band and conduction band, and thus baffle its photocatalytic performance.

  20. Characterization of interfacially electronic structures of gold-magnetite heterostructures using X-ray absorption spectroscopy.

    Science.gov (United States)

    Lin, Fang-hsin; Doong, Ruey-an

    2014-03-01

    Gold-magnetite heterostructures are novel nanomaterials which can rapidly catalyze the reduction reaction of nitroaromatics. In this study, the interfacially structural and electronic properties of various morphologies of Au-Fe3O4 heterostructures were systematically investigated using X-ray absorbance spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS). The effect of change in electronic structure and charge transfer on electrochemically catalytic activity of Au-Fe3O4 heterostructures was further evaluated by oxygen reduction reaction (ORR). The shifts in binding energy of Au4f and Fe2p peaks in XPS spectra indicate the charge transfer between the Au and Fe3O4 nanoparticles. The increase in d-hole population of Au seeds after the conjugation with iron oxides follows the order flower-like Au-Fe3O4 (FLNPs)>dumbbell-like Au-Fe3O4 (DBNPs)>Au seeds. In addition, the Fe(2+) valence state increases in Au-Fe3O4 heterostructures, which provides evidence to support the hypothesis of charge transfer between Au and Fe3O4 nanoparticles. The theoretical simulation of Au L3-edge XAS further confirms the production of Au-Fe and Au-O bonds at the interface of Au/Fe3O4 and the epitaxial linkage relationship between Au and Fe3O4 nanoparticles. In addition, the electron deficient of Au seeds increases upon increasing Fe3O4 nanoparticles on a single Au seed, and subsequently decreases the catalytic activity of Au in the Au-Fe3O4 heterostructures. The catalytic activity of Au-Fe3O4 toward ORR follows the order Au seeds>Au-Fe3O4 DBNPs>Au-Fe3O4 FLNPs, which is positively correlated to the extent of electronic deficiency of Au in Au-Fe3O4 heterostructures.

  1. Preparation and properties of composite multilayer sound absorption structures%多层复合吸声结构的制备与性能研究

    Institute of Scientific and Technical Information of China (English)

    姜生; 蔡永东; 周祥; 晏雄

    2012-01-01

    将穿孔板与氯化聚乙烯/七孔涤纶纤维复合材料进行复合,制备了一系列无后部空腔层的多层复合吸声结构.采用SW230驻波管运用传递函数法测试了复合吸声结构的吸声性能,分析了组合层数、组合方式、复合材料厚度以及穿孔板的孔隙率对吸声性能的影响.结果表明:在双层复合结构中,当穿孔板为测试面时,其吸声性能呈现多孔材料的特性;而测试面为复合材料时,吸声结构具有膜空腔共振的特性;当穿孔板层数超过2层时,复合吸声结构能将多孔材料吸声机制和共振吸声机制进行有机结合,拓宽了其吸声频域,是一种具有工程应用潜的吸声结构.%A series of composite multilayer sound absorption structures without cavity layer at the back were prepared by compounding the perforated plate and chlorinated polyethylene/seven-hole hollow polyester fiber composite. The sound absorption properties of the composite multilayer structures were tested by transfer function method using SW230 impedance tubes, and the effects of the number of compound layer, compound mode, thickness of composite and porosity of perforated plate on sound absorption properties were analyzed. The results showed that in the case of double structure, sound absorption properties presented the acoustic characteristics of porous materials when measuring face was perforation plate, while sound absorption properties presented acoustic characteristics of film cavity resonance when measuring face was a composite. In the case of a structure with more than two layers of perforated plate, the composite structure can well combine the sound-absorption mechanism and resonance sound-absorption of porous materials, thus widening its sound-absorption frequency range, and hence this sound absorption structure has potential applications in engineering field.

  2. Precise limits on cosmological variability of the fine-structure constant with zinc and chromium quasar absorption lines

    Science.gov (United States)

    Murphy, Michael T.; Malec, Adrian L.; Prochaska, J. Xavier

    2016-09-01

    The strongest transitions of Zn and Cr II are the most sensitive to relative variations in the fine-structure constant (Δα/α) among the transitions commonly observed in quasar absorption spectra. They also lie within just 40 Å of each other (rest frame), so they are resistant to the main systematic error affecting most previous measurements of Δα/α: long-range distortions of the wavelength calibration. While Zn and Cr II absorption is normally very weak in quasar spectra, we obtained high signal-to-noise, high-resolution echelle spectra from the Keck and Very Large Telescopes of nine rare systems where it is strong enough to constrain Δα/α from these species alone. These provide 12 independent measurements (three quasars were observed with both telescopes) at redshifts 1.0-2.4, 11 of which pass stringent reliability criteria. These 11 are all consistent with Δα/α = 0 within their individual uncertainties of 3.5-13 parts per million (ppm), with a weighted mean Δα/α = 0.4 ± 1.4stat ± 0.9sys ppm (1σ statistical and systematic uncertainties), indicating no significant cosmological variations in α. This is the first statistical sample of absorbers that is resistant to long-range calibration distortions (at the <1 ppm level), with a precision comparable to previous large samples of ˜150 (distortion-affected) absorbers. Our systematic error budget is instead dominated by much shorter range distortions repeated across echelle orders of individual spectra.

  3. High-precision limit on variation in the fine-structure constant from a single quasar absorption system

    Science.gov (United States)

    Kotuš, S. M.; Murphy, M. T.; Carswell, R. F.

    2017-01-01

    The brightest southern quasar above redshift z = 1, HE 0515-4414, with its strong intervening metal absorption line system at zabs = 1.1508, provides a unique opportunity to precisely measure or limit relative variations in the fine-structure constant (Δα/α). A variation of just ˜3 parts per million (ppm) would produce detectable velocity shifts between its many strong metal transitions. Using new and archival observations from the Ultraviolet and Visual Echelle Spectrograph (UVES), we obtain an extremely high signal-to-noise ratio spectrum (peaking at S/N ≈ 250 pix-1). This provides the most precise measurement of Δα/α from a single absorption system to date, Δα/α = -1.42 ± 0.55stat ± 0.65sys ppm, comparable with the precision from previous, large samples of ˜150 absorbers. The largest systematic error in all (but one) previous similar measurements, including the large samples, was long-range distortions in the wavelength calibration. These would add an ˜2 ppm systematic error to our measurement and up to ˜10 ppm to other measurements using Mg and Fe transitions. However, we corrected the UVES spectra using well-calibrated spectra of the same quasar from the High Accuracy Radial velocity Planet Searcher, leaving a residual 0.59 ppm systematic uncertainty, the largest contribution to our total systematic error. A similar approach, using short observations on future well-calibrated spectrographs to correct existing high S/N spectra, would efficiently enable a large sample of reliable Δα/α measurements. The high-S/N UVES spectrum also provides insights into analysis difficulties, detector artefacts and systematic errors likely to arise from 25-40-m telescopes.

  4. Revealing structural dynamics in catalytic reactions using ultrafast transient x-ray absorption spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Chen, L. X.; Liu, D.; Chemical Sciences and Engineering Division; Northwestern Univ.

    2009-03-02

    Progression of a typical heterogeneous catalytic process as a function of a reaction parameter such as temperature can often be segmented, according to Fig. 1. Reactants first bind to active sites to form reaction intermediates with increases in temperature and kinetic energy (Region I). Further temperature increase leads to a full 'light-off' of the catalytic conversion and the reaction is dominated by the intra-particulate diffusion (Region II). The characteristic 'light-off' temperature at the boundary of region I and II often defines the activity of the catalyst. At even higher temperature enters the bulk diffusion region (III), where the catalytic reaction is limited mainly by mass transport between different phases. Significant efforts in practical catalyst design involve improving catalytic activities in the kinetic region (I) and reducing the 'light-off' temperature. Reaction rates at the kinetic region are defined by potential saddle points on top of which a series of 'transitional state' complexes are formed between the active sites and the adsorbed reactants (Fig. 2). Capturing structures of the 'transition state complexes' from the active center's perspective will provide ultimate understanding of catalytic mechanisms and insight into new catalyst design. Experimentally, however, it is a very challenging proposition.

  5. Parsec-scale HI absorption structure in a low-redshift galaxy seen against a Compact Symmetric Object

    CERN Document Server

    Biggs, A D; Hatziminaoglou, E; Péroux, C; Liske, J

    2016-01-01

    We present global VLBI observations of the 21-cm transition of atomic hydrogen seen in absorption against the radio source J0855+5751. The foreground absorber (SDSS~J085519.05+575140.7) is a dwarf galaxy at $z$ = 0.026. As the background source is heavily resolved by VLBI, the data allow us to map the properties of the foreground HI gas with a spatial resolution of 2pc. The absorbing gas corresponds to a single coherent structure with an extent $>$35pc, but we also detect significant and coherent variations, including a change in the HI optical depth by a factor of five across a distance of $\\leq$6pc. The large size of the structure provides support for the Heiles & Troland model of the ISM, as well as its applicability to external galaxies. The large variations in HI optical depth also suggest that caution should be applied when interpreting $T_S$ measurements from radio-detected DLAs. In addition, the distorted appearance of the background radio source is indicative of a strong jet-cloud interaction in ...

  6. Ion pairs of indobenzimidazolo cyanines: a structural study based on conductivity, absorption, fluorescence and 1H-NMR

    Science.gov (United States)

    Tatikolov, Aleksandr S.; Ishchenko, Aleksandr A.; Ghelli, Stefano; Ponterini, Glauco

    1998-11-01

    Asymmetric benzimidazolo carbo, di- and tricarbocyanines form ion pairs of the solvent-separated and contact types with different counterions in tetrahydrofuran, toluene and toluene-nitrile mixtures. The dissociation constants of the ion pairs in tetrahydrofuran, evaluated from conductivity data, do not depend on the length of the polymethine chain and show only a small decrease with decreasing counterion size. The absorption and fluorescence excitation spectra of the contact ion pairs exhibit a pronounced hypsochromic shift with respect to the solvated ions and the solvent-separated ion pairs. 1H-NMR experiments have provided information about the electronic structures of the ions of both the asymmetric dyes and the corresponding symmetric carbocyanines. They have also revealed different preferred anion locations in the contact ion pairs of the symmetric indocarbocyanine on one hand, and of the benzimidazolo carbocyanine and the asymmetric dyes on the other. This structural difference is suggested to be a cause of the observed opposite effects of ion pairing on the isomerization kinetics of the two groups of dyes.

  7. Structural characterization of the manganese sites in the photosynthetic oxygen-evolving complex using x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Penner-Hahn, J.E.; Fronko, R.M.; Pecoraro, V.L.; Yocum, C.F.; Betts, S.D.; Bowlby, N.R. (Univ. of Michigan, Ann Arbor (USA))

    1990-03-28

    Manganese x-ray absorption spectra (XAS) are reported for the S{sub 1} state of highly purified, highly concentrated preparations of the oxygen-evolving complex (OEC) from photosystem II (PSII). Improvements in concentration (ca. 1.5 mM Mn) and detection efficiency (13-element solid-state detector array) have permitted a substantial improvement in data quality relative to previous solution XAS studies of PSII. Principal findings are that there is no need to include a shell of oxygens at ca. 1.75 {angstrom} in order to account for the Mn EXAFS, that there are 2-3 Mn-Mn distances of ca. 2.7 {angstrom}, and that there are one and possibly two shells of additional scatterers at longer distance (ca. 3.3 and 4.2 {angstrom}) from the Mn. Even with this higher quality data, it is not possible to use EXAFS to determine whether chloride is coordinated to the Mn. The structure consequences of these results are discussed in the context of proposed structural models. It is concluded that neither a cubane nor previously prepared butterfly type clusters can account for the observed features.

  8. Paraboloid Structured Silicon Surface for Enhanced Light Absorption: Experimental and Simulative Investigations.

    Science.gov (United States)

    Khan, Firoz; Baek, Seong-Ho; Kaur, Jasmeet; Fareed, Imran; Mobin, Abdul; Kim, Jae Hyun

    2015-12-01

    In this paper, we present an optical model that simulates the light trapping and scattering effects of a paraboloid texture surface first time. This model was experimentally verified by measuring the reflectance values of the periodically textured silicon (Si) surface with the shape of a paraboloid under different conditions. A paraboloid texture surface was obtained by electrochemical etching Si in the solution of hydrofluoric acid, dimethylsulfoxide (DMSO), and deionized (DI) water. The paraboloid texture surface has the advantage of giving a lower reflectance value than the hemispherical, random pyramidal, and regular pyramidal texture surfaces. In the case of parabola, the light can be concentrated in the direction of the Si surface compared to the hemispherical, random pyramidal, and regular pyramidal textured surfaces. Furthermore, in a paraboloid textured surface, there can be a maximum value of 4 or even more by anisotropic etching duration compared to the hemispherical or pyramidal textured surfaces which have a maximum h/D (depth and diameter of the texture) value of 0.5. The reflectance values were found to be strongly dependent on the h/D ratio of the texture surface. The measured reflectance values were well matched with the simulated ones. The minimum reflectance value of ~4 % was obtained at a wavelength of 600 nm for an h/D ratio of 3.75. The simulation results showed that the reflectance value for the h/D ratio can be reduced to ~0.5 % by reducing the separations among the textures. This periodic paraboloidal structure can be applied to the surface texturing technique by substituting with a conventional pyramid textured surface or moth-eye antireflection coating.

  9. Relationship between Crystal Shape, Photoluminescence, and Local Structure in SrTiO3 Synthesized by Microwave-Assisted Hydrothermal Method

    Directory of Open Access Journals (Sweden)

    Luís F. da Silva

    2012-01-01

    Full Text Available This paper describes the effect of using different titanium precursors on the synthesis and physical properties of SrTiO3 powders obtained by microwave-assisted hydrothermal method. X-ray diffraction measurements, X-ray absorption near-edge structure (XANES spectroscopy, field emission scanning electron microscopy (FE-SEM, and high-resolution transmission electron microscopy (HRTEM were carried out to investigate the structural and optical properties of the SrTiO3 spherical and cubelike-shaped particles. The appropriate choice of the titanium precursor allowed the control of morphological and photoluminescence (PL properties of SrTiO3 compound. The PL emission was more intense in SrTiO3 samples composed of spherelike particles. This behavior was attributed to the existence of a lower amount of defects due to the uniformity of the spherical particles.

  10. Chemical bonding structural analysis of nitrogen-doped ultrananocrystalline diamond/hydrogenated amorphous carbon composite films prepared by coaxial arc plasma deposition

    Science.gov (United States)

    Gima, Hiroki; Zkria, Abdelrahman; Katamune, Yūki; Ohtani, Ryota; Koizumi, Satoshi; Yoshitake, Tsuyoshi

    2017-01-01

    Nitrogen-doped ultra-nanocrystalline diamond/hydrogenated amorphous carbon composite films prepared in hydrogen and nitrogen mixed-gas atmospheres by coaxial arc plasma deposition with graphite targets were studied electrically and chemical-bonding-structurally. The electrical conductivity was increased by nitrogen doping, accompanied by the production of n-type conduction. From X-ray photoemission, near-edge X-ray absorption fine-structure, hydrogen forward-scattering, and Fourier transform infrared spectral results, it is expected that hydrogen atoms that terminate diamond grain boundaries will be partially replaced by nitrogen atoms and, consequently, π C–N and C=N bonds that easily generate free electrons will be formed at grain boundaries.

  11. Gold/titania composites: An X-ray absorption spectroscopy study on the influence of the reduction method

    Energy Technology Data Exchange (ETDEWEB)

    Meire, Mieke [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Tack, Pieter [Ghent University, Department of Analytical Chemistry, Krijgslaan 281-S12, 9000 Ghent (Belgium); De Keukeleere, Katrien [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Balcaen, Lieve [Ghent University, Department of Analytical Chemistry, Krijgslaan 281-S12, 9000 Ghent (Belgium); Pollefeyt, Glenn [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Vanhaecke, Frank; Vincze, Laszlo [Ghent University, Department of Analytical Chemistry, Krijgslaan 281-S12, 9000 Ghent (Belgium); Van Der Voort, Pascal; Van Driessche, Isabel [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Lommens, Petra, E-mail: Petra.Lommens@UGent.be [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium)

    2015-08-01

    The functionalization of titania based materials with noble metal cocatalysts such as gold or platinum is a well known procedure to improve the catalytic activity of these materials in for example the degradation of organic pollutants or CO conversion. Parameters such as cocatalyst load, noble metal particle size and oxidation state influence the efficiency of these materials. We have impregnated a mesoporous titania powder with a gold salt and used different synthesis routes to reduce the gold ions. A structural analysis was performed using electron microscopy and nitrogen sorption. An X-ray absorption near edge structure spectroscopy study, in both high and low resolution, was performed to investigate the influence of the different reduction methods on the oxidation state of the gold atoms. This technique can also provide information on the local environment of the gold atoms and their interaction with the titanium dioxide host. We found that varying the reduction method has a significant impact on the oxidation state of the gold cocatalysts. This lead to varying interactions with the titania support and charging of the gold nanoparticles. - Highlights: • Influence of reduction method on Au/TiO{sub 2} was studied. • Hydrogen reduction of gold salt results in the smallest particles of 2.4 nm. • XANES is used to determine the oxidation state of gold atoms. • Hydrogen and microwave synthesis produce completely reduced gold particles. • UV reduction of gold salt leads to positively charged particles.

  12. Gold/titania composites: An X-ray absorption spectroscopy study on the influence of the reduction method

    Science.gov (United States)

    Meire, Mieke; Tack, Pieter; De Keukeleere, Katrien; Balcaen, Lieve; Pollefeyt, Glenn; Vanhaecke, Frank; Vincze, Laszlo; Van Der Voort, Pascal; Van Driessche, Isabel; Lommens, Petra

    2015-08-01

    The functionalization of titania based materials with noble metal cocatalysts such as gold or platinum is a well known procedure to improve the catalytic activity of these materials in for example the degradation of organic pollutants or CO conversion. Parameters such as cocatalyst load, noble metal particle size and oxidation state influence the efficiency of these materials. We have impregnated a mesoporous titania powder with a gold salt and used different synthesis routes to reduce the gold ions. A structural analysis was performed using electron microscopy and nitrogen sorption. An X-ray absorption near edge structure spectroscopy study, in both high and low resolution, was performed to investigate the influence of the different reduction methods on the oxidation state of the gold atoms. This technique can also provide information on the local environment of the gold atoms and their interaction with the titanium dioxide host. We found that varying the reduction method has a significant impact on the oxidation state of the gold cocatalysts. This lead to varying interactions with the titania support and charging of the gold nanoparticles.

  13. Structural studies of the phase separation of amorphous FexGe100-x alloys

    Science.gov (United States)

    Lorentz, Robert D.; Bienenstock, Arthur; Morrison, Timothy I.

    1994-02-01

    Small-angle x-ray scattering and x-ray-absorption near-edge spectroscopy (XANES) experiments have been performed on amorphous FexGe100-x alloys over the composition range 0Janot for the related FexSn100-x system. This phase separation explains the Mossbauer observation of ``magnetic'' and ``nonmagnetic'' Fe atoms in these alloys.

  14. Towards perfect light coupling and absorption in nanomembranes with omni-directional anti-reflection and photonic crystal structures

    Science.gov (United States)

    Chadha, Arvinder Singh

    Silicon photonics is realized as a promising platform to meet the requirements of higher bandwidth and low cost high density monolithic integration. More recent demonstrations of a variety of stretchable, foldable and transfer printed ultra-thin silicon integrated circuits have instigated the use of flexible silicon nanomembrane for practical applications. Equally impressive innovations are demonstrated in the area of flat screen displays, smart cards, eyeglasses, and wearable displays. However, the overall efficiency of a variety of optical device is limited by poor light management resulting from difficulty of light coupling, small absorption volume in thin-film nanomembrane, and glare at oblique incidence to name a few. The aim of this thesis is to present the work of micro- and nano-scale structures for out-of-plane light coupling and absorption for integrated silicon photonics and high performance solar cells and photodetectors, with maximum absorption in the functional layer and minimal front-surface reflection and minimal rear-surface transmission. Perfect absorption in a variety of semiconductor nanomembranes (NM) and atomic layers of two dimensional (2D) materials over different wavelength spectrum is realized due to the local field intensity enhancement at critical coupling to the guided resonances of a photonic crystal (PC). A judicious choice of grating parameters tailors the power diffracted in the zeorth order and higher order modes making the device work as a broadband reflector, an in-plane coupler or a combination of both reflector and an in-plane coupler. At surface normal incidence, the polarization dependence of the grating based reflector is eliminated by the use of 2D photonic crystals. The incorporation of such a reflector after the functional nanomembrane layer reduces the back-surface transmission. Effect of incident angle, polarization and incident plane misalignment dependence on the reflection of a silicon NM based reflector are

  15. Towards advanced structural analysis of iron oxide clusters on the surface of γ-Al2O3 using EXAFS

    Science.gov (United States)

    Boubnov, Alexey; Roppertz, Andreas; Kundrat, Matthew D.; Mangold, Stefan; Reznik, Boris; Jacob, Christoph R.; Kureti, Sven; Grunwaldt, Jan-Dierk

    2016-11-01

    Iron oxide centres are structurally investigated in 0.1% Fe/γ-Al2O3, which is known as highly active catalyst, for instance in the oxidation of CO. The sample was characterised by using X-ray absorption spectroscopy (XAS) in terms of X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), Mössbauer spectroscopy, X-ray diffraction (XRD) and transmission electron microscopy (TEM). These analyses evidenced high dispersion of the iron oxide entities without significant presence of bulk-like aggregates associated with the low Fe content of the catalyst. A library of structural models of Al2O3-supported surface Fe was created as input for EXAFS fitting. Additionally, several model structures of Fe substituting Al ions in bulk γ-Al2O3 were created with optimised geometry based on density-functional theory (DFT) calculations. From EXAFS refinement of the best 8 out of 24 models, it was found that the trivalent Fe ions are coordinated by 4-5 oxygen atoms and are located on octahedral lattice sites of the exposed surfaces of γ-Al2O3. These iron oxide species exist mainly as a mixture of monomeric and binuclear species and due to the low concentration represent suitable model systems as alternative to single crystal systems for structure-function relationships.

  16. Balancing Power Absorption and Structural Loading for an Asymmetric Heave Wave-Energy Converter in Regular Waves

    Energy Technology Data Exchange (ETDEWEB)

    Tom, Nathan M.; Madhi, Farshad; Yeung, Ronald W.

    2016-06-24

    The aim of this paper is to maximize the power-to-load ratio of the Berkeley Wedge: a one-degree-of-freedom, asymmetrical, energy-capturing, floating breakwater of high performance that is relatively free of viscosity effects. Linear hydrodynamic theory was used to calculate bounds on the expected time-averaged power (TAP) and corresponding surge restraining force, pitch restraining torque, and power take-off (PTO) control force when assuming that the heave motion of the wave energy converter remains sinusoidal. This particular device was documented to be an almost-perfect absorber if one-degree-of-freedom motion is maintained. The success of such or similar future wave energy converter technologies would require the development of control strategies that can adapt device performance to maximize energy generation in operational conditions while mitigating hydrodynamic loads in extreme waves to reduce the structural mass and overall cost. This paper formulates the optimal control problem to incorporate metrics that provide a measure of the surge restraining force, pitch restraining torque, and PTO control force. The optimizer must now handle an objective function with competing terms in an attempt to maximize power capture while minimizing structural and actuator loads. A penalty weight is placed on the surge restraining force, pitch restraining torque, and PTO actuation force, thereby allowing the control focus to be placed either on power absorption or load mitigation. Thus, in achieving these goals, a per-unit gain in TAP would not lead to a greater per-unit demand in structural strength, hence yielding a favorable benefit-to-cost ratio. Demonstrative results in the form of TAP, reactive TAP, and the amplitudes of the surge restraining force, pitch restraining torque, and PTO control force are shown for the Berkeley Wedge example.

  17. Balancing Power Absorption and Structural Loading for an Assymmetric Heave Wave-Energy Converter in Regular Waves: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Tom, Nathan M.; Madhi, Farshad; Yeung, Ronald W.

    2016-07-01

    The aim of this paper is to maximize the power-to-load ratio of the Berkeley Wedge: a one-degree-of-freedom, asymmetrical, energy-capturing, floating breakwater of high performance that is relatively free of viscosity effects. Linear hydrodynamic theory was used to calculate bounds on the expected time-averaged power (TAP) and corresponding surge restraining force, pitch restraining torque, and power take-off (PTO) control force when assuming that the heave motion of the wave energy converter remains sinusoidal. This particular device was documented to be an almost-perfect absorber if one-degree-of-freedom motion is maintained. The success of such or similar future wave energy converter technologies would require the development of control strategies that can adapt device performance to maximize energy generation in operational conditions while mitigating hydrodynamic loads in extreme waves to reduce the structural mass and overall cost. This paper formulates the optimal control problem to incorporate metrics that provide a measure of the surge restraining force, pitch restraining torque, and PTO control force. The optimizer must now handle an objective function with competing terms in an attempt to maximize power capture while minimizing structural and actuator loads. A penalty weight is placed on the surge restraining force, pitch restraining torque, and PTO actuation force, thereby allowing the control focus to be placed either on power absorption or load mitigation. Thus, in achieving these goals, a per-unit gain in TAP would not lead to a greater per-unit demand in structural strength, hence yielding a favorable benefit-to-cost ratio. Demonstrative results in the form of TAP, reactive TAP, and the amplitudes of the surge restraining force, pitch restraining torque, and PTO control force are shown for the Berkeley Wedge example.

  18. Changes in local surface structure and Sr depletion in Fe-implanted SrTiO3 (001)

    Science.gov (United States)

    Lobacheva, O.; Yiu, Y. M.; Chen, N.; Sham, T. K.; Goncharova, L. V.

    2017-01-01

    Local surface structure of single crystal strontium titanate SrTiO3 (001) samples implanted with Fe in the range of concentrations between 2 × 1014 to 2 × 1016 Fe/cm2 at 30 keV has been investigated. In order to facilitate Fe substitution (doping), implanted samples were annealed in oxygen at 350 °C. Sr depletion was observed from the near-surface layers impacted by the ion-implantation process, as revealed by Rutherford Backscattering Spectrometry (RBS), X-ray photoelectron spectroscopy (XPS), X-ray Absorption Near Edge Spectroscopy (XANES), and Atomic Force Microscopy (AFM). Hydrocarbon contaminations on the surface may contribute to the mechanisms of Sr depletion, which have important implications for Sr(Ti1-xFex)O3-δ materials in gas sensing applications.

  19. Note: application of a pixel-array area detector to simultaneous single crystal X-ray diffraction and X-ray absorption spectroscopy measurements.

    Science.gov (United States)

    Sun, Cheng-Jun; Zhang, Bangmin; Brewe, Dale L; Chen, Jing-Sheng; Chow, G M; Venkatesan, T; Heald, Steve M

    2014-04-01

    X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) are two main x-ray techniques in synchrotron radiation facilities. In this Note, we present an experimental setup capable of performing simultaneous XRD and XAS measurements by the application of a pixel-array area detector. For XRD, the momentum transfer in specular diffraction was measured by scanning the X-ray energy with fixed incoming and outgoing x-ray angles. By selecting a small fixed region of the detector to collect the XRD signal, the rest of the area was available for collecting the x-ray fluorescence for XAS measurements. The simultaneous measurement of XRD and X-ray absorption near edge structure for Pr0.67Sr0.33MnO3 film was demonstrated as a proof of principle for future time-resolved pump-probe measurements. A static sample makes it easy to maintain an accurate overlap of the X-ray spot and laser pump beam.

  20. Variability of phytoplankton absorption in the northern South China Sea: influence of the size structure and pigment composition of algal populations

    Institute of Scientific and Technical Information of China (English)

    WANG Guifen; CAO Wenxi; XU Dazhi; YANG Yuezhong

    2007-01-01

    Data from three cruises conducted in the Zhujiang River (ZR), coastal waters of Guangdong (CWGD) and the northern South China Sea (NSCS) during 2003 and 2004 were examined for assessing the relative importance of pigment composition and packaging effect in modifying the specific absorption coefficients of phytoplankton. The three survey regions differ widely in their phytoplankton community with large cells dominating the ZR and CWGD waters and small cells dominating the NSCS region. Variations in the size structure and the accessory pigments have much effect on the chlorophyll a-specific absorption coefficient of phytoplankton. The size index accounted for about 42% and 33% of the variation of the specific absorption coefficient at 440 and 675 nm, respectively. Using the multiple regression analysis approach, pigment concentrations for each sample were calculated. The accessory pigments other than chlorophyll a contribute to absorption mainly in the blue - to - green region of the spectrum and their absorptions account for about 44%, 43% and 53% on the average of the total phytoplankton absorption at 440 nm for the ZR, CWGD and NSCS regions. Among the accessory pigments, the photosynthetic carotenoids (noted PSC) play a dominant role in the ZR and CWGD waters, while in the NSCS the nonphotosynthetic carotenoids (noted PPG) as well as PSC have important contributions. Because the variations of both the size structure and accessory pigments in algal populations contributed to the variability of the specific absorption coefficient in the study regions, these factors may be considered explicitly in future bio - optical algorithms to derive chlorophyll a concentration more accurately.

  1. Correlation between disintegration, dissolution and in vivo absorption rate in the case of compounds with benzyl-isoquinoline structures and its pharmacokinetic aspects.

    Science.gov (United States)

    Marton, S; Szentmiklósi, P; Rácz, I

    1984-01-01

    Investigations have proved that in the case of po preparations disintegration time, dissolution rate and in vivo absorption rate are closely interrelated. These correlations described by adequate mathematical formulas are valid in the case of papaverine, drotaverine and Depogen--compounds with benzyl-isoquinoline structure.

  2. Insight into the structure of Pd/ZrO2 during the total oxidation of methane using combined in situ XRD, X.-ray absorption and Raman spectroscopy

    DEFF Research Database (Denmark)

    Grunwaldt, Jan-Dierk; van Vegten, Niels; Baiker, Alfons;

    2009-01-01

    The structure of palladium during the total combustion of methane has been studied by a combination of the complementary in situ techniques X-ray absorption spectroscopy, Raman spectroscopy and X-ray diffraction. The study demonstrates that finely dispersed and oxidized palladium is most active f...

  3. Hydrogen as a Modifier of the Structure and Electronic Properties of Platinum in Acidic Zeolite. LTL: A Combined Infrared and X-ray Absorption Spectroscopy Study.

    NARCIS (Netherlands)

    Koningsberger, D.C.; Vaarkamp, M.; Mojet, B.L.; Kappers, M.J.; Miller, J.T.

    1995-01-01

    The structure and electronic properties of platinum in WH-LTL after reduction at 300 'C and heating in helium to 500 or 690 'C were determined using X-ray absorption and infrared spectroscopy. After reduction at 300 'C, the platinum particles were metallic, consisted of 4 or 5 atoms, and were locate

  4. The forms of trace metals in an Illinois basin coal by x-ray absorption fine structure spectroscopy

    Science.gov (United States)

    Chou, I.-Ming; Bruinius, J.A.; Lytle, J.M.; Ruch, R.R.; Huggins, Frank E.; Huffman, G.P.; Ho, K.K.

    1997-01-01

    Utilities burning Illinois coals currently do not consider trace elements in their flue gas emissions. After the US EPA completes an investigation on trace elements, however, this may change and flue gas emission standards may be established. The mode of occurrence of a trace element may determine its cleanability and Hue gas emission potential. X-ray Absorption Fine Structure (XAFS) is a spectroscopic technique that can differentiate the mode of occurrence of an element, even at the low concentrations that trace elements are found in coal. This is principally accomplished by comparing the XAFS spectra of a coal to a database of reference sample spectra. This study evaluated the technique as a potential tool to examine six trace elements in an Illinois #6 coal. For the elements As and Zn, the present database provides a definitive interpretation on their mode of occurrence. For the elements Ti, V, Cr, and Mn the database of XAFS spectra of trace elements in coal was still too limited to allow a definitive interpretation. The data obtained on these elements, however, was sufficient to rule out several of the mineralogical possibilities that have been suggested previously. The results indicate that XAFS is a promising technique for the study of trace elements in coal.

  5. Fine structure of the CCl3 UV absorption spectrum and CCl3 kinetics

    DEFF Research Database (Denmark)

    Ellermann, T.

    1992-01-01

    The UV gas-phase spectrum of CCl3 was recorded in the range 220-300 nm using pulse radiolysis of CHCl3/SF6 or CCl4/Ar gas mixtures. The UV spectrum exhibits a pronounced vibrational fine structure which is assigned to transition into the (C2A1'(3s)) Rydberg state. The vibronic progression has...... a band origin around 250 nm and the spacing of 569 +/- 63 cm-1 is ascribed to excitation of the out-of-plane bending mode. The absorption cross section with a maximum of sigma = (1.02 +/- 0.16) x 10(-17) cm2 molecule-1 at 224.80 +/- 0.16 nm was determined relative to sigma(CH3) and sigma(CH3O2). The rate...... constants for CCl3 + CCl3 + M --> C2Cl6 + M and CCl3 + Cl + M --> CCl4 + M are (5.9 +/- 1.3) x 10(-12) and (6.5 +/- 1.4) x 10(-11) cm3 molecule-1 s-1, respectively, at 298 +/- 2 K and 1 atm total pressure....

  6. Pressure-Dependent Anharmonic Correlated Einstein Model Extended X-ray Absorption Fine Structure Debye-Waller Factors

    Science.gov (United States)

    Van Hung, Nguyen

    2014-02-01

    A pressure-dependent anharmonic correlated Einstein model is derived for extended X-ray absorption fine structure (EXAFS) Debye-Waller factors (DWFs), which are presented in terms of cumulant expansion up to the third order. The model is based on quantum thermodynamic perturbation theory and includes anharmonic effects based on empirical potentials. Explicit analytical expressions of the pressure-dependent changes in the interatomic distance, anharmonic effective potential, thermodynamic parameters, first, second, and third EXAFS cumulants, and thermal expansion coefficient have been derived. This model avoids the use of extensive full lattice dynamical calculations, yet provides good and reasonable agreement of numerical results for Cu with experimental results of X-ray diffraction (XRD) analysis and pressure-dependent EXAFS. Significant pressure effects are shown by the decrease in the pressure-induced changes in the interatomic distance, EXAFS cumulants and thermal expansion coefficient, as well as by the increase in the pressure-induced changes in the interatomic effective potential, effective spring constant, correlated Einstein frequency, and temperature.

  7. Study of the electronic properties of Zn{sub 0.8–4x}Ho{sub x}O{sub y} (0.05 ≤ x ≤ 0.09) by X-ray absorption and photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ekicibil, A. [Physic Department, University of Cukurova, 01330 Adana (Turkey); Ozkendir, O.M. [Tarsus Technology Faculty, Mersin University, 33400 Tarsus (Turkey); Farha, A.H. [Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States); Department of Physics, Faculty of Science, Ain Shams University, Cairo 11566 (Egypt); Ufuktepe, Y., E-mail: ufuk@cu.edu.tr [Physic Department, University of Cukurova, 01330 Adana (Turkey)

    2015-07-15

    Highlights: • The electronic structure of Ho doped ZnO was investigated by XANES and XPS. • The electronic structure was directly influenced by the Ho concentration in the ZnO. • The crystal structure showed little/no correlation to the substitution of Ho. • The substitution of Ho causes a weaker antiferromagnetic interaction. • The blue shift in band gap is observed and discussed. - Abstract: The electronic structure of Zn{sub 0.8–4x}Ho{sub x}O{sub y} (0.05 ≤ x ≤ 0.09) was investigated using X-ray absorption near edge structure (XANES) and X-ray photoelectron spectroscopy (XPS). Samples were prepared by the solid state reaction method. Using X-ray absorption spectroscopy, the investigation of M{sub 4,5} absorption edge of Ho revealed that the electronic structure was directly influenced by the Ho concentration in the Zn{sub 0.8–4x}Ho{sub x}O{sub y} sample whereas the crystal structure properties showed little/no correlation to the substitution of Ho. The electronic structure differs substantially from those of the reference ZnO. The O K-edge spectra suggest that the combination of the Ho with ZnO enhances the effective charge of the O ions. A systematic study on the composition from lower to higher value of Ho dopant showed the blue shift in band gaps and is discussed in the view of the electronic structure of the Zn{sub 0.8–4x}Ho{sub x}O{sub y} samples. The inverse susceptibility (1/χ) against temperature curves is plotted to identify the magnetic contribution. Those curves indicate that the substitution of Ho into the ZnO compound causes a weaker antiferromagnetic (AFM) interaction.

  8. Extended X-ray absorption fine structure studies of Zn2Fe2 hybrid hemoglobins: absence of heme bond length changes in half-ligated species.

    Science.gov (United States)

    Simolo, K; Korszun, Z R; Stucky, G; Moffat, K; McLendon, G; Bunker, G

    1986-07-01

    Metal hybrid hemoglobins, in which Zn(II) replaces Fe(II), have been structurally characterized by extended X-ray absorption structure (EXAFS) studies. Since Zn and Fe have very different K absorption edge energies, the structures of the ligated (Fe) and unligated (Zn) sites could be examined independently within a single molecule that mimics an intermediate ligation state. The observed EXAFS spectra and associated structural parameters are compared among the ligand free (alpha Zn)2(beta Zn)2, half-ligated (alpha FeCO)2(beta Zn)2 and (alpha Zn)2(beta FeCO)2, and fully ligated (alpha FeCO)2(beta FeCO)2 systems.

  9. X-ray absorption spectroscopy in biological systems. Opportunities and limitations

    Energy Technology Data Exchange (ETDEWEB)

    Bovenkamp, Gudrun Lisa

    2013-05-15

    X-ray absorption spectroscopy has become more important for applications in the material sciences, geology, environmental science and biology, specifically in the field of molecular biology. The scope of this thesis is to add more experimental evidence in order to show how applicable X-ray absorption near edge structure (XANES) is to biology. Two biological systems were investigated, at the molecular level, lead uptake in plants and the effect of silver on bacteria. This investigation also included an analysis of the sensitivity of Pb L{sub 3}- and Ag L{sub 3}-XANES spectra with regard to their chemical environment. It was shown that Pb L{sub 3}- and Ag L{sub 3}-XANES spectra are sensitive to an environment with at least differences in the second coordination shell. The non-destructive and element specific properties of XANES are the key advantages that were very important for this investigation. However, in both projects the adequate selection of reference compounds, which required in some cases a chemical synthesis, was the critical factor to determine the chemical speciation and, finally, possible uptake and storage mechanisms for plants and antibacterial mechanisms of silver. The chemical environment of Pb in roots and leaves of plants from four different plant families and a lichen from a former lead mining site in the Eifel mountains in Germany was determined using both solid compounds and aqueous solutions of different ionic strength, which simulate the plant environment. The results can be interpreted in such a way that lead is sorbed on the surface of cell walls. Silver bonding as reaction with Staphylococcus aureus, Listeria monocytogenes, and Escherichia coli bacteria was determined using inorganic silver compounds and synthesized silver amino acids. Silver binds to sulfur, amine and carboxyl groups in amino acids.

  10. 规整填料塔吸收NOx过程的模拟和实验研究%NOx Absorption in Full Scale Plant Columns with Structured Packings

    Institute of Scientific and Technical Information of China (English)

    于景阳; 张雪梅; 韩莉果; 张卫江; 姜雅洁

    2005-01-01

    A mathematical model of nitrogen oxide (NOx) absorption is adopted and solved for adiabatic operation of a column with structured packings on the basis of the film theory. Removal rate, outlet concentration, oxidation degree of NOx and outlet acid concentration, liquid acid temperature are simulated and tested. The gas phase reactions and equilibria, gas phase mass transfer, interfacial equilibria, and liquid phase reactions are considered in the model. Absorption of nitrogen oxides is studied in packed with Mellapak 250Y columns in series in an industrial process of 20000 t oxalic acid per year. Favorable agreement is shown between the model predictions and the on-site observations.

  11. Extended x-ray--absorption fine structure of small Cu and Ni clusters: Binding-energy and bond-length changes with cluster size

    Energy Technology Data Exchange (ETDEWEB)

    Apai, G.; Hamilton, J.F.; Stohr, J.; Thompson, A.

    1979-07-09

    Extended x-ray--absorption fine-structure measurements have been made on metal clusters of Cu and Ni which were formed by vapor deposition on amorphous carbon substrates. Small clusters of both elements show a substantial contraction of the nearest-neighbor metal-metal distance and an increase in binding energy for the onset of the K absorption edge. The results are explained by the increasing surface-to-volume ratio as the cluster size decreases resulting in a more free-atom--like configuration of the metal atoms.

  12. The effects of solvents and structure on the electronic absorption spectra of the isomeric pyridine carboxylic acid N-oxides

    Directory of Open Access Journals (Sweden)

    Drmanić Saša Ž.

    2013-01-01

    Full Text Available The ultraviolet absorption spectra of the carboxyl group of three isomeric pyridine carboxylic acids N-oxides (picolinic acid N-oxide, nicotinic acid N-oxide and isonicotinic acid N-oxide were determined in fourteen solvents in the wavelength range from 200 to 400 nm. The position of the absorption maxima (λmax of the examined acids showed that the ultraviolet absorption maximum wavelengths of picolinic acid N-oxide are the shortest, and those of isonicotinic acid N-oxide acid are the longest. In order to analyze the solvent effect on the obtained absorption spectra, the ultraviolet absorption frequencies of the electronic transitions in the carboxylic group of the examined acids were correlated using a total solvatochromic equation of the form max = v0 + sπ + aα+ bβ, where υmax is the absorption frequency (1/λmax, p is a measure of the solvent polarity, β represents the scale of solvent hydrogen bond acceptor basicities and α represent the scale of solvent hydrogen bond donor acidities. The correlation of the spectroscopic data was carried out by means of multiple linear regression analysis. The solvent effects on the ultraviolet absorption maximums of the examined acids were discussed.

  13. First-principles investigation of impurity concentration influence on bonding behavior, electronic structure and visible light absorption for Mn-doped BiOCl photocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Xiaochao; Zhao Lijun [Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Fan Caimei, E-mail: fancm@163.com [Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Liang Zhenhai [Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Han Peide [College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 (China)

    2012-11-01

    We performed first-principles calculation to investigate the bonding behavior, electronic structure and visible light absorption of Mn{sub x}Bi{sub 1-x}OCl (x=0, 0.0625, 0.09375 and 0.125) using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The relaxed structural parameters are consistent with the experimental results. The bonding behavior, bond orders, Mulliken charges and bond populations as well as formation energies are obtained. The calculated band structures and density of states show that Mn incorporation results in some impurity energy levels of Mn 3d states in forbidden band as well as valence band and conduction band, and that Mn 3d states, for the modest Mn doping concentration, not only can act as the capture center of excited electrons under longer wavelength light irradiation, but also may trap the photo-excited holes, improving the transfer of photo-excited carriers to the reactive sites. Our calculated optical absorption spectra exhibit that the spectral absorption edge is obviously red-shifted and extends to the visible, red and infrared light region due to the incorporation of Mn. Our calculated absorption spectra are in excellent agreement with the experimental results of Mn-doped BiOCl photocatalyst.

  14. Design of periodic metal-insulator-metal waveguide back structures for the enhancement of light absorption in thin-film solar cells

    Institute of Scientific and Technical Information of China (English)

    Zheng Gai-Ge; Jiang Jian-Li; Xian Feng-Lin; Qiang Hai-Xia; Wu Hong; Li Xiang-Yin

    2011-01-01

    To increase the absorption in a thin layer of absorbing material (amorphous silicon,arSi),a light trapping design is presented. The designed structure incorporates periodic metal-insulator-metal waveguides to enhance the optical path length of light within the solar cells. The new design can result in broadband optical absorption enhancement not only for transverse magnetic (TM)-polarized light,but also for transverse electric (TE)-polarized light. No plasmonic modes can be excited in TE-polarization,but because of the coupling into the a.Si planar waveguide guiding modes and the diffraction of light by the bottom periodic structures into higher diffraction orders,the total absorption in the active region is also increased. The results from rigorous coupled wave analysis show that the overall optical absorption in the active layer can be greatly enhanced by up to 40%. The designed structures presented in this paper can be integrated with back contact technology to potentially produce high-efficiency thin-film solar cell devices.

  15. Local structure of Fe-doped In{sub 2}O{sub 3} films investigated by X-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    An, Yukai; Wang, Shiqi; Feng, Deqiang; Liu, Jiwen [Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin (China); Tianjin Key Laboratory for Photoelectric Materials and Devices, Tianjin (China); Tianjin University of Technology, School of Material Science and Engineering, Tianjin (China); Wu, Zhonghua [Chinese Academy of Sciences, Beijing Synchrotron Radiation Facility (BSRF), Institute of High Energy Physics, Beijing (China)

    2014-06-15

    (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} (x = 0.07, 0.09, 0.16, 0.22, 0.31) films were deposited on Si(100) substrates by RF-magnetron sputtering technique. The influence of Fe doping on the local structure of films was investigated by X-ray absorption spectroscopy (XAS) at Fe K-edge and L-edge. For the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} films with x = 0.07, 0.09 and 0.16, Fe ions dissolve into In{sub 2}O{sub 3} and substitute for In{sup 3+} sites with a mixed-valence state (Fe{sup 2+}/Fe{sup 3+}) of Fe ions. However, a secondary phase of Fe metal clusters is formed in the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} films with x = 0.22 and 0.31. The qualitative analyses of Fe-K edge extended X-ray absorption fine structure (EXAFS) reveal that the Fe-O bond length shortens and the corresponding Debye-Waller factor (α{sup 2}) increases with the increase of Fe concentration, indicating the relaxation of oxygen environment of Fe ions upon substitution. The anomalously large structural disorder and very short Fe-O distance are also observed in the films with high Fe concentration. Linear combination fittings at Fe L-edge further confirm the coexistence of Fe{sup 2+} and Fe{sup 3+} with a ratio of ∝3:2 (Fe{sup 2+}: Fe{sup 3+}) for the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} film with x = 0.16. However, a significant fraction (∝40 at%) of the Fe metal clusters is found in the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} film with x = 0.31. (orig.)

  16. Sulfur K-edge absorption spectroscopy on selected biological systems; Schwefel-K-Kanten-Absorptionsspektroskopie an ausgewaehlten biologischen Systemen

    Energy Technology Data Exchange (ETDEWEB)

    Lichtenberg, Henning

    2008-07-15

    Sulfur is an essential element in organisms. In this thesis investigations of sulfur compounds in selected biological systems by XANES (X-ray Absorption Near Edge Structure) spectroscopy are reported. XANES spectroscopy at the sulfur K-edge provides an excellent tool to gain information about the local environments of sulfur atoms in intact biological samples - no extraction processes are required. Spatially resolved measurements using a Kirkpatrick-Baez mirror focusing system were carried out to investigate the infection of wheat leaves by rust fungi. The results give information about changes in the sulfur metabolism of the host induced by the parasite and about the extension of the infection into visibly uninfected plant tissue. Furthermore, XANES spectra of microbial mats from sulfidic caves were measured. These mats are dominated by microbial groups involved in cycling sulfur. Additionally, the influence of sulfate deprivation and H{sub 2}S exposure on sulfur compounds in onion was investigated. To gain an insight into the thermal degradation of organic material the influence of roasting of sulfur compounds in coffee beans was studied. (orig.)

  17. Hg $L_{3}$ edge absorption study of the $HgBa_{2}CuO_{4}\\delta$ superconductor

    CERN Document Server

    Ziyu, Wu; Bianconi, A

    2001-01-01

    The HgBa/sub 2/CuO/sub 4+ delta / superconductor has been studied by high resolution Hg L/sub 3/ X-ray absorption near-edge structure (XANES) spectroscopy. The XANES spectrum has been simulated by full multiple-scattering calculations in order to explore the origin of different features in the experimental spectrum. The experimental Hg L/sub 3/-edge spectrum could be well reproduced by considering a cluster of 85 atoms, containing 10 shells, within a radius of about 7 AA from the central Hg atom. The low energy spectral feature in the XANES spectrum is found to be due to a transition from the Hg p states to the electronic states hybridized with higher shell Ba atoms. This implies that the transition features in the Hg L/sub 3/- edge XANES are strongly influenced by medium range order effects unlike the case of L/sub 3/ edge of 3d transition metals where short- range order is enough to describe the main transition features. (25 refs).

  18. Applications of x ray absorption fine structure to the in situ study of the effect of cobalt in nickel hydrous oxide electrodes for fuel cells and rechargeable batteries

    Science.gov (United States)

    Kim, Sunghyun; Tryk, Donald A.; Scherson, Daniel A.; Antonio, Mark R.

    1993-01-01

    Electronic and structural aspects of composite nickel-cobalt hydrous oxides have been examined in alkaline solutions using in situ X-ray absorption fine structure (XAFS). The results obtained have indicated that cobalt in this material is present as cobaltic ions regardless of the oxidation state of nickel in the lattice. Furthermore, careful analysis of the Co K-edge Extended X-ray absorption fine structure data reveals that the co-electrodeposition procedure generates a single phase, mixed metal hydrous oxide, in which cobaltic ions occupy nickel sites in the NiO2 sheet-like layers and not two intermixed phases each consisting of a single metal hydrous oxide.

  19. Chemical structure of extracted copper from scrap Cu/ITO thin films in a room temperature ionic liquid containing iodine/iodide

    Science.gov (United States)

    Huang, Hsin-Liang; Huang, Hsin-Hung; Wei, Yu Jhe

    2016-05-01

    A RTIL (room temperature ionic liquid) containing iodine/iodide (RTIL-I) was studied to determine its coated copper extraction efficiency on the surface of scrap Cu/indium tin oxide (ITO) thin films. According to the X-ray absorption near edge structural spectra and transmission electron microscopy observations, about 95% of Cu with the size of 80 nm was stripped from scrap Cu/ITO thin film into the RTIL-I and then formed 90 nm of α-CuI and CuI2- within 30 min at 298 K. The 31P NMR (nuclear magnetic resonance) spectra suggests [PF6]- of the RTIL-I may enhance the extraction of nanoparticles into the RTIL-I.

  20. Artificial intelligence applied to the automatic analysis of absorption spectra. Objective measurement of the fine structure constant

    Science.gov (United States)

    Bainbridge, Matthew B.; Webb, John K.

    2017-01-01

    A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one `artificial intelligence' process: a genetic algorithm (Genetic Voigt Profile FIT, gvpfit); non-linear least-squares with parameter constraints (vpfit); and Bayesian model averaging (BMA). The method has broad application but here we apply it specifically to the problem of measuring the fine structure constant at high redshift. For this we need objectivity and reproducibility. gvpfit is also motivated by the importance of obtaining a large statistical sample of measurements of Δα/α. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. In contrast to previous methodologies, we use BMA to derive results using a large set of models and show that this procedure is more robust than a human picking a single preferred model since BMA avoids the systematic uncertainties associated with model choice. Numerical simulations provide stringent tests of the whole process and we show using both real and simulated spectra that the unified automated fitting procedure out-performs a human interactive analysis. The method should be invaluable in the context of future instrumentation like ESPRESSO on the VLT and indeed future ELTs. We apply the method to the zabs = 1.8389 absorber towards the zem = 2.145 quasar J110325-264515. The derived constraint of Δα/α = 3.3 ± 2.9 × 10-6 is consistent with no variation and also consistent with the tentative spatial variation reported in Webb et al. and King et al.

  1. Artificial intelligence applied to the automatic analysis of absorption spectra. Objective measurement of the fine structure constant.

    Science.gov (United States)

    Bainbridge, Matthew B.; Webb, John K.

    2017-01-01

    A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one "artificial intelligence" process: a genetic algorithm (GVPFIT); non-linear least-squares with parameter constraints (VPFIT); and Bayesian Model Averaging (BMA). The method has broad application but here we apply it specifically to the problem of measuring the fine structure constant at high redshift. For this we need objectivity and reproducibility. GVPFIT is also motivated by the importance of obtaining a large statistical sample of measurements of Δα/α. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. In contrast to previous methodologies, we use BMA to derive results using a large set of models and show that this procedure is more robust than a human picking a single preferred model since BMA avoids the systematic uncertainties associated with model choice. Numerical simulations provide stringent tests of the whole process and we show using both real and simulated spectra that the unified automated fitting procedure out-performs a human interactive analysis. The method should be invaluable in the context of future instrumentation like ESPRESSO on the VLT and indeed future ELTs. We apply the method to the zabs = 1.8389 absorber towards the zem = 2.145 quasar J110325-264515. The derived constraint of Δα/α = 3.3 ± 2.9 × 10-6 is consistent with no variation and also consistent with the tentative spatial variation reported in Webb et al. (2011) and King et al. (2012).

  2. Structural changes in a polyelectrolyte multilayer assembly investigated by reflection absorption infrared spectroscopy and sum frequency generation spectroscopy.

    Science.gov (United States)

    Kett, Peter J N; Casford, Michael T L; Yang, Amanda Y; Lane, Thomas J; Johal, Malkiat S; Davies, Paul B

    2009-02-12

    The structure of polyelectrolyte multilayer films adsorbed onto either a per-protonated or per-deuterated 11-mercaptoundecanoic acid (h-MUA/d-MUA) self assembled monolayer (SAM) on gold was investigated in air using two surface vibrational spectroscopy techniques, namely, reflection absorption infrared spectroscopy (RAIRS) and sum frequency generation (SFG) spectroscopy. Determination of film masses and dissipation values were made using a quartz crystal microbalance with dissipation monitoring (QCM-D). The films, containing alternating layers of the polyanion poly[1-[4-(3-carboxy-4-hydroxyphenylazo) benzenesulfonamido]-1,2-ethanediyl, sodium salt] (PAZO) and the polycation poly(ethylenimine) (PEI) built on the MUA SAM, were formed using the layer-by-layer electrostatic self-assembly method. The SFG spectrum of the SAM itself comprised strong methylene resonances, indicating the presence of gauche defects in the alkyl chains of the acid. The RAIRS spectrum of the SAM also contained strong methylene bands, indicating a degree of orientation of the methylene groups parallel to the surface normal. Changes in the SFG and RAIRS spectra when a PEI layer was adsorbed on the MUA monolayer showed that the expected electrostatic interaction between the polymer and the SAM, probably involving interpenetration of the PEI into the MUA monolayer, caused a straightening of the alkyl chains of the MUA and, consequently, a decrease in the number of gauche defects. When a layer of PAZO was subsequently deposited on the MUA/PEI film, further spectral changes occurred that can be explained by the formation of a complex PEI/PAZO interpenetrated layer. A per-deuterated MUA SAM was used to determine the relative contributions from the adsorbed polyelectrolytes and the MUA monolayer to the RAIRS and SFG spectra. Spectroscopic and adsorbed mass measurements combined showed that as further bilayers were constructed the interpenetration of PAZO into preadsorbed PEI layers was repeated, up to

  3. THE DIAGNOSTIC O VI ABSORPTION LINE IN DIFFUSE PLASMAS: COMPARISON OF NON-EQUILIBRIUM IONIZATION STRUCTURE SIMULATIONS TO FUSE DATA

    Energy Technology Data Exchange (ETDEWEB)

    De Avillez, Miguel A. [Department of Mathematics, University of Evora, R. Romao Ramalho 59, 7000 Evora (Portugal); Breitschwerdt, Dieter [Zentrum fuer Astronomie und Astrophysik, Technische Universitaet Berlin, Hardenbergstrasse 36, D-10623 Berlin (Germany)

    2012-12-20

    The nature of the interstellar O VI in the Galactic disk is studied by means of a multi-fluid hydrodynamical approximation, tracing the detailed time-dependent evolution of the ionization structure of the plasma. Our focus is to explore the signature of any non-equilibrium ionization condition present in the interstellar medium using the diagnostic O VI ion. A detailed comparison between the simulations and FUSE data is carried out by taking lines of sight (LOS) measurements through the simulated Galactic disk, covering an extent of 4 kpc from different vantage points. The simulation results bear a striking resemblance with the observations: (1) the N(O VI) distribution with distance and angle fall within the minimum and maximum values of the FUSE data; (2) the column density dispersion with distance is constant for all the LOS, showing a mild decrease at large distances; (3) O VI has a clumpy distribution along the LOS; and (4) the time-averaged midplane density for distances >400 pc has a value of (1.3-1.4) Multiplication-Sign 10{sup -8} cm{sup -3}. The highest concentration of O VI by mass occurs in the thermally stable (10{sup 3.9} K < T {<=} 10{sup 4.2} K; 20%) and unstable (10{sup 4.2} K < T < 10{sup 5} K; 50%) regimes, both well below its peak temperature in collisional ionization equilibrium, with the corresponding volume filling factors oscillating with time between 8%-20% and 4%-5%, respectively. These results may also be relevant for intergalactic metal absorption systems at high redshifts.

  4. Effects of the structure of the branches on the two-photon absorption properties for the multi-branched molecules with nitrogen (N) as coupling center

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In order to investigate the effects of the structure of branches on the TPA properties for multi-branched molecules, the TPA cross section is calculated by using ZINDO/SOS method. The investigated mole- cules have different branches (chomorfores based on stilbene, dithienothiophene and flourene) with nitrogen(N) as coupling center. The results show that the cooperative enhancement in multi-branched molecules depends on the structures of the branches and the structures of branches play an important role in the enhancement of the TPA cross section. The designed molecules with stilbene and dithie- nothiophene as branched possess relatively larger two-photon absorption cross sections.

  5. Effects of the structure of the branches on the two-photon absorption properties for the multi-branched molecules with nitrogen (N) as coupling center

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In order to investigate the effects of the structure of branches on the TPA properties for multi-branched molecules, the TPA cross section is calculated by using ZINDO/SOS method. The investigated molecules have different branches (chomorfores based on stilbene, dithienothiophene and flourene) with nitrogen(N) as coupling center. The results show that the cooperative enhancement in multi-branched molecules depends on the structures of the branches and the structures of branches play an important role in the enhancement of the TPA cross section. The designed molecules with stilbene and dithienothiophene as branched possess relatively larger two-photon absorption cross sections.

  6. Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations

    DEFF Research Database (Denmark)

    Zhang, Xiaoyi; Pápai, Mátyás Imre; Møller, Klaus Braagaard

    2016-01-01

    undergoes small photo-induced structural changes which are challenging to characterize. In this work, X-ray transient absorption spectroscopy with picosecond temporal resolution is employed to determine the geometric and electronic structures of the photoexcited triplet state of [Os(terpy)2]2+ (terpy: 2......,2':6',2″-terpyridine) solvated in methanol. From the EXAFS analysis, the structural changes can be characterized by a slight overall expansion of the first coordination shell [OsN6]. DFT calculations supports the XTA results. They also provide additional information about the nature of the molecular orbitals...

  7. Sound absorption features of double-layered structures coated with acoustic absorption layers%双层结构敷设声学覆盖层的吸声特性研究

    Institute of Scientific and Technical Information of China (English)

    张浩; 刘碧龙; 苏正涛

    2015-01-01

    Sound absorption features of double-layered steel structures coated with acoustic absorption layers were investigated.By introducing the interface area factor into the wave propagating theory of multiple-layered medium,the sound absorption features of acoustic coating were investigated with the improved transfer matrix method.Numerical results showed that for a double-layered steel structure with a water cavity in the middle,the coating on the inner plate can reduce the effect of cavity resonance of water between two steel plates and improve the structure’s sound absorption coefficient significantly within a lower frequency range,while the coating on the outer plate has little effect on the water cavity resonance.%利用改进的传递矩阵模型研究了双层钢结构敷设声学覆盖层的吸声特性。在分层介质传递矩阵模型的基础上,引入界面面积因素,使模型可以定性计算具有内部空腔的覆盖层吸声性能。计算结果表明:对于中间有水层的双层钢结构,仅在外层钢板敷设覆盖层,水层引起的共振将显著降低其低频吸声性能。若同时在内层钢板敷设覆盖层,则可显著提高其低频吸声性能。外层覆盖层对第一阶吸声峰值内下的频段和高频段吸声影响显著,而对第一阶吸声谷值频率附近的吸声性能影响很小。内层覆盖层则能显著提高第一阶吸声谷值频率附近的吸声系数。

  8. Coordination structure of adsorbed Zn(II) at Water-TiO2 interfaces

    Energy Technology Data Exchange (ETDEWEB)

    He, G.; Pan, G.; Zhang, M.; Waychunas, G.A.

    2011-01-15

    The local structure of aqueous metal ions on solid surfaces is central to understanding many chemical and biological processes in soil and aquatic environments. Here, the local coordination structure of hydrated Zn(II) at water-TiO{sub 2} interfaces was identified by extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES) spectroscopy combined with density functional theory (DFT) calculations. A nonintegral coordination number of average {approx}4.5 O atoms around a central Zn atom was obtained by EXAFS analysis. DFT calculations indicated that this coordination structure was consistent with the mixture of 4-coordinated bidentate binuclear (BB) and 5-coordinated bidentate mononuclear (BM) metastable equilibrium adsorption (MEA) states. The BB complex has 4-coordinated Zn, while the monodentate mononuclear (MM) complex has 6-coordinated Zn, and a 5-coordinated adsorbed Zn was found in the BM adsorption mode. DFT calculated energies showed that the lower-coordinated BB and BM modes were thermodynamically more favorable than the higher-coordinated MM MEA state. The experimentally observed XANES fingerprinting provided additional direct spectral evidence of 4- and 5-coordinated Zn-O modes. The overall spectral and computational evidence indicated that Zn(II) can occur in 4-, 5-, and 6-oxygen coordinated sites in different MEA states due to steric hindrance effects, and the coexistence of different MEA states formed the multiple coordination environments.

  9. Transmission photoemission electron microscopy for lateral mapping of the X-ray absorption structure of a metalloprotein in a liquid cell.

    Science.gov (United States)

    Panzer, D; Beck, C; Maul, J; Möller, M; Decker, H; Schönhense, G

    2008-11-01

    We use photoemission electron microscopy in an X-ray transmission mode for full-field imaging of the X-ray absorption structure of copper in the respiratory metalloprotein hemocyanin KLH1. It contains 160 oxygen binding sites. Each site reversibly binds one molecule oxygen between two copper atoms. In our setup, hemocyanin is dissolved in aqueous solution and enclosed in an ultra-high vacuum compatible liquid sample cell with silicon nitride membranes. The local X-ray absorption structure of the liquid sample is converted into photoelectrons at the microscope side of the cell acting as a photocathode. In this way, different copper valencies are laterally distinguished under in vivo-like conditions, attributed to Cu(I) in the deoxy-state and Cu(II) in the oxy-state.

  10. Mid-infrared electro-luminescence and absorption from AlGaN/GaN-based multi-quantum well inter-subband structures

    Science.gov (United States)

    Hofstetter, Daniel; Bour, David P.; Kirste, Lutz

    2014-06-01

    We present electro-modulated absorption and electro-luminescence measurements on chirped AlGaN/GaN-based multi-quantum well inter-subband structures grown by metal-organic vapour phase epitaxy. The absorption signal is a TM-polarized, 70 meV wide feature centred at 230 meV. At medium injection current, a 58 meV wide luminescence peak corresponding to an inter-subband transition at 1450 cm-1 (180 meV) is observed. Under high injection current, we measured a 4 meV wide structure peaking at 92.5 meV in the luminescence spectrum. The energy location of this peak is exactly at the longitudinal optical phonon of GaN.

  11. Mid-infrared electro-luminescence and absorption from AlGaN/GaN-based multi-quantum well inter-subband structures

    Energy Technology Data Exchange (ETDEWEB)

    Hofstetter, Daniel, E-mail: Daniel.Hofstetter@unine.ch [University of Neuchâtel, Institute of Physics, 51 Avenue de Bellevaux, Neuchâtel, CH–2009 (Switzerland); Bour, David P. [Avogy, Inc., 677 River Oaks Parkway, San Jose, California 95134 (United States); Kirste, Lutz [Fraunhofer Institute for Applied Solid State Physics (IAF), Tullastrasse 72, D-79108 Freiburg i. Brsg. (Germany)

    2014-06-16

    We present electro-modulated absorption and electro-luminescence measurements on chirped AlGaN/GaN-based multi-quantum well inter-subband structures grown by metal-organic vapour phase epitaxy. The absorption signal is a TM-polarized, 70 meV wide feature centred at 230 meV. At medium injection current, a 58 meV wide luminescence peak corresponding to an inter-subband transition at 1450 cm{sup −1} (180 meV) is observed. Under high injection current, we measured a 4 meV wide structure peaking at 92.5 meV in the luminescence spectrum. The energy location of this peak is exactly at the longitudinal optical phonon of GaN.

  12. High resolution spectrometer for extended x-ray absorption fine structure measurements in the 6 keV to 15 keV energy range

    Science.gov (United States)

    Seely, J. F.; Hudson, L. T.; Henins, Albert; Feldman, U.

    2016-11-01

    A Cauchois transmission-crystal spectrometer has been developed with high crystal resolving power in the 6 keV-15 keV energy range and sufficient sensitivity to record single-shot spectra from the Lawrence Livermore National Laboratory (LLNL) Titan laser and other comparable or more energetic lasers. The spectrometer capabilities were tested by recording the W L transitions from a laboratory source and the extended x-ray absorption fine structure (EXAFS) spectrum through a Cu foil.

  13. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Kimberly Sue [Univ. of California, Berkeley, CA (United States)

    2000-01-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  14. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, K.S.

    2000-05-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  15. Inverted Ultrathin Organic Solar Cells with a Quasi-Grating Structure for Efficient Carrier Collection and Dip-less Visible Optical Absorption

    Science.gov (United States)

    in, Sungjun; Park, Namkyoo

    2016-02-01

    We propose a metallic-particle-based two-dimensional quasi-grating structure for application to an organic solar cell. With the use of oblate spheroidal nanoparticles in contact with an anode of inverted, ultrathin organic solar cells (OSCs), the quasi-grating structure offers strong hybridization between localized surface plasmons and plasmonic gap modes leading to broadband (300~800 nm) and uniform (average ~90%) optical absorption spectra. Both strong optical enhancement in extreme confinement within the active layer (90 nm) and improved hole collection are thus realized. A coupled optical-electrical multi-physics optimization shows a large (~33%) enhancement in the optical absorption (corresponding to an absorption efficiency of ~47%, AM1.5G weighted, visible) when compared to a control OSC without the quasi-grating structure. That translates into a significant electrical performance gain of ~22% in short circuit current and ~15% in the power conversion efficiency (PCE), leading to an energy conversion efficiency (~6%) which is comparable to that of optically-thick inverted OSCs (3–7%). Detailed analysis on the influences of mode hybridization to optical field distributions, exciton generation rate, charge carrier collection efficiency and electrical conversion efficiency is provided, to offer an integrated understanding on the coupled optical-electrical optimization of ultrathin OSCs.

  16. 吸声材料及结构研究现状与展望%Research status and prospect on sound absorption materials and structure

    Institute of Scientific and Technical Information of China (English)

    张玲

    2012-01-01

      采用吸声材料和吸声结构是减少噪声污染的重要手段之一。文章主要介绍了目前吸声材料与吸声结构的分类、特点、基本用途以及实际应用中的局限性和不足之处,并提出了吸声材料和吸声结构的研究发展方向和趋势。%  The sound absorption materials and structure is one of the important means to reduce noise pollution. In this paper, the classification, characteristics, basic purpose of the current sound absorption materials and acoustic structure and deficiencies and the limitations of the actual application were mainly introduced, and the research and development direction and trend of the sound absorption materials and acoustic structure were put forward.

  17. Inverted Ultrathin Organic Solar Cells with a Quasi-Grating Structure for Efficient Carrier Collection and Dip-less Visible Optical Absorption.

    Science.gov (United States)

    In, Sungjun; Park, Namkyoo

    2016-02-23

    We propose a metallic-particle-based two-dimensional quasi-grating structure for application to an organic solar cell. With the use of oblate spheroidal nanoparticles in contact with an anode of inverted, ultrathin organic solar cells (OSCs), the quasi-grating structure offers strong hybridization between localized surface plasmons and plasmonic gap modes leading to broadband (300~800 nm) and uniform (average ~90%) optical absorption spectra. Both strong optical enhancement in extreme confinement within the active layer (90 nm) and improved hole collection are thus realized. A coupled optical-electrical multi-physics optimization shows a large (~33%) enhancement in the optical absorption (corresponding to an absorption efficiency of ~47%, AM1.5G weighted, visible) when compared to a control OSC without the quasi-grating structure. That translates into a significant electrical performance gain of ~22% in short circuit current and ~15% in the power conversion efficiency (PCE), leading to an energy conversion efficiency (~6%) which is comparable to that of optically-thick inverted OSCs (3-7%). Detailed analysis on the influences of mode hybridization to optical field distributions, exciton generation rate, charge carrier collection efficiency and electrical conversion efficiency is provided, to offer an integrated understanding on the coupled optical-electrical optimization of ultrathin OSCs.

  18. Charge transfer and local structure distortion in Zn-doped LaFe{sub 1−x}Co{sub x}AsO

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Jie, E-mail: chengj@njupt.edu.cn [College of Science, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210046 (China); Chu, Wangsheng [National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029 (China); Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Liu, Shengli; Li, Yongtao [College of Science, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210046 (China); Xu, Zhu-an, E-mail: zhuan@zju.edu.cn [Department of Physics, Zhejiang University, Hangzhou 310027 (China); Wu, Ziyu [National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029 (China); Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2014-10-15

    To understand the significant suppression of the superconducting transition temperature T{sub c} by non-magnetic Zn impurity, Zn doping effect on the electronic structure and local structure distortion for the superconductor LaFe{sub 1−x−y}Co{sub x}Zn{sub y}AsO have been investigated by X-ray absorption spectroscopy (XAS). Fe and As K-edge X-ray absorption near-edge spectroscopy (XANES) point out the charge distribution between Fe and As atoms in the presence of Zn impurities. Moreover, doping by Zn impurities the local lattice structure is finely modulated probed by Fe and As extend X-ray absorption fine structure (EXAFS). With Zn doping the Fe-As bond is rigid, while the distance of Fe-Fe pairs increases. That leads to a more distorted FeAs{sub 4} tetrahedron in the presence of Zn impurities. Therefore, in LaFe{sub 1−x}Co{sub x}Zn{sub y}AsO system the severe suppression of T{sub c} by Zn impurity is mostly associated with the more distorted FeAs{sub 4} tetrahedron.

  19. Iron (III)-silica interactions in aqueous solution: insights from X.-ray absorption fine structure spectroscopy

    Science.gov (United States)

    Pokrovski, Gleb S.; Schott, Jacques; Farges, François; Hazemann, Jean-Louis

    2003-10-01

    The influence of aqueous silica on the hydrolysis of iron(III) nitrate and chloride salts in dilute aqueous solutions ( mFe ˜ 0.01 mol/kg) was studied at ambient temperature using X-ray absorption fine structure (XAFS) spectroscopy at the Fe K-edge. Results show that in Si-free iron nitrate and chloride solutions at acid pH (pH hydroxide complexes form via Fe-(O/OH)-Fe bonds. In these polymers, the first atomic shell of iron represents a distorted octahedron with six O/OH groups and Fe-O distances ranging from 1.92 to 2.07 Å. The Fe octahedra are linked together by their edges (Fe-Fe distance 2.92-3.12 Å) and corners (Fe-Fe distance ˜3.47 ± 0.03 Å). The Fe-Fe coordination numbers ( Nedge = 1-2; Ncorner = 0.5-0.7) are consistent with the dominant presence of iron dimers, trimers and tetramers at pH 2.5 to 2.9, and of higher-polymerized species at pH > 3. At pH > 2.5 in the presence of aqueous silica, important changes in Fe(III) hydrolysis are detected. In 0.05- m Si solutions (pH ˜ 2.7-3.0), the corner linkages between Fe octahedra in the polymeric complexes disappear, and the Fe-Fe distances corresponding to the edge linkages slightly increase (Fe-Fe edge ˜ 3.12-3.14 Å). The presence of 1 to 2 silicons at 3.18 ± 0.03 Å is detected in the second atomic shell around iron. At basic pH (˜12.7), similar structural changes are observed for the iron second shell. The Fe-Si and Fe-Fe distances and coordination numbers derived in this study are consistent with (1) Fe-Si complex stoichiometries Fe 2Si 1-2 and Fe 3Si 2-3 at pH silicon tetrahedra linked to two neighboring Fe octahedra via corners. At higher Si concentration (0.16 m, polymerized silica solution) and pH ˜ 3, the signal of the Fe second shell vanishes indicating the destruction of the Fe-Fe bonds and the formation of different Fe-Si linkages. Moreover, ˜20 mol.% of Fe is found to be tetrahedrally coordinated with oxygens in the first coordination shell ( RFe-O = 1.84 Å). This new finding implies

  20. Absorption Spectra of Astaxanthin Aggregates

    CERN Document Server

    Olsina, Jan; Minofar, Babak; Polivka, Tomas; Mancal, Tomas

    2012-01-01

    Carotenoids in hydrated polar solvents form aggregates characterized by dramatic changes in their absorption spectra with respect to monomers. Here we analyze absorption spectra of aggregates of the carotenoid astaxanthin in hydrated dimethylsulfoxide. Depending on water content, two types of aggregates were produced: H-aggregates with absorption maximum around 390 nm, and J-aggregates with red-shifted absorption band peaking at wavelengths >550 nm. The large shifts with respect to absorption maximum of monomeric astaxanthin (470-495 nm depending on solvent) are caused by excitonic interaction between aggregated molecules. We applied molecular dynamics simulations to elucidate structure of astaxanthin dimer in water, and the resulting structure was used as a basis for calculations of absorption spectra. Absorption spectra of astaxanthin aggregates in hydrated dimethylsulfoxide were calculated using molecular exciton model with the resonance interaction energy between astaxanthin monomers constrained by semi-e...

  1. Electronic structure of organometal halide perovskite CH3NH3BiI3 and optical absorption extending to infrared region

    Science.gov (United States)

    Zhu, H. X.; Liu, J.-M.

    2016-11-01

    The electronic structure and optical absorption spectrum of organometal halide perovskite compound CH3NH3BiI3 as a substituting candidate of well-concerned CH3NH3PbI3 not only for environmental friendly consideration are studied using the first principles calculations. It is revealed that a Bi replacement of Pb in CH3NH3PbI3 does not change seriously the band edge structure but the bandgap becomes narrow. Consequently, CH3NH3BiI3 exhibits not only stronger visible light absorption than CH3NH3PbI3 does but more strong absorption in the infrared region, which is however absent in CH3NH3PbI3. It is suggested that CH3NH3BiI3 may be one of even more promising alternatives to CH3NH3PbI3 for spectrum-broad and highly-efficient solar cells.

  2. Electronic structure, magnetic and structural properties of Ni doped ZnO nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Shalendra, E-mail: shailuphy@gmail.com [School of Materials Science and Engineering, Changwon National University, 9 Sarim dong, Changwon 641 773 (Korea, Republic of); Vats, Prashant [Material Science Research Laboratory, Department of Physics, S. V. College, Aligarh 202001, Uttar Pradesh (India); Gautam, S. [Advanced Analysis Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Gupta, V.P.; Verma, K.D. [Material Science Research Laboratory, Department of Physics, S. V. College, Aligarh 202001, Uttar Pradesh (India); Chae, K.H. [Advanced Analysis Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Hashim, Mohd [Department of Applied Physics, Aligarh Muslim University, Aligarh 202-002 (India); Choi, H.K., E-mail: hkchoi99@changwon.ac.kr [Department of Mechatronics Convergence, College of Engineering, Changwon National University, Changwon 641 773 (Korea, Republic of)

    2014-11-15

    Highlights: • XRD, and HR-TEM results show the single phase nature of Ni doped ZnO nanoparticles. • dc magnetization results indicate the RT-FM in Ni doped ZnO nanoparticles. • Ni L{sub 3,2} edge NEXAFS spectra infer that Ni ions are in +2 valence state. • O K edge NEXAFS spectra show that O vacancy increases with Ni doping in ZnO. - Abstract: We report structural, magnetic and electronic structural properties of Ni doped ZnO nanoparticles prepared by auto-combustion method. The prepared nanoparticles were characterized by using X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, and dc magnetization measurements. The XRD and HR-TEM results indicate that Ni doped ZnO nanoparticles have single phase nature with wurtzite lattice and exclude the presence of secondary phase. NEXAFS measurements performed at Ni L{sub 3,2}-edges indicates that Ni ions are in +2 valence state and exclude the presence of Ni metal clusters. O K-edge NEXAFS spectra indicate an increase in oxygen vacancies with Ni-doping, while Zn L{sub 3,2}-edge show the absence of Zn-vacancies. The magnetization measurements performed at room temperature shows that pure and Ni doped ZnO exhibits ferromagnetic behavior.

  3. Influence of structural disorder on soft x-ray optical behavior of NbC thin films

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Amol, E-mail: amolphy@rrcat.gov.in, E-mail: rrcat.amol@gmail.com; Modi, Mohammed H.; Sinha, A. K.; Lodha, G. S. [Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452 013 (India); Rajput, Parasmani [Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

    2015-05-07

    Structural and chemical properties of compound materials are modified, when thin films are formed from bulk materials. To understand these changes, a study was pursued on niobium carbide (NbC) thin films of different thicknesses deposited on Si (100) substrate using ion beam sputtering technique. Optical response of the film was measured in 4–36 nm wavelength region using Indus-1 reflectivity beamline. A discrepancy in soft x-ray performance of NbC film was observed which could not be explained with Henke's tabulated data (see http://henke.lbl.gov/optical{sub c}onstants/ ). In order to understand this, detailed structural and chemical investigations were carried out using x-ray reflectivity, grazing incidence x-ray diffraction, x-ray absorption near edge structure, extended x-ray absorption fine structure, and x-ray photoelectron spectroscopy techniques. It was found that the presence of unreacted carbon and Nb deficiency due to reduced Nb-Nb coordination are responsible for lower soft x-ray reflectivity performance. NbC is an important material for soft x-ray optical devices, hence the structural disorder need to be controlled to achieve the best performances.

  4. Influence of structural disorder on soft x-ray optical behavior of NbC thin films

    Science.gov (United States)

    Singh, Amol; Modi, Mohammed H.; Rajput, Parasmani; Sinha, A. K.; Lodha, G. S.

    2015-05-01

    Structural and chemical properties of compound materials are modified, when thin films are formed from bulk materials. To understand these changes, a study was pursued on niobium carbide (NbC) thin films of different thicknesses deposited on Si (100) substrate using ion beam sputtering technique. Optical response of the film was measured in 4-36 nm wavelength region using Indus-1 reflectivity beamline. A discrepancy in soft x-ray performance of NbC film was observed which could not be explained with Henke's tabulated data (see http://henke.lbl.gov/optical_constants/). In order to understand this, detailed structural and chemical investigations were carried out using x-ray reflectivity, grazing incidence x-ray diffraction, x-ray absorption near edge structure, extended x-ray absorption fine structure, and x-ray photoelectron spectroscopy techniques. It was found that the presence of unreacted carbon and Nb deficiency due to reduced Nb-Nb coordination are responsible for lower soft x-ray reflectivity performance. NbC is an important material for soft x-ray optical devices, hence the structural disorder need to be controlled to achieve the best performances.

  5. Absorption enhancement by matching the cross-section of plasmonic nanowires to the field structure of tightly focused beams.

    Science.gov (United States)

    Normatov, Alexander; Spektor, Boris; Leviatan, Yehuda; Shamir, Joseph

    2011-04-25

    Nanostructured materials, designed for enhanced light absorption, are receiving increased scientific and technological interest. In this paper we propose a physical criterion for designing the cross-sectional shape of plasmonic nanowires for improved absorption of a given tightly focused illumination. The idea is to design a shape which increases the matching between the nanowire plasmon resonance field and the incident field. As examples, we design nanowire shapes for two illumination cases: a tightly focused plane wave and a tightly focused beam containing a line singularity. We show that properly shaped and positioned silver nanowires that occupy a relatively small portion of the beam-waist area can absorb up to 65% of the total power of the incident beam.

  6. A study of structural differences between TBM patients' and non-TBM persons' CSF using UV-Vis absorption spectroscopy

    Science.gov (United States)

    Xu, Fangcheng; Wang, Xin; Xu, Huajia; Wang, Kai

    2016-01-01

    Tuberculous meningitis (TBM) is a very common infectious disease in the central nervous system. The delay of diagnosing and treating TBM will lead to high disability and mortality of TBM. Hence, it is very important to promptly diagnose TBM early. In this work, we proposed a new method for diagnosing TBM with CSF samples by using UV-Vis absorption spectroscopy. CSF samples from TBM patients and non-TBM persons were compared, and the sensitivity, specificity, accuracy, positive predictive value reached 83.6%, 69.8%, 77.2%, 76.1% respectively. Our work indicated investigation of CSF using UV-Vis absorption spectroscopy might become a potentially useful method for TBM diagnosis.

  7. Protein dynamics in an intermediate state of myoglobin: optical absorption, resonance Raman spectroscopy, and x-ray structure analysis.

    OpenAIRE

    N. Engler; Ostermann, A; Gassmann, A.; Lamb, D C; Prusakov, V E; J. Schott; Schweitzer-Stenner, R; Parak, F. G.

    2000-01-01

    A metastable state of myoglobin is produced by reduction of metmyoglobin at low temperatures. This is done either by irradiation with x-rays at 80 K or by electron transfer from photoexcited tris(2, 2'-bipyridine)-ruthenium(II) at 20 K. At temperatures above 150 K, the conformational transition toward the equilibrium deoxymyoglobin is observed. X-ray crystallography, Raman spectroscopy, and temperature-dependent optical absorption spectroscopy show that the metastable state has a six-ligated ...

  8. Imaging of diffuse H I absorption structure in the SSA22 proto-cluster region at z = 3.1

    Science.gov (United States)

    Mawatari, Ken; Inoue, Akio K.; Yamada, Toru; Hayashino, Tomoki; Otsuka, Takuya; Matsuda, Yuichi; Umehata, Hideki; Ouchi, Masami; Mukae, Shiro

    2017-01-01

    Using galaxies as background light sources to map intervening Lyα absorption is a novel approach to study the interplay among galaxies, the circum-galactic medium (CGM), and the intergalactic medium (IGM). Introducing a new measure of z = 3.1 H I Lyα absorption relative to the cosmic mean, ΔNB497, estimated from photometric data of star-forming galaxies at 3.3 ⪉ z ⪉ 3.5, we have made two-dimensional ΔNB497 maps in the z = 3.1 SSA22 proto-cluster region and two control fields (SXDS and GOODS-N fields) with a spatial resolution of ˜5 comoving Mpc. The ΔNB497 measurements in the SSA22 field are systematically larger than those in the control fields, and this H I absorption enhancement extends more than 50 comoving Mpc. The field-averaged (i.e., ˜50 comoving Mpc scale) ΔNB497 and the overdensity of Lyα emitters (LAEs) seem to be correlated, while there is no clear dependency of the ΔNB497 on the local LAE overdensity in a few comoving Mpc scale. These results suggest that diffuse H I gas spreads out in/around the SSA22 proto-cluster. We have also found an enhancement of ΔNB497 at a projected distance <100 physical kpc from the nearest z = 3.1 galaxies at least in the SSA22 field, which is probably due to H I gas associated with the CGM of individual galaxies. The H I absorption enhancement in the CGM-scale tends to be weaker around galaxies with stronger Lyα emission, which suggests that the Lyα escape fraction from galaxies depends on hydrogen neutrality in the CGM.

  9. Mass transfer characteristics of a structured packing for ammonia rectification in ammonia-water absorption refrigeration systems

    Energy Technology Data Exchange (ETDEWEB)

    Sieres, Jaime; Fernandez-Seara, Jose [Area de Maquinas y Motores Termicos, E.T.S. de Ingenieros Industriales, University of Vigo, Campus Lagoas-Marcosende N9, 36310 Vigo (Spain)

    2007-01-15

    In ammonia-water absorption refrigeration systems a purification process of the vapours produced in the generator is required. One type of equipment to carry out the purification process is a packed column. However, detailed experimental studies at the normal operating conditions found in ammonia-water absorption refrigeration systems have not been found. An experimental facility has been designed and built to study the ammonia-water rectification in packed columns. Experimental tests have been performed at the normal operating conditions found in the high-pressure stage of a small power ammonia-water absorption refrigeration system. In this paper, the experimental set-up is described and experimental results of the height equivalent to a theoretical plate (HETP) and the volumetric mass transfer coefficient of a rectifying section with the Sulzer BX packing are presented. The HETP values and the experimental mass transfer coefficients are compared with different data and correlations proposed in the literature; it has been found that the differences are appreciable. (author)

  10. Optimization of cubic GaN/AlGaN quantum well-based structures for intersubband absorption in the infrared spectral range

    Science.gov (United States)

    Radosavljević, Ana; Radovanović, Jelena; Milanović, Vitomir

    2014-03-01

    A method is proposed for the optimization of structural parameters of GaN/AlGaN quantum wells and Bragg-confined structures, with respect to peak intersubband absorption from the ground to the first excited electronic state in the mid and near infrared spectral range. It is based on the application of the Genetic Algorithm and delivers globally optimal structures with a preset number of embedded layers. Simple rectangular quantum well profile is investigated for the maximal Stark effect and applications to tunable mid-infrared photodetectors. In case of Bragg-confined structures, an above the barrier bound state is used to extend the range of transition energies above the values available in conventional quantum wells. The effects of band nonparabolicity are taken into account.

  11. DFT study of the structural transformations and absorption properties of crystalline 2,6-dimethyl-4-(diphenylmethylene)-2,5-cyclohexadienone under hydrostatic compression

    Science.gov (United States)

    Chen, Limin; Fang, Henan; Xie, Qiyun

    In this work, a detailed study of the structural, electronic and absorption properties of crystalline 2,6-dimethyl-4-(diphenylmethylene)-2,5-cyclohexadienone with α form (α-DDCD) in the pressure range of 0-250GPa is performed by density-functional theory (DFT) calculations. The particular analysis of the variation tendencies of the lattice constants, bond lengths and bond angles under different pressures shows that there occur complex transformations in α-DDCD under compression. In addition, it can be see that the b-direction is much stiffer than the a- and c-axes in the structure of α-DDCD, suggesting the compressible crystal of α-DDCD has anisotropy. Then, by analyzing the bandgap and density of states (DOS) of α-DDCD, it is found that the crystal undergoes a phase transformation from semiconductor to metal at 90GPa and it becomes more sensitive under compression. Besides, in the pressure range 110-170GPa, repeated transformations between metal and semiconductor occur four times, suggesting the structural instability of α-DDCD in this pressure range. Finally, the relatively high optical activity with the pressure increases of α-DDCD is seen from the absorption spectra, and two obvious structural transformations are also observed at 130GPa and 140GPa, respectively.

  12. Synthesis and microwave absorption enhancement of graphene@Fe3O4@SiO2@NiO nanosheet hierarchical structures.

    Science.gov (United States)

    Wang, Lei; Huang, Ying; Sun, Xu; Huang, Haijian; Liu, Panbo; Zong, Meng; Wang, Yan

    2014-03-21

    Hierarchical structures of graphene@Fe3O4@SiO2@NiO nanosheets were prepared by combining the versatile sol-gel process with a hydrothermal reaction. Graphene@Fe3O4 composites were first synthesized by the reduction reaction between FeCl3 and diethylene glycol (DEG) in the presence of GO. Then, graphene@Fe3O4 was coated with SiO2 to obtain graphene@Fe3O4@SiO2. Finally, NiO nanosheets were grown perpendicularly on the surface of graphene@Fe3O4@SiO2 and graphene@Fe3O4@SiO2@NiO nanosheet hierarchical structures were formed. Moreover, the microwave absorption properties of both graphene@Fe3O4 and graphene@Fe3O4@SiO2@NiO nanosheets were investigated between 2 and 18 GHz microwave frequency bands. The electromagnetic data demonstrate that graphene@Fe3O4@SiO2@NiO nanosheet hierarchical structures exhibit significantly enhanced microwave absorption properties compared with graphene@Fe3O4, which probably originate from the unique hierarchical structure with a large surface area and high porosity.

  13. Medieval glass from the Cathedral in Paderborn: a comparative study using X-ray absorption spectroscopy, X-ray fluorescence, and inductively coupled laser ablation mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Hormes, J. [University of Saskatchewan, Canadian Light Source Inc., Saskatoon, SK (Canada); Louisiana State University, CAMD, Baton Rouge, LA (United States); Roy, A.; Bovenkamp, G.L. [Louisiana State University, CAMD, Baton Rouge, LA (United States); Simon, K. [University of Goettingen, Geochemistry, Centre for Geosciences, Goettingen (Germany); Kim, C.Y. [University of Saskatchewan, Canadian Light Source Inc., Saskatoon, SK (Canada); Boerste, N. [Faculty for Theology Paderborn, Paderborn (Germany); Gai, S. [LWL - Archaeologie fuer Westfalen, Muenster (Germany)

    2013-04-15

    We have investigated four stained glass samples recovered from an archaeological excavation at the Cathedral in Paderborn (Germany) between 1978 and 1980. On two of the samples there are parts of paintings. Concentrations of major elements were determined using two independent techniques: LA-ICP-MS (a UV laser ablation microsampler combined with an inductively coupled plasma mass spectrometer) and synchrotron radiation X-ray excited X-ray fluorescence (SR-XRF). The SR-XRF data were quantified by using the program package PyMCA developed by the software group of the ESRF in Grenoble. Significant differences were found between the concentrations determined by the two techniques that can be explained by concentration gradients near the surface of the glasses caused, for example, by corrosion/leaching processes and the different surface sensitivities of the applied techniques. For several of the elements that were detected in the glass and in the colour pigments used for the paintings X-ray absorption near edge structure (XANES) spectra were recorded in order to determine the chemical speciation of the elements of interest. As was expected, most elements in the glass were found as oxides in their most stable form. Two notable exceptions were observed: titanium was not found as rutile - the most stable form of TiO{sub 2} - but in the form of anatase, and lead was not found in one defined chemical state but as a complex mixture of oxide, sulphate, and other compounds. (orig.)

  14. Molecular orientation and electronic structure at organic heterojunction interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Shu [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Zhong, Jian Qiang; Wee, Andrew T.S. [Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Chen, Wei, E-mail: phycw@nus.edu.sg [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); National University of Singapore (Suzhou) Research Institute, Suzhou (China)

    2015-10-01

    Highlights: • Molecular orientation at the organic heterojunction interfaces. • Energy level alignments at the organic heterojunction interfaces. • Gap-states mediated interfacial energy level alignment. - Abstract: Due to the highly anisotropic nature of π-conjugated molecules, the molecular orientation in organic thin films can significantly affect light absorption, charge transport, energy level alignment (ELA) and hence device performance. Synchrotron-based near-edge X-ray absorption fine structure (NEXAFS) spectroscopy represents a powerful technique for probing molecular orientation. The aim of this review paper is to provide a balanced assessment on the investigation of molecular orientation at the organic–organic heterojunction (OOH) interface by NEXAFS, as well as the gap-states mediated orientation dependent energy level alignment at OOH interfaces. We highlight recent progress in elucidating molecular orientation at OOH interfaces dominated by various interfacial interactions, gap-states controlled orientation dependent energy level alignments at OOH interfaces, and the manipulations of molecular orientation and ELA in OOH.

  15. Crystal structure and reverse saturable absorption study of two new Schiff base, (E)-N-benzylidene-2-methylaniline and N,N′-methanediylidenedianiline

    Energy Technology Data Exchange (ETDEWEB)

    Li, Tingbin, E-mail: tscltb@aliyun.com [Department of Material Science and Technology, Taishan University, Taian City, Shandong Province 271021 (China); Hu, Yali [Department of Material Science and Technology, Taishan University, Taian City, Shandong Province 271021 (China); Ma, Chunlin [Department of Chemistry, Liaocheng University, Liaocheng City, Shandong Province 252059 (China); Zhang, Jianping; Li, Zhen; He, Guofang [Department of Material Science and Technology, Taishan University, Taian City, Shandong Province 271021 (China)

    2013-08-15

    Two new Schiff base, (E)-N-benzylidene-2-methylaniline (CH{sub 3}C{sub 6}H{sub 4}N=CHC{sub 6}H{sub 5}) (1) and N,N′-methanediylidenedianiline (C{sub 6}H{sub 5}N=C=NC{sub 6}H{sub 5}) (2) have been synthesized and characterized by IR and Single crystal X-Ray Diffraction. Their thermal stability was determined by TGA-DSC. Reverse saturable absorption (RSA) nonlinear optical effect has been observed in their methanol solution using open-aperture Z-scan technique with 20 picosecond (ps) pulses at wavelength 1064 nm. Their molecular two-photon absorption cross-section σ{sub 2} was determined and the theoretical mechanism was analyzed by simplied five-energy-band model. - Highlights: • Two new Schiff base were synthesized. • Their crystals structure has been determined. • Reverse saturable absorption nonlinear optical effect has been observed in their methanol solutions.

  16. A nearly on-axis spectroscopic system for simultaneously measuring UV-visible absorption and X-ray diffraction in the SPring-8 structural genomics beamline.

    Science.gov (United States)

    Sakaguchi, Miyuki; Kimura, Tetsunari; Nishida, Takuma; Tosha, Takehiko; Sugimoto, Hiroshi; Yamaguchi, Yoshihiro; Yanagisawa, Sachiko; Ueno, Go; Murakami, Hironori; Ago, Hideo; Yamamoto, Masaki; Ogura, Takashi; Shiro, Yoshitsugu; Kubo, Minoru

    2016-01-01

    UV-visible absorption spectroscopy is useful for probing the electronic and structural changes of protein active sites, and thus the on-line combination of X-ray diffraction and spectroscopic analysis is increasingly being applied. Herein, a novel absorption spectrometer was developed at SPring-8 BL26B2 with a nearly on-axis geometry between the X-ray and optical axes. A small prism mirror was placed near the X-ray beamstop to pass the light only 2° off the X-ray beam, enabling spectroscopic analysis of the X-ray-exposed volume of a crystal during X-ray diffraction data collection. The spectrometer was applied to NO reductase, a heme enzyme that catalyzes NO reduction to N2O. Radiation damage to the heme was monitored in real time during X-ray irradiation by evaluating the absorption spectral changes. Moreover, NO binding to the heme was probed via caged NO photolysis with UV light, demonstrating the extended capability of the spectrometer for intermediate analysis.

  17. Electronic and atomic structures of the Sr3Ir4Sn13 single crystal: A possible charge density wave material

    Science.gov (United States)

    Wang, H.-T.; Srivastava, M. K.; Wu, C.-C.; Hsieh, S.-H.; Wang, Y.-F.; Shao, Y.-C.; Liang, Y.-H.; Du, C.-H.; Chiou, J.-W.; Cheng, C.-M.; Chen, J.-L.; Pao, C.-W.; Lee, J.-F.; Kuo, C. N.; Lue, C. S.; Wu, M.-K.; Pong, W.-F.

    2017-01-01

    X-ray scattering (XRS), x-ray absorption near-edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) spectroscopic techniques were used to study the electronic and atomic structures of the high-quality Sr3Ir4Sn13 (SIS) single crystal below and above the transition temperature (T* ≈ 147 K). The evolution of a series of modulated satellite peaks below the transition temperature in the XRS experiment indicated the formation of a possible charge density wave (CDW) in the (110) plane. The EXAFS phase derivative analysis supports the CDW-like formation by revealing different bond distances [Sn1(2)-Sn2] below and above T* in the (110) plane. XANES spectra at the Ir L3-edge and Sn K-edge demonstrated an increase (decrease) in the unoccupied (occupied) density of Ir 5d-derived states and a nearly constant density of Sn 5p-derived states at temperatures T atomic structures and the CDW-like phase in the SIS single crystal. PMID:28106144

  18. Thermal and magnetic anomalies of α-iron: an exploration by extended x-ray absorption fine structure spectroscopy and synchrotron x-ray diffraction

    Science.gov (United States)

    Boccato, Silvia; Sanson, Andrea; Kantor, Innokenty; Mathon, Olivier; Dyadkin, Vadim; Chernyshov, Dmitry; Carnera, Alberto; Pascarelli, Sakura

    2016-09-01

    The local structure and dynamics of α-iron have been investigated by extended x-ray absorption fine structure (EXAFS) spectroscopy and x-ray diffraction (XRD) in order to shed light on some thermal and magnetic anomalies observed in the last decades. The quantitative EXAFS analysis of the first two coordination shells reveals a peculiar local vibrational dynamics of α-iron: the second neighbor distance exhibits anharmonicity and vibrational anisotropy larger than the first neighbor distance. We search for possible distortions of the bcc structure to justify the unexplained magnetostriction anomalies of α-iron and provide a value for the maximum dislocation of the central Fe atom. No thermal anomalies have been detected from the current XRD data. On the contrary, an intriguing thermal anomaly at about 150 K, ascribed to a stiffening of the Fe-Fe bonds, was found by EXAFS.

  19. The structures of T6, T3R3 and R6 bovine insulin: combining X-ray diffraction and absorption spectroscopy

    DEFF Research Database (Denmark)

    Frankær, Christian Grundahl; Knudsen, Marianne Vad; Noren, Katarina;

    2012-01-01

    B1 were observed in the R6 insulin structure, resulting in an eightfold doubling of the unit-cell volume upon cooling. The zinc coordination in each conformation was studied by X-ray absorption spectroscopy (XAS), including both EXAFS and XANES. Zinc adopts a tetrahedral coordination in all R3 sites......The crystal structures of three conformations, T6, T3R3 and R6, of bovine insulin were solved at 1.40, 1.30 and 1.80 Å resolution, respectively. All conformations crystallized in space group R3. In contrast to the T6 and T3R3 structures, different conformations of the N-terminal B-chain residue Phe...... and an octahedral coordination in T3 sites. The coordination distances were refined from XAS with a standard deviation of

  20. X-ray transient absorption structural characterization of the 3MLCT triplet excited state of cis-[Ru(bpy)2(py)2]2+.

    Science.gov (United States)

    Borfecchia, Elisa; Garino, Claudio; Salassa, Luca; Ruiu, Tiziana; Gianolio, Diego; Zhang, Xiaoyi; Attenkofer, Klaus; Chen, Lin X; Gobetto, Roberto; Sadler, Peter J; Lamberti, Carlo

    2013-05-14

    The excited state dynamics and structure of the photochemically active complex cis-[Ru(bpy)2(py)2](2+) have been investigated using optical transient absorption (OTA) and X-ray transient absorption (XTA) spectroscopy, and density functional theory (DFT). Upon light-excitation in aqueous solution cis-[Ru(bpy)2(py)2](2+) undergoes ultrafast dissociation of one pyridine ligand to form cis-[Ru(bpy)2(py)(H2O)](2+). OTA measurements highlighted the presence of two major time components of 1700 ps and 130 ps through which the system decays to the ground-state and evolves towards the photoproduct. XTA data were acquired after 150 ps, 500 ps, and 3000 ps from laser excitation (λexc = 351 nm) and provided the transient structure of the (3)MLCT state corresponding to the longer time component in the OTA experiment. In excellent agreement with DFT, XTA shows that the (3)MLCT geometry is characterized by an elongation of the dissociating Ru-N(py) bond and a shortening of the trans Ru-N(bpy) bond with respect to the ground state. Conversely, calculations show that the (3)MC state has a highly distorted structure with Ru-N(py) bonds between 2.77-3.05 Å.

  1. Dispersion-corrected DFT study on the structural transformations and absorption properties of crystalline 3‧-Amino-3‧-deoxyadenosine

    Science.gov (United States)

    Guo, Ying; Zhao, Xingqiang; Liu, Qingqing

    2017-01-01

    In this work, the structural, electronic and absorption properties of crystalline 3‧-Amino-3‧-deoxyadenosine (3‧-AD) under hydrostatic compression of 0-300 GPa have been studied by using density functional theory with dispersion correction. The crystal structure of 3‧-AD was relaxed using three types of exchange correlation energy and two types of van der Waals corrections at ambient conditions. The results indicate that PBE-TS is the best functional for studying 3‧-AD. In addition, the c-direction is much stiffer than the a- and b-axis at 0-150 GPa, suggesting the 3‧-AD crystal is anisotropic in the certain pressure region. Besides, pressured-induced formations of covalent bonds in P1 and P1z molecules results the formation of new four-atom ring at 110 GPa, and new five-atom ring at 290 GPa, resceptively. Then, the analysis of the band gap and DOS (PDOS) of 3‧-AD indicate that its electronic character changes from insulator at 90 GPa into semiconductor, but the electron transition is much different at 110 GPa. Moreover, the relatively high optical activity with the pressure increases of 3‧-AD is seen from the absorption coefficients, and two obvious structural transformations are also observed at 50 GPa and 100 GPa, respectively.

  2. Growth, structure, defects and polarized absorption spectral properties of Er:Yb:YCa{sub 4}O(BO{sub 3}){sub 3} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Degao, E-mail: qduzhdg@163.com [College of Physics, Qingdao University, Qingdao 266071 (China); Institute of Complexity Science, Qingdao University, Qingdao 266071 (China); Teng, Bing, E-mail: 5108tb@163.com [College of Physics, Qingdao University, Qingdao 266071 (China); Key Laboratory of Photonics Materials and Technology in Universities of Shandong (Qingdao University), Qingdao 266071 (China); Kong, Weijin; Zhang, Shiming; Li, Yuyi [College of Physics, Qingdao University, Qingdao 266071 (China); Key Laboratory of Photonics Materials and Technology in Universities of Shandong (Qingdao University), Qingdao 266071 (China); Li, Jianhong [CRYSTECH Inc., 266107 Qingdao (China); Yang, Liting; Cao, Lifeng [College of Physics, Qingdao University, Qingdao 266071 (China); Key Laboratory of Photonics Materials and Technology in Universities of Shandong (Qingdao University), Qingdao 266071 (China); Van Smaalen, Sander [Laboratory of Crystallography, University of Bayreuth, Bayreuth 95447 (Germany)

    2016-01-15

    YCa{sub 4}O(BO{sub 3}){sub 3} (YCOB) crystals co-doped with 3 at% Er{sup 3+} and 20 at% Yb{sup 3+} were successfully grown by the Czochralski method. X-ray powder diffraction (XRPD) results show that the as-grown Er:Yb:YCOB crystal belongs to the monoclinic system with space group Cm. And the lattice parameters are a=8.076(8) Å, b=16.023(7) Å, c=3.528(4) Å and β=101.15(4)°. Crystal defects were revealed by chemical etching experiments. The density of etch pits, attributed to dislocations and observed on (010) planes, was found to be not uniform along the crystal diameter. The detailed polarized absorption spectra were measured. The polarized absorption cross sections at 977 nm are 1.01×10{sup −20}, 1.22×10{sup −20} and 1.05×10{sup −20} cm{sup 2} for E//X, E//Y and E//Z, respectively. And the polarized absorption cross sections at 1538 nm is about 1.86×10{sup −20} cm{sup 2} for both E//X and E//Z, but for E//Y the result is 1.03×10{sup −20} cm{sup 2}, which is much smaller. The relationship between the crystal structure and absorption spectra was discussed. - Graphical abstract: The as-grown bulk Er:Yb:YCOB crystal (the long axis is along the b-axis) and LeBail fit to the XRPD pattern of Er:Yb:YCOB (top) compared to the diffraction pattern of YCOB from the JCPDS data bank (bottom). Reflection markers indicate the calculated reflection positions. The middle trace gives the difference between observed and calculated intensity. Reflection indices corresponding to the strongest diffraction peaks are marked on the experimental pattern. - Highlights: • Er:Yb:YCOB crystal with a new composition was grown. • XRPD and FT-IR showed a certain degree of deformation in the crystal structure. • Detailed polarized absorption cross sections at 977 nm and 1538 nm were calculated. • Crystal defects were clearly revealed by chemical etching experiments.

  3. The dust scattering component of X-ray extinction: Effects on continuum fitting and high-resolution absorption edge structure

    CERN Document Server

    Corrales, L; Wilms, J; Baganoff, F

    2016-01-01

    Small angle scattering by dust grains causes a significant contribution to the total interstellar extinction for any X-ray instrument with sub-arcminute resolution (Chandra, Swift, XMM-Newton). However, the dust scattering component is not included in the current absorption models: phabs, tbabs, and tbnew. We simulate a large number of Chandra spectra to explore the bias in the spectral fit and NH measurements obtained without including extinction from dust scattering. We find that without incorporating dust scattering, the measured NH will be too large by a baseline level of 25%. This effect is modulated by the imaging resolution of the telescope, because some amount of unresolved scattered light will be captured within the aperture used to extract point source information. In high resolution spectroscopy, dust scattering significantly enhances the total extinction optical depth and the shape of the photoelectric absorption edges. We focus in particular on the Fe-L edge at 0.7 keV, showing that the total ext...

  4. Reduction of hypervalent iodine by coordination to iron(iii) and the crystal structures of PhIO and PhIO2

    DEFF Research Database (Denmark)

    Wegeberg, Christina; Frankær, Christian Grundahl; McKenzie, Christine J.

    2016-01-01

    and Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy, we have determined the unknown crystal structure of PhIO, along with a new phase of iodylbenzene (β-PhIO2) using the Rietveld method. Analogous 1-D chains of halogen bonded [O-IO-I] motifs are the dominant supramolecular interactions between Ph......The iodine L3-edge X-ray Absorption Near Edge Structure (XANES) of organic and inorganic iodine compounds with formal iodine oxidation states ranging from -1 to +7 shows edge energies spanning from 4560.8 eV to 4572.5 eV. These were used to calibrate the oxidation state of iodine in a unique iron......IO and PhIO2 monomers in each structure respectively and the polymeric structures rationalise the general insolubility of these oxygen atom transfer reagents. A double stack of phenyl units in PhIO is found between the layers of the halogen bonded O/I chains. In the case of PhIO, C-Hπ interactions between...

  5. Electronic structure of nickel porphyrin NiP: Study by X-ray photoelectron and absorption spectroscopy

    Science.gov (United States)

    Svirskiy, G. I.; Sergeeva, N. N.; Krasnikov, S. A.; Vinogradov, N. A.; Sergeeva, Yu. N.; Cafolla, A. A.; Preobrajenski, A. B.; Vinogradov, A. S.

    2017-02-01

    Energy distributions and properties of the occupied and empty electronic states for a planar complex of nickel porphyrin NiP are studied by X-ray photoemission and absorption spectroscopy techniques. As a result of the analysis of the experimental spectra of valence photoemission, the nature and energy positions of the highest occupied electronic states were determined: the highest occupied state is formed mostly by atomic states of the porphine ligand; the following two states are associated with 3 d states of the nickel atom. It was found that the lowest empty state is specific and is described by the σ-type b 1 g MO formed by empty Ni3{d_{{x^2} - {y^2}}}-states and occupied 2 p-states of lone electron pairs of nitrogen atoms. This specific nature of the lowest empty state is a consequence of the donor-acceptor chemical bond in NiP.

  6. Electronic structure of some adenosine receptor antagonists. III. Quantitative investigation of the electronic absorption spectra of alkyl xanthines

    Science.gov (United States)

    Moustafa, H.; Shalaby, Samia H.; El-sawy, K. M.; Hilal, Rifaat

    2002-07-01

    Quantitative and comparative investigation of the electronic absorption spectra of theophylline, caffeine and their derivatives is reported. The spectra of theophylline, caffeine and theobromine were compared to establish the predominant tautomeric species in solution. This comparison, analysis of solvent effects and assignments of the observed transitions via MO computations indicate the exits of only one tautomeric species in solution that is the N7 form. A low-lying triplet state was identified which corresponds to a HOMO-LUMO transition. This relatively long-lived T 1 state is always less polar than the ground state and may very well underlie the photochemical reactivity of alkyl xanthines. Substituents of different electron donating or withdrawing strengths and solvent effects are investigated and analyzed. The present analysis is facilitated via computer deconvolution of the observed spectra and MO computation.

  7. MTMD-耗能框架填充墙减震数值分析%Numerical analysis on shock absorption and damping effect of frame structure-MTMD

    Institute of Scientific and Technical Information of China (English)

    黄炜; 王猛; 卢俊龙; 何明胜; 张程华

    2012-01-01

    The enclosure wall vibration-absorption structure is a new kind of frame structure with MTMD system, in which the enclosure wall acts as a mass block in TMD, can overcome the shortcoming that the frame structures can't absorb energy persistently. In order to study the vibration-absorption effect of the MTMD in enclosure wall structures and apply the MTMD technology in structure design conveniently, damping parameters of vibration-absorption device in MTMD-steel frame structure were studied based on the vibration-absorption principle of MTMD systems and parameter optimal design method. The vibration performance of the structure was calculated by using the finite element software SAP2000. By the time-history analysis, the accelerations and displacements of the traditional steel-frame model and MTMD-steel frame model were compared. The results indicate that; MTMD-steel frame structure with the enclosure wall has a significant seismic reduction effect. The periods of the MTMD model are 2 or 3 times more than those of the general frames according to the modal analysis. It can effectively reduce the structural response; the damping rate reaches generally about 5% -40% in accordance with the time-history analysis,. The analysis provides a theoretical basis and reference to construction design.%在多功能围护墙减震结构体系中,围护墙作为一个质量调谐减震阻尼器(TMD)中的质量块,可以克服传统框架结构在动力荷载作用下不能持久耗能的缺点.为了研究新型围护墙减震结构的减震性能,使MTMD减震技术更好的应用于结构设计,结合MTMD体系的减震原理、参数优化设计方法,对MTMD-钢框架结构系统的减震装置参数进行分析;应用SAP2000数值分析软件对结构的振动特性进行计算;采用时程分析法分别对普通钢框架、MTMD减震钢框架的地震反应进行对比分析.计算结果表明:基于多功能围护墙减震结构体系的MTMD钢框架具有显著的减

  8. Differences in Copper Absorption and Accumulation between Copper-Exclusion and Copper-Enrichment Plants: A Comparison of Structure and Physiological Responses.

    Science.gov (United States)

    Fu, Lei; Chen, Chen; Wang, Bin; Zhou, Xishi; Li, Shuhuan; Guo, Pan; Shen, Zhenguo; Wang, Guiping; Chen, Yahua

    2015-01-01

    Differences in copper (Cu) absorption and transport, physiological responses and structural characteristics between two types of Cu-resistant plants, Oenothera glazioviana (Cu-exclusion type) and Elsholtzia haichowensis (Cu-enrichment type), were investigated in the present study. The results indicated the following: (1) After 50 μM Cu treatment, the Cu ratio in the xylem vessels of E. haichowensis increased by 60%. A Cu adsorption experiment indicated that O. glazioviana exhibited greater resistance to Cu, and Cu absorption and the shoot/root ratio of Cu were significantly lower in O. glazioviana than in E. haichowensis. (2) An analysis of the endogenous abscisic acid (ABA) variance and exogenous ABA treatment demonstrated that the ABA levels of both plants did not differ; exogenous ABA treatment clearly reduced Cu accumulation in both plants. (3) The leaf stomatal density of O. glazioviana was significantly less than that of E. haichowensis. Guard cells in E. haichowensis plants were covered with a thick cuticle layer, the epidermal hair was more numerous and longer, and the number of xylem conduits in the root was small. (4) The transpiration rate and the stomatal conductance of O. glazioviana were both significantly lower than those of E. haichowensis, regardless of whether the plants were treated with Cu. Taken together, these results indicate that the differences in the structural characteristics between these two plant species, particularly in the characteristics related to plant transpiration, are important factors that govern whether plants acquire or exclude Cu.

  9. Understanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells.

    Science.gov (United States)

    Han, Li-Heng; Zhang, Cai-Rong; Zhe, Jian-Wu; Jin, Neng-Zhi; Shen, Yu-Lin; Wang, Wei; Gong, Ji-Jun; Chen, Yu-Hong; Liu, Zi-Jiang

    2013-10-10

    The electronic structures and excitation properties of dye sensitizers determine the photon-to-current conversion efficiency of dye sensitized solar cells (DSSCs). In order to understand the different performance of porphyrin dye sensitizers YD2 and YD2-o-C8 in DSSC, their geometries and electronic structures have been studied using density functional theory (DFT), and the electronic absorption properties have been investigated via time-dependent DFT (TDDFT) with polarizable continuum model for solvent effects. The geometrical parameters indicate that YD2 and YD2-o-C8 have similar conjugate length and charge transfer (CT) distance. According to the experimental spectra, the HSE06 functional in TDDFT is the most suitable functional for describing the Q and B absorption bands of porphyrins. The transition configurations and molecular orbital analysis suggest that the diarylamino groups are major chromophores for effective CT excitations (ECTE), and therefore act as electron donor in photon-induced electron injection in DSSCs. The analysis of excited states properties and the free energy changes for electron injection support that the better performance of YD2-o-C8 in DSSCs result from the more excited states with ECTE character and the larger absolute value of free energy change for electron injection.

  10. Structure of the dinuclear active site of urease. X-ray absorption spectroscopic study of native and 2-mercaptoethanol-inhibited bacterial and plant enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Shengke; Scott, R.A. (Univ. of Georgia, Athens (United States)); Lee, M.H.; Hausinger, R.P. (Michigan State Univ., East Lansing (United States)); Clark, P.A.; Wilcox, D.E. (Dartmouth College, Hanover, NH (United States))

    1994-04-13

    The structures of the dinuclear Ni(II) active sites of urease from jack bean and Klebsiella aerogenes are compared with and without the addition of the inhibitor 2-mercaptoethanol (2-ME). No significant differences are observed by nickel K-edge X-ray absorption spectroscopy between the plant and bacterial enzymes. The Ni X-ray absorption edge spectra display an 8332-eV 1s[yields]3d peak intensity similar to that observed for five-coordinate Ni(II) compounds[sup 1] for both native and 2-ME-bound derivatives. Curve-fitting of Ni EXAFS data indicates that the average Ni(II) coordination environment in native urease can be described as Ni(imidazole)[sub x](N,O)[sub 5[minus]x], with x = 2 or 3. Addition of 2-ME results in replacement of one of the non-imidazole (N,O) ligands with (S,Cl) (most likely the thiolate sulfur of 2-ME) and results in the appearance of a new peak in the Fourier transforms that can only be fit with a Ni[center dot][center dot][center dot]Ni scattering component at a Ni-Ni distance of [approximately]3.26 [angstrom]. A structure for this 2-ME-bound dinuclear site is proposed to contain the two Ni(II) ions bridged by the thiolate sulfur of 2-ME.

  11. Infrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,3,5,6-tetrafluoropyridine in its ground and excited electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Sheu, Hong-Li; Boopalachandran, Praveenkumar [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894 (United States); Laane, Jaan, E-mail: laane@chem.tamu.edu [Department of Chemistry, Texas A& M University, College Station, TX 77843-3255 (United States)

    2015-07-29

    Highlights: • The structures of 2,3,5,6-tetrafluoropyridine for its S{sub 0} and S{sub 1}(π, π{sup ∗}) states have been calculated. • TFPy is rigidly planar in its ground electronic state, but is quasi-planar and floppy in S{sub 1}. • The barrier to planarity is 30 cm{sup −1} in the excited state. • The observed vibrational frequencies for both states agree well with the computations. • A ring-bending potential energy function for the S{sub 1}(π, π{sup ∗}) state was proposed. - Abstract: Infrared and Raman spectra of 2,3,5,6-tetrafluoropyridine (TFPy) were recorded and vibrational frequencies were assigned for its S{sub 0} electronic ground states. Ab initio and density functional theory (DFT) calculations were used to complement the experimental work. The lowest electronic excited state of this molecule was investigated with ultraviolet absorption spectroscopy and theoretical CASSCF calculations. The band origin was found to be at 35,704.6 cm{sup −1} in the ultraviolet absorption spectrum. A slightly puckered structure with a barrier to planarity of 30 cm{sup −1} was predicted by CASSCF calculations for the S{sub 1}(π, π{sup ∗}) state. Lower frequencies for the out-of-plane ring bending vibrations for the electronic excited state result from the weaker π bonding within the pyridine ring.

  12. Understanding the Electronic Structures and Absorption Properties of Porphyrin Sensitizers YD2 and YD2-o-C8 for Dye-Sensitized Solar Cells

    Directory of Open Access Journals (Sweden)

    Zi-Jiang Liu

    2013-10-01

    Full Text Available The electronic structures and excitation properties of dye sensitizers determine the photon-to-current conversion efficiency of dye sensitized solar cells (DSSCs. In order to understand the different performance of porphyrin dye sensitizers YD2 and YD2-o-C8 in DSSC, their geometries and electronic structures have been studied using density functional theory (DFT, and the electronic absorption properties have been investigated via time-dependent DFT (TDDFT with polarizable continuum model for solvent effects. The geometrical parameters indicate that YD2 and YD2-o-C8 have similar conjugate length and charge transfer (CT distance. According to the experimental spectra, the HSE06 functional in TDDFT is the most suitable functional for describing the Q and B absorption bands of porphyrins. The transition configurations and molecular orbital analysis suggest that the diarylamino groups are major chromophores for effective CT excitations (ECTE, and therefore act as electron donor in photon-induced electron injection in DSSCs. The analysis of excited states properties and the free energy changes for electron injection support that the better performance of YD2-o-C8 in DSSCs result from the more excited states with ECTE character and the larger absolute value of free energy change for electron injection.

  13. Portable ultrahigh-vacuum sample storage system for polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Yoshihide, E-mail: e0827@mosk.tytlabs.co.jp; Nishimura, Yusaku F.; Suzuki, Ryo; Beniya, Atsushi; Isomura, Noritake [Toyota Central R& D Labs., Inc., Yokomichi 41-1, Nagakute, Aichi 480-1192 (Japan); Uehara, Hiromitsu; Asakura, Kiyotaka; Takakusagi, Satoru [Catalysis Research Center, Hokkaido University, Kita 21-10, Sapporo, Hokkaido 001-0021 (Japan); Nimura, Tomoyuki [AVC Co., Ltd., Inada 1450-6, Hitachinaka, Ibaraki 312-0061 (Japan)

    2016-03-15

    A portable ultrahigh-vacuum sample storage system was designed and built to investigate the detailed geometric structures of mass-selected metal clusters on oxide substrates by polarization-dependent total-reflection fluorescence x-ray absorption fine structure spectroscopy (PTRF-XAFS). This ultrahigh-vacuum (UHV) sample storage system provides the handover of samples between two different sample manipulating systems. The sample storage system is adaptable for public transportation, facilitating experiments using air-sensitive samples in synchrotron radiation or other quantum beam facilities. The samples were transferred by the developed portable UHV transfer system via a public transportation at a distance over 400 km. The performance of the transfer system was demonstrated by a successful PTRF-XAFS study of Pt{sub 4} clusters deposited on a TiO{sub 2}(110) surface.

  14. Extended x-ray absorption fine structure measurements on radio frequency magnetron sputtered HfO2 thin films deposited with different oxygen partial pressures.

    Science.gov (United States)

    Maidul Haque, S; Nayak, C; Bhattacharyya, Dibyendu; Jha, S N; Sahoo, N K

    2016-03-20

    Two sets of HfO2 thin film have been deposited by the radio frequency magnetron sputtering technique at various oxygen partial pressures, one set without any substrate bias and another set with a 50 W pulsed dc substrate bias. The films have been characterized by extended x-ray absorption fine structure (EXAFS) measurements at the Hf L3 edge, and the structural information obtained from analysis of the EXAFS data has been used to explain the macroscopic behavior of the refractive index obtained from spectroscopic ellipsometry measurements. It has been observed that the variation of refractive index with oxygen partial pressure depends on the Hf-Hf bond length for the set of films deposited without substrate bias, while for the other set of films deposited with pulsed dc substrate bias, it depends on the oxygen coordination of the nearest neighbor shell surrounding Hf sites.

  15. Excited state molecular structure determination in disordered media using laser pump/x-ray probe time-domain x-ray absorption spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Chen, L. X.; Chemistry

    2003-01-01

    Advances in X-ray technologies provide opportunities for solving structures of photoexcited state molecules with short lifetimes. Using X-ray pulses from a modern synchrotron source, the structure of a metal-to-ligand-charge-transfer (MLCT) excited state of CuI(dmp)2+ (dmp 1/4 2,9-dimethyl-1,10-phenanthroline) was investigated by laser pump/X-ray probe X-ray absorption fine structure (LPXP-XAFS) in fluid solution at room temperature on a nanosecond time scale. The experimental requirements for such pump-probe XAFS are described in terms of technical challenges: (1) conversion of optimal excited state population, (2) synchronization of the pump laser pulse and probe Xray pulse, and (3) timing of the detection. Using a laser pump pulse for the photoexcitation, a photoluminescent MLCT excited state of CuI(dmp)2(BArF), (dmp 1/4 2,9-dimethyl-1,10-phenanthroline), BArF 1/4 tetrakis(3,5-bis(trifluoromethylphenyl)borate) with a lifetime of 98{+-}5 ns was created. Probing the structure of this state at its optimal concentration using an X-ray pulse cluster with a total duration of 14.2 ns revealed that (1) a Cu{sup II} center was generated via a whole charge transfer; (2) the copper in the MLCT state bound an additional ligand to form a penta-coordinate complex with a likely trigonal bipyramidal geometry; and (3) the average Cu-N bond length increases in the MLCT excited state by 0.07 . In contrast to previously reported literature, the photoluminescence of this pentacoordinate MLCT state was not quenched upon ligation with the fifth ligand. On the basis of experimental results, we propose that the absorptive and emissive states have distinct geometries. The results represent X-ray characterization of a molecular excited state in fluid solution on a nanosecond time scale.

  16. X-ray absorption spectroscopy on the calcium cofactor to the manganese cluster in photosynthetic oxygen evolution

    Energy Technology Data Exchange (ETDEWEB)

    Cinco, Roehl M. [Univ. of California, Berkeley, CA (United States)

    1999-12-01

    Along with Mn, calcium and chloride ions are necessary cofactors for oxygen evolution in Photosystem II (PS II). To further test and verify whether Ca is close to the Mn cluster, the authors substituted strontium for Ca and probed from the Sr point of view for any nearby Mn. The extended X-ray absorption fine structure (EXAFS) of Sr-reactivated PS II indicates major differences between the intact and NH2OH-treated samples. In intact samples, the Fourier transform of the Sr EXAFS shows a Fourier peak that is missing in inactive samples. This peak II is best simulated by two Mn neighbors at a distance of 3.5 Angstrom, confirming the proximity of Ca (Sr) cofactor to the Mn cluster. In addition, polarized Sr EXAFS on oriented Sr-reactivated samples shows this peak II is dichroic: large magnitude at 10 degrees (angle between the PS II membrane normal and the x-ray electric field vector) and small at 80 degrees. Analysis of the dichroism yields the relative angle between the Sr-Mn vector and membrane normal (23 degrees ± 4 degrees), and the isotropic coordination number for these layered samples. X-ray absorption spectroscopy has also been employed to assess the degree of similarity between the manganese cluster in PS II and a family of synthetic manganese complexes containing the distorted cubane [Mn4O3X] core (X = benzoate, acetate, methoxide, hydroxide, azide, fluoride, chloride or bromide). In addition, Mn4O3Cl complexes containing three or six terminal Cl ligands at three of the Mn were included in this study. The EXAFS method detects the small changes in the core structures as X is varied in this series, and serves to exclude these distorted cubanes of C3v symmetry as a topological model for the Mn catalytic cluster. The sulfur K-edge x-ray absorption near-edge structure (XANES) spectra for the amino acids cysteine, methionine, their corresponding oxidized forms cystine and methionine sulfoxide,