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Sample records for absorption near-edge structure

  1. Microanalysis of iron oxidation state in iron oxides using X Ray Absorption Near Edge Structure (XANES)

    Science.gov (United States)

    Sutton, S. R.; Delaney, J.; Bajt, S.; Rivers, M. L.; Smith, J. V.

    1993-01-01

    An exploratory application of x ray absorption near edge structure (XANES) analysis using the synchrotron x ray microprobe was undertaken to obtain Fe XANES spectra on individual sub-millimeter grains in conventional polished sections. The experiments concentrated on determinations of Fe valence in a suite of iron oxide minerals for which independent estimates of the iron speciation could be made by electron microprobe analysis and x ray diffraction.

  2. X-ray absorption near edge structure (XANES) study of some hydroxamic mixed ligand copper complexes

    International Nuclear Information System (INIS)

    Mishra, A; Parsai, N; Shrivastava, B D; Soni, N

    2012-01-01

    With the advent of modern bright synchrotron radiation sources, X-ray absorption spectra has emerged as a powerful technique for local structure determination, which can be applied to any type of material. The X-ray absorption measurements of four hydroxamic mixed ligand copper complexes have been performed at the recently developed BL-8 Dispersive EXAFS beamline at 2.5 GeV Indus-2 synchrotron at RRCAT, Indore, India. The X-ray absorption near edge structure (XANES) data obtained has been processed using data analysis program Athena. The energies of the K absorption edge, chemical shifts, edge-widths, shifts of the principal absorption maximum in the complexes have been determined. The values of the chemical shift suggest that copper is in oxidation state +2 in all of the complexes. The chemical shift data has been utilized to estimate effective nuclear charge on copper atom. The order of the chemical shifts has been correlated to the relative ionic character of the bonding in these complexes.

  3. 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.

  4. Study on Coloration Mechanism of Chinese Ancient Ceramics by X-ray Absorption Near-edge Structure

    Science.gov (United States)

    Peng, Y. H.; Xie, Z.; He, J. F.; Liu, Q. H.; Pan, Z. Y.; Cheng, W. R.; Wei, S. Q.

    2013-04-01

    The Fe K-edge X-ray absorption near-edge structure (XANES) spectra of a series of ceramic shards were measured by fluorescence mode to reveal the color-generating techniques of Chinese porcelain. The analysis disclosed relationships among the chemical form of the iron, the firing conditions and the colors of the ceramics. The results indicate that the coloration for different ceramics depend on the valence states of iron as the main color element in glaze and the proportion of Fe2+ and Fe3+ was attributed to the baking technology. The findings provide important information for archaeologist on the coloration researches.

  5. Grazing exit versus grazing incidence geometry for x-ray absorption near edge structure analysis of arsenic traces

    International Nuclear Information System (INIS)

    Meirer, F.; Streli, C.; Wobrauschek, P.; Zoeger, N.; Pepponi, G.

    2009-01-01

    In the presented study the grazing exit x-ray fluorescence was tested for its applicability to x-ray absorption near edge structure analysis of arsenic in droplet samples. The experimental results have been compared to the findings of former analyses of the same samples using a grazing incidence (GI) setup to compare the performance of both geometries. Furthermore, the investigations were accomplished to gain a better understanding of the so called self-absorption effect, which was observed and investigated in previous studies using a GI geometry. It was suggested that a normal incidence-grazing-exit geometry would not suffer from self-absorption effects in x-ray absorption fine structure (XAFS) analysis due to the minimized path length of the incident beam through the sample. The results proved this assumption and in turn confirmed the occurrence of the self-absorption effect for GI geometry. Due to its lower sensitivity it is difficult to apply the GE geometry to XAFS analysis of trace amounts (few nanograms) of samples but the technique is well suited for the analysis of small amounts of concentrated samples

  6. Studies on absorption coefficient near edge of multi elements

    International Nuclear Information System (INIS)

    Eisa, M.H.; Shen, H.; Yao, H.Y.; Mi, Y.; Zhou, Z.Y.; Hu, T.D.; Xie, Y.N.

    2005-01-01

    X-ray absorption near edge structure (XANES) was used to study the near edge mass-absorption coefficients of seven elements, such as, Ti, V, Fe, Co, Ni, Cu and Zn. It is well known that, on the near edge absorption of element, when incident X-ray a few eV change can make the absorption coefficient an order magnitude alteration. So that, there are only a few points mass-absorption coefficient at the near edge absorption and that always average value in published table. Our results showed a wide range of data, the total measured data of mass-absorption coefficient of the seven elements was about 505. The investigation confirmed that XANES is useful technique for multi-element absorption coefficient measurement. Details of experimental methods and results are given and discussed. The experimental work has been performed at Beijing Synchrotron Radiation Facility. The measured values were compared with the published data. Good agreement between experimental results and published data is obtained

  7. Studies on absorption coefficient near edge of multi elements

    Science.gov (United States)

    Eisa, M. H.; Shen, H.; Yao, H. Y.; Mi, Y.; Zhou, Z. Y.; Hu, T. D.; Xie, Y. N.

    2005-12-01

    X-ray absorption near edge structure (XANES) was used to study the near edge mass-absorption coefficients of seven elements, such as, Ti, V, Fe, Co, Ni, Cu and Zn. It is well known that, on the near edge absorption of element, when incident X-ray a few eV change can make the absorption coefficient an order magnitude alteration. So that, there are only a few points mass-absorption coefficient at the near edge absorption and that always average value in published table. Our results showed a wide range of data, the total measured data of mass-absorption coefficient of the seven elements was about 505. The investigation confirmed that XANES is useful technique for multi-element absorption coefficient measurement. Details of experimental methods and results are given and discussed. The experimental work has been performed at Beijing Synchrotron Radiation Facility. The measured values were compared with the published data. Good agreement between experimental results and published data is obtained.

  8. [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.

  9. Analysis of sulfidic linkages formed in natural rubber latex medical gloves by using X-ray absorption near edge structure

    Science.gov (United States)

    Chankrachang, M.; Limphirat, W.; Yongyingsakthavorn, P.; Nontakaew, U.; Tohsan, A.

    2017-09-01

    A study of sulfidic linkages formed in natural rubber (NR) latex medical gloves by using X-ray Absorption Near Edge Structure (XANES) is presented in this paper. The NR latex compound was prepared by using prevulcanization method, that is, it was prevulcanized at room temperature for 24 hrs before utilization. After the 24 hrs of prevulcanization, the latex film samples were obtained by dipping process. The dipped films were subjected to vulcanize at 110°C for 5 to 25 min. It was observed that after the compound was prevulcanized for 24 hrs, polysulfidic linkages were mainly formed in the sample. It was however found that after curing at 110°C for 5-25 min, the polysulfidic linkages are tended to change into disulfide linkages. Especially, in the case of 25 minutes cured sample, disulfide linkages are found to be the main linkages. In term of tensile strength, it was observed that when cure time increased from 5 - 10 min, tensile strengths were also increased. But when the cure time of the film is 25 minutes, tensile strength was slightly dropped. The dropped of tensile strength when cure time is longer than 10 minutes can be ascribed to a degradation of polysulfidic and disulfidic linkages during curing. Therefore, by using XANES analysis, it was found to be very useful to understand the cure characteristic, thus it can be very helpful to optimize cure time and tensile properties of the product.

  10. Parameter study of self-absorption effects in Total Reflection X-ray Fluorescence-X-ray Absorption Near Edge Structure analysis of arsenic

    International Nuclear Information System (INIS)

    Meirer, F.; Pepponi, G.; Streli, C.; Wobrauschek, P.; Kregsamer, P.; Zoeger, N.; Falkenberg, G.

    2008-01-01

    Total reflection X-ray Fluorescence (TXRF) analysis in combination with X-ray Absorption Near Edge Structure (XANES) analysis is a powerful method to perform chemical speciation studies at trace element levels. However, when measuring samples with higher concentrations and in particular standards, damping of the oscillations is observed. In this study the influence of self-absorption effects on TXRF-XANES measurements was investigated by comparing measurements with theoretical calculations. As(V) standard solutions were prepared at various concentrations and dried on flat substrates. The measurements showed a correlation between the damping of the oscillations and the As mass deposited. A Monte-Carlo simulation was developed using data of the samples shapes obtained from confocal white light microscopy. The results showed good agreement with the measurements; they confirmed that the key parameters are the density of the investigated atom in the dried residues and the shape of the residue, parameters that combined define the total mass crossed by a certain portion of the incident beam. The study presents a simple approach for an a priori evaluation of the self-absorption in TXRF X-ray absorption studies. The consequences for Extended X-ray Absorption Fine Structure (EXAFS) and XANES measurements under grazing incidence conditions are discussed, leading to the conclusion that the damping of the oscillations seems to make EXAFS of concentrated samples non feasible. For XANES 'fingerprint' analysis samples should be prepared with a deposited mass and sample shape leading to an acceptable absorption for the actual investigation

  11. X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC

    International Nuclear Information System (INIS)

    Sancho-Juan, O; Cantarero, A; Garro, N; Cros, A; Martinez-Criado, G; Salome, M; Susini, J; Olguin, D; Dhar, S

    2009-01-01

    By means of x-ray absorption near-edge structure (XANES) several Ga 1-x Mn x N (0.03 2 ↑ band localized in the gap region, and the corresponding anti-bonding state t 2 ↓, which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

  12. Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water

    International Nuclear Information System (INIS)

    Hetenyi, Balazs; De Angelis, Filippo; Giannozzi, Paolo; Car, Roberto

    2004-01-01

    We calculate the near-edge x-ray-absorption fine structure of H 2 O in the gas, hexagonal ice, and liquid phases using heuristic density-functional based methods. We present a detailed comparison of our results with experiment. The differences between the ice and water spectra can be rationalized in terms of the breaking of hydrogen bonds around the absorbing molecule. In particular the increase in the pre-edge absorption feature from ice to water is shown to be due to the breaking of a donor hydrogen bond. We also find that in water approximately 19% of hydrogen bonds are broken

  13. Electronic structure of Cr doped Fe3O4 thin films by X-ray absorption near-edge structure spectroscopy

    Science.gov (United States)

    Chen, Chi-Liang; Dong, Chung-Li; Asokan, Kandasami; Chern, G.; Chang, C. L.

    2018-04-01

    Present study reports the electronic structures of Cr doped Fe3O4 (Fe3-xCrxO4 (0 ≤ x ≤ 3) grown on MgO (100) substrates in the form of thin films fabricated by a plasma-oxygen assisted Molecular Beam Epitaxy (MBE). X-ray absorption near-edge structure (XANES) spectra at Cr & Fe L-, and O K-edges were used to understand the electronic structure: changes in the bonding nature, valence states, and site occupancies. Cr doping in Fe3O4 results in the change of charge transfer, crystal structure, and selective occupation of ions in octahedral and tetrahedral sites. Such change modifies the electrical and magnetic properties due to the covalency of Cr ions. The physical and chemical properties of ferrites are strongly dependent on the lattice site, ion size of dopant, and magnetic nature present at different structural symmetry of the spinel structure.

  14. Structural Disorder in Colloidal InAs and CdSe Nanocrystals Observed by X-Ray Absorption Near-Edge Spectroscopy

    International Nuclear Information System (INIS)

    Hamad, K.S.; Hamad, K.S.; Roth, R.; Roth, R.; Rockenberger, J.; Rockenberger, J.; Alivisatos, A.P.; Alivisatos, A.P.; Buuren, T. van

    1999-01-01

    We report the observation of size dependent structural disorder by x-ray absorption near-edge spectroscopy (XANES) in InAs and CdSe nanocrystals 17 - 80 Angstrom in diameter. XANES of the In and Cd M 4,5 edges yields features that are sharp for the bulk solid but broaden considerably as the size of the particle decreases. FEFF7 multiple-scattering simulations reproduce the size dependent broadening of the spectra if a bulklike surface reconstruction of a spherical nanocrystal model is included. This illustrates that XANES is sensitive to the structure of the entire nanocrystal including the surface. copyright 1999 The American Physical Society

  15. X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC

    Science.gov (United States)

    Sancho-Juan, O.; Cantarero, A.; Garro, N.; Cros, A.; Martínez-Criado, G.; Salomé, M.; Susini, J.; Olguín, D.; Dhar, S.

    2009-07-01

    By means of x-ray absorption near-edge structure (XANES) several Ga1-xMnxN (0.03near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of a Mn bonding \\mathrm {t_{2}}\\uparrow band localized in the gap region, and the corresponding anti-bonding state \\mathrm {t_{2}}\\downarrow , which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

  16. X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC

    Energy Technology Data Exchange (ETDEWEB)

    Sancho-Juan, O; Cantarero, A; Garro, N; Cros, A [Materials Science Institute, University of Valencia, PO Box 22085, E46071 Valencia (Spain); Martinez-Criado, G; Salome, M; Susini, J [European Synchrotron Radiation Facility, 6 rue Jules Horowitz, 38043 Grenoble (France); Olguin, D [Dept. de Fisica, CINVESTAV-IPN, 07300 Mexico D F (Mexico); Dhar, S [Experimentalphysik, Universitaet Duisburg-Essen, Lotharstrasse 1, 47057 Duisburg (Germany)

    2009-07-22

    By means of x-ray absorption near-edge structure (XANES) several Ga{sub 1-x}Mn{sub x}N (0.03near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of a Mn bonding t{sub 2}arrow up band localized in the gap region, and the corresponding anti-bonding state t{sub 2}arrow down, which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

  17. Lattice positions of Sn in Cu2ZnSnS4 nanoparticles and thin films studied by synchrotron X-ray absorption near edge structure analysis

    Science.gov (United States)

    Zillner, E.; Paul, A.; Jutimoosik, J.; Chandarak, S.; Monnor, T.; Rujirawat, S.; Yimnirun, R.; Lin, X. Z.; Ennaoui, A.; Dittrich, Th.; Lux-Steiner, M.

    2013-06-01

    Lattice positions of Sn in kesterite Cu2ZnSnS4 and Cu2SnS3 nanoparticles and thin films were investigated by XANES (x-ray absorption near edge structure) analysis at the S K-edge. XANES spectra were analyzed by comparison with simulations taking into account anti-site defects and vacancies. Annealing of Cu2ZnSnS4 nanoparticle thin films led to a decrease of Sn at its native and defect sites. The results show that XANES analysis at the S K-edge is a sensitive tool for the investigation of defect sites, being critical in kesterite thin film solar cells.

  18. 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...

  19. The P K-near edge absorption spectra of phosphates

    Science.gov (United States)

    Franke, R.; Hormes, J.

    1995-12-01

    The X-ray absorption near edge structure (XANES) at the P K-edge in several orthophosphates with various cations, in condensed, and in substituted sodium phosphates have been measured using synchrotron radiation from the ELSA storage ring at the University of Bonn. The measured spectra demonstrate that chemical changes beyond the PO 4- tetrahedra are reflected by energy shifts of the pre-edge and continuum resonances, by the presence of characteristic shoulders and new peaks and by differences in the intensity of the white line. We discuss the energy differences between the white line positions and the corresponding P ls binding energies as a measure of half of the energy gap. The corresponding values correlate with the valence of the cations and the intensity of the white lines. The energy positions of the continuum resonances are discussed on the basis of an empirical bond-length correlation supporting a 1/ r2 - dependence.

  20. Structural evolution of fluorinated graphene upon molten-alkali treatment probed by X-ray absorption near-edge structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Xianqing, E-mail: lxq@gxu.edu.cn [Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Pan, Deyou; Lao, Ming; Liang, Shuiying [Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Huang, Dan; Zhou, Wenzheng; Guo, Jin [Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China)

    2017-05-15

    Highlights: • Structural evolution of FG during the molten-alkali treatment was studied. • XANES results reveal the transformation of surface functional groups of HFG. • The local and electronic structure of HFG can be tuned by varying the alkali-FG ratio. - Abstract: The structural evolution of fluorinated graphene (FG) nanosheets upon molten-alkali treatment has been systematically investigated utilizing X-ray absorption near-edge structure (XANES) spectroscopy. It is found that the hydroxyl groups can progressively displace fluorine atoms to form covalent bonds to the graphene sheets under designed molten-alkali condition. The XANES spectra also reveal the formation of epoxide groups through intramolecular dehydration of neighbouring hydroxyl groups after substitution reaction. At high alkali-FG weight ratio, the restoration of the π-conjugated structure in graphene sheets can be observed due to the gradual decomposition of epoxide groups. Our experimental results indicate that the surface chemistry and electronic structure of hydroxyl-functionalized FG (HFG) can be readily tuned by varying the ratio of reactants.

  1. Temperature dependent evolution of the local electronic structure of atmospheric plasma treated carbon nanotubes: Near edge x-ray absorption fine structure study

    International Nuclear Information System (INIS)

    Roy, S. S.; Papakonstantinou, P.; Okpalugo, T. I. T.; Murphy, H.

    2006-01-01

    Near edge x-ray absorption fine structure (NEXAFS) spectroscopy has been employed to obtain the temperature dependent evolution of the electronic structure of acid treated carbon nanotubes, which were further modified by dielectric barrier discharge plasma processing in an ammonia atmosphere. The NEXAFS studies were performed from room temperature up to 900 deg. C. The presence of oxygen and nitrogen containing functional groups was observed in C K edge, N K edge, and O K edge NEXAFS spectra of the multiwalled carbon nanotubes. The N K edge spectra revealed three types of π* features, the source of which was decisively identified by their temperature dependent evolution. It was established that these features are attributed to pyridinelike, NO, and graphitelike structures, respectively. The O K edge indicated that both carbonyl (C=O), π*(CO), and ether C-O-C, σ*(CO), functionalities were present. Upon heating in a vacuum to 900 deg. C the π*(CO) resonances disappeared while the σ*(CO) resonances were still present confirming their higher thermal stability. Heating did not produce a significant change in the π* feature of the C K edge spectrum indicating that the tabular structure of the nanotubes is essentially preserved following the thermal decomposition of the functional groups on the nanotube surface

  2. Identification of isomers in the gas phase and as adsorbates by near-edge X-ray absorption fine structure spectroscopy: Cis- and trans-stilbene

    International Nuclear Information System (INIS)

    Püttner, Ralph; Schmidt-Weber, Philipp; Kampen, Thorsten; Kolczewski, Christine; Hermann, Klaus; Horn, Karsten

    2017-01-01

    Highlights: • NEXAFS spectra of the cis- and trans-isomer of stilbene reveal distinct differences by which the isomers can be distinguished. • DFT calculations using the transition potential approach assign specific transitions that are different in the two isomers. • On Si(100), these differences in NEXAFS are also observed, suggesting that their conformations survive in the bonding situation. • NEXAFS is thus shown to be a sensitive tool to distinguish isomers in adsorbed species. - Abstract: Near-edge x-ray absorption fine structure spectra of the cis- and trans-isomers of stilbene in the gas phase reveal clear differences, which are analyzed by results from density-functional theory calculations using the transition potential approach. The differences between the two species also occur in stilbene adsorbed on Si(100), opening the way towards studying structural changes in molecules in different surface environments, and configurational switching in organic molecules on surfaces in particular.

  3. Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theory

    International Nuclear Information System (INIS)

    Bolognesi, P.; O'Keeffe, P.; Ovcharenko, Y.; Coreno, M.; Avaldi, L.; Feyer, V.; Plekan, O.; Prince, K. C.; Zhang, W.; Carravetta, V.

    2010-01-01

    The inner shell excitation of pyrimidine and some halogenated pyrimidines near the C and N K-edges has been investigated experimentally by near edge x-ray absorption fine structure spectroscopy and theoretically by density functional theory calculations. The selected targets, 5-Br-pyrimidine, 2-Br-pyrimidine, 2-Cl-pyrimidine, and 5-Br-2-Cl-pyrimidine, allow the effects of the functionalization of the pyrimidine ring to be studied either as a function of different halogen atoms bound to the same molecular site or as a function of the same halogen atom bound to different molecular sites. The results show that the individual characteristics of the different spectra of the substituted pyrimidines can be rationalized in terms of variations in electronic and geometrical structures of the molecule depending on the localization and the electronegativity of the substituent.

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

    International Nuclear Information System (INIS)

    Zhao Wei; Chu Wangsheng; Li Shujun; Liu Yiwei; Gao Bin; Niu Liwen; Teng Maikun; Benfatto, Maurizio; Hu Tiandou; Wu Ziyu

    2007-01-01

    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

  5. Identification of isomers in the gas phase and as adsorbates by near-edge X-ray absorption fine structure spectroscopy: Cis- and trans-stilbene

    Energy Technology Data Exchange (ETDEWEB)

    Püttner, Ralph [Department of Physics, Freie Universität Berlin, 14195 Berlin (Germany); Schmidt-Weber, Philipp [Fritz Haber Institute of the Max Planck Society, 14195 Berlin (Germany); Kampen, Thorsten [SPECS Surface Nano Analysis GmbH, 13355 Berlin (Germany); Kolczewski, Christine [Deutsches Museum München, 80538 Munich (Germany); Hermann, Klaus [Fritz Haber Institute of the Max Planck Society, 14195 Berlin (Germany); Horn, Karsten, E-mail: horn@fhi-berlin.mpg.de [Fritz Haber Institute of the Max Planck Society, 14195 Berlin (Germany)

    2017-02-15

    Highlights: • NEXAFS spectra of the cis- and trans-isomer of stilbene reveal distinct differences by which the isomers can be distinguished. • DFT calculations using the transition potential approach assign specific transitions that are different in the two isomers. • On Si(100), these differences in NEXAFS are also observed, suggesting that their conformations survive in the bonding situation. • NEXAFS is thus shown to be a sensitive tool to distinguish isomers in adsorbed species. - Abstract: Near-edge x-ray absorption fine structure spectra of the cis- and trans-isomers of stilbene in the gas phase reveal clear differences, which are analyzed by results from density-functional theory calculations using the transition potential approach. The differences between the two species also occur in stilbene adsorbed on Si(100), opening the way towards studying structural changes in molecules in different surface environments, and configurational switching in organic molecules on surfaces in particular.

  6. Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory.

    Science.gov (United States)

    Nascimento, Daniel R; DePrince, A Eugene

    2017-07-06

    An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for simulating near-edge X-ray absorption fine structure in molecular systems. The TD-EOM-CCSD absorption line shape function is given by the Fourier transform of the CCSD dipole autocorrelation function. We represent this transform by its Padé approximant, which provides converged spectra in much shorter simulation times than are required by the Fourier form. The result is a powerful framework for the blackbox simulation of broadband absorption spectra. K-edge X-ray absorption spectra for carbon, nitrogen, and oxygen in several small molecules are obtained from the real part of the absorption line shape function and are compared with experiment. The computed and experimentally obtained spectra are in good agreement; the mean unsigned error in the predicted peak positions is only 1.2 eV. We also explore the spectral signatures of protonation in these molecules.

  7. 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.

  8. The interaction of copper ions with Staphylococcus aureus, Pseudomonas aeruginosa, and Escherichia coli: an X-ray absorption near-edge structure (XANES) spectroscopy study.

    Science.gov (United States)

    Zanzen, Ulrike; Bovenkamp-Langlois, Lisa; Klysubun, Wantana; Hormes, Josef; Prange, Alexander

    2018-04-01

    The antimicrobial properties of copper ions have been known for a long time. However, the exact mechanism of action of the transition metal on microorganisms has long been unclear. X-ray absorption near-edge structure (XANES) spectroscopy at the Cu K edge allows the determination of copper speciation in Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa that have been treated with Cu(II) and Cu(I) solutions. The death/inactivation of the bacteria was observed using plate counting and light microscopy. The Cu K-XANES spectra of the two Gram-negative bacteria are different than those of the Gram-positive strain. The results clearly show that the Cu + -S bond contributes to the antibacterial activity of copper, as in the case of silver. The detailed evaluation of the differentiated absorption spectra shows that Cu + (not Cu 2+ ) is the dominant ion that binds to the bacteria. Because Cu + is not the most common copper ion, copper is not as effective an antibacterial agent as silver, whose common valency is actually + 1. Any reaction of copper with phosphorus from the bacteria can be excluded after the evaluation of the absorption spectra.

  9. 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.

  10. A study of the Nb3Ge system by Ge K-edge extended x-ray absorption fine structure and x-ray absorption near-edge structure spectroscopy

    International Nuclear Information System (INIS)

    Saini, N L; Filippi, M; Wu Ziyu; Oyanagi, H; Ihara, H; Iyo, A; Agrestini, S; Bianconi, A

    2002-01-01

    The local structure of Nb 3 Ge intermetallic superconductor has been studied by Ge K-edge absorption spectroscopy. Extended x-ray absorption fine structure (EXAFS) experiments show two Ge-Nb distances. In addition to the crystallographic distance of ∼2.87 A, there exists a second Ge-Nb distance, shorter than the first by ∼0.2 A, assigned to a phase with short-range symmetry related to local displacements in the Nb-Nb chains. The x-ray absorption near-edge structure (XANES) spectrum has been simulated by full multiple-scattering calculations considering the local displacements determined by the EXAFS analysis. The XANES spectrum has been well reproduced by considering a cluster of 99 atoms within a radius of about 7 A from the central Ge atom and introducing determined local displacements

  11. Near-Edge X-ray Absorption Fine Structure Studies of Electrospun Poly(dimethylsiloxane)/Poly (methyl methacrylate)/Multiwall Carbon Nanotube Composites

    Science.gov (United States)

    Winter, A. Douglas; Larios, Eduardo; Alamgir, Faisal M.; Jaye, Cherno; Fischer, Daniel; Campo, Eva M.

    2014-01-01

    This work describes the near conduction band edge structure of electrospun mats of MWCNT-PDMS-PMMA by near edge X-Ray absorption fine structure (NEXAFS) spectroscopy. Effects of adding nanofillers of different sizes were addressed. Despite observed morphological variations and inhomogeneous carbon nanotube distribution, spun mats appeared homogeneous under NEXAFS analysis. Spectra revealed differences in emissions from glancing and normal spectra; which may evidence phase separation within the bulk of the micron-size fibers. Further, dichroic ratios show polymer chains did not align, even in the presence of nanofillers. Addition of nanofillers affected emissions in the C-H, C=O and C-C regimes, suggesting their involvement in interfacial matrix-carbon nanotube bonding. Spectral differences at glancing angles between pristine and composite mats suggest that geometric conformational configurations are taking place between polymeric chains and carbon nanotubes. These differences appear to be carbon nanotube-dimension dependent, and are promoted upon room temperature mixing and shear flow during electrospinning. CH-π bonding between polymer chains and graphitic walls, as well as H-bonds between impurities in the as-grown CNTs and polymer pendant groups are proposed bonding mechanisms promoting matrix conformation. PMID:24308286

  12. Chlorine levels and species in fine and size resolved atmospheric particles by X-ray absorption near-edge structure spectroscopy analysis in Beijing, China.

    Science.gov (United States)

    Ouyang, Jie; Yang, Guo-Sheng; Ma, Ling-Ling; Luo, Min; Zheng, Lei; Huo, Qing; Zhao, Yi-Dong; Hu, Tian-Dou; Cai, Zhen-Feng; Xu, Dian-Dou

    2018-04-01

    An understanding of the species of chlorine is crucial in the metropolis-Beijing, which is suffering serious haze pollution with high frequency. Particulate Matters (PMs) with five different sizes were collected in Beijing from July 2009 to March 2016, and characterized non-destructively by X-ray absorption near edge structure spectroscopy. PM 2.5 contributed for the major PMs mass in spring and summer, PM 0.5-1.0 and PM 1.0-2.5 contributed for the major PMs mass in autumn and winter. The concentrations of the three chlorine species were in the order of inorganic chlorine (Cl inorg ) > aliphatic chlorine (Cl ali ) > aromatic chlorine (Cl aro ), indicating that Cl inorg constituted the primary chlorine fraction and less toxic Cl ali constituted the primary total organic chlorine (Cl ali  + Cl aro , abbreviated as Cl org ) in the PMs in Beijing. In addition, these three chlorine species exhibited identical seasonal variation in PM 2.5 : winter > autumn > spring > summer. Wet precipitation is an important factor to result in the lower mass concentrations of these three chlorine species in summer. The temporal variations of both size resolved PM mass concentrations and chlorine species concentrations suggested that the air pollution prevention and control in Beijing has just won initial success. Copyright © 2017 Elsevier Ltd. All rights reserved.

  13. A laboratory-based hard x-ray monochromator for high-resolution x-ray emission spectroscopy and x-ray absorption near edge structure measurements

    Energy Technology Data Exchange (ETDEWEB)

    Seidler, G. T., E-mail: seidler@uw.edu; Mortensen, D. R.; Remesnik, A. J.; Pacold, J. I.; Ball, N. A.; Barry, N.; Styczinski, M.; Hoidn, O. R. [Physics Department, University of Washington, Seattle, Washington 98195-1560 (United States)

    2014-11-15

    We report the development of a laboratory-based Rowland-circle monochromator that incorporates a low power x-ray (bremsstrahlung) tube source, a spherically bent crystal analyzer, and an energy-resolving solid-state detector. This relatively inexpensive, introductory level instrument achieves 1-eV energy resolution for photon energies of ∼5 keV to ∼10 keV while also demonstrating a net efficiency previously seen only in laboratory monochromators having much coarser energy resolution. Despite the use of only a compact, air-cooled 10 W x-ray tube, we find count rates for nonresonant x-ray emission spectroscopy comparable to those achieved at monochromatized spectroscopy beamlines at synchrotron light sources. For x-ray absorption near edge structure, the monochromatized flux is small (due to the use of a low-powered x-ray generator) but still useful for routine transmission-mode studies of concentrated samples. These results indicate that upgrading to a standard commercial high-power line-focused x-ray tube or rotating anode x-ray generator would result in monochromatized fluxes of order 10{sup 6}–10{sup 7} photons/s with no loss in energy resolution. This work establishes core technical capabilities for a rejuvenation of laboratory-based hard x-ray spectroscopies that could have special relevance for contemporary research on catalytic or electrical energy storage systems using transition-metal, lanthanide, or noble-metal active species.

  14. 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.

  15. The aquatic hyphomycete Heliscus lugdunensis protects its hyphae tip cells from cadmium: A micro X-ray fluorescence and X-ray absorption near edge structure spectroscopy study

    Science.gov (United States)

    Isaure, Marie-Pierre; Leyh, Benjamin; Salomé, Murielle; Krauss, Gerd-Joachim; Schaumlöffel, Dirk; Dobritzsch, Dirk

    2017-11-01

    Aquatic fungi can be used to evaluate the functioning of natural ecosystems. Heliscus lugdunensis is an early colonizer of allochthone leafs. Since this aquatic hyphomycete is able to develop in metal contaminated habitats and tolerates cadmium, it appears to be a good candidate to investigate adaptation to metal pollution. This study aimed at examining the sequestration of Cd in the hyphae of H. lugdunensis, and particularly the role of the tip cells. For that, H. lugdunensis growth was evaluated under various Cd concentrations, and a combination of synchrotron micro X-ray fluorescence and X-ray absorption near edge structure spectroscopy was carried out to determine the compartments of Cd accumulation and the Cd chemical species, respectively. Results showed that the hyphal tip cells were depleted in Cd, and that the metal was stored in older cells. Cd was mainly associated with sulfur ligands and to a lesser extent bound to phosphates and carboxyl/hydroxyl groups from cell wall and/or organic acids. Finally, the aquatic fungus was able to maintain the tip cell as a functional system, thus allowing the colonization of contaminated environments.

  16. Assignment of near-edge x-ray absorption fine structure spectra of metalloporphyrins by means of time-dependent density-functional calculations

    International Nuclear Information System (INIS)

    Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang

    2010-01-01

    The C 1s and N 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of three prototype tetraphenyl porphyrin (TPP) molecules are discussed in the framework of a combined experimental and theoretical study. We employ time-dependent density-functional theory (TDDFT) to compute the NEXAFS spectra of the open- and closed-shell metalloporphyrins CoTPP and ZnTPP as well as the free-base 2HTPP in realistic nonplanar conformations. Using Becke's well-known half-and-half hybrid functional, the computed core excitation spectra are mostly in good agreement with the experimental data in the low-energy region below the appropriate ionization threshold. To make these calculations feasible, we apply a new, simple scheme based on TDDFT using a modified single-particle input spectrum. This scheme is very easy to implement in standard codes and allows one to compute core excitation spectra at a similar cost as ordinary UV/vis spectra even for larger molecules. We employ these calculations for a detailed assignment of the NEXAFS spectra including subtle shifts in certain peaks of the N 1s spectra, which depend on the central coordination of the TPP ligand. We furthermore assign the observed NEXAFS resonances to the individual molecular subunits of the investigated TPP molecules.

  17. X-ray absorption near-edge structure of hexagonal ternary phases in sputter-deposited TiAlN films

    Energy Technology Data Exchange (ETDEWEB)

    Gago, R., E-mail: rgago@icmm.csic.es [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, E-28049 Madrid (Spain); Soldera, F. [Department of Materials Science and Engineering, Saarland University, D-66123 Saarbruecken (Germany); Hübner, R.; Lehmann, J.; Munnik, F. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, D-01314 Dresden (Germany); Vázquez, L. [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, E-28049 Madrid (Spain); Redondo-Cubero, A. [Instituto Tecnológico e Nuclear, Instituto Superior Técnico, Universidade Técnica de Lisboa, 2686-953 Sacavém (Portugal); Endrino, J.L. [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, E-28049 Madrid (Spain); Abengoa Research S.L., c/Energía Solar 1, Palmas Altas, E-41014 Seville (Spain)

    2013-06-05

    Highlights: ► Growth of ternary TiAlN films with nearly single-phase wurzite structure. ► Soft X-rays XANES measurements of ternary TiAlN films with wurzite structure. ► Identification of ternary TiAlN hexagonal phases by XANES. ► Correlation of XANES measurements with reported theoretical calculations. -- Abstract: Titanium aluminium nitride (TiAlN) coatings have been grown by reactive (Ar/N{sub 2}) direct-current magnetron sputtering from a Ti{sub 50}Al{sub 50} compound target. The film composition has been quantified by ion beam analysis showing the formation of Al-rich nitrides (Ti/Al ∼ 0.3), with stoichiometric films for N{sub 2} contents in the gas mixture equal or above ∼25%. The surface morphology of the films has been imaged by atomic force microscopy, showing very smooth surfaces with roughness values below 2 nm. X-ray and electron diffraction patterns reveal that the films are nanocrystalline with a wurzite (w) structure of lattice parameters larger (∼2.5%) than those for w-AlN. The lattice expansion correlates with the Ti/Al ratio in stoichiometric films, which suggests the incorporation of Ti into w-AlN. The atomic environments around Ti, Al and N sites have been extracted from the X-ray absorption near-edge structure (XANES) by recording the Ti2p, Al1s and N1s edges, respectively. The analysis of the XANES spectral lineshape and comparison with reported theoretical calculations confirm the formation of a ternary hexagonal phase.

  18. Extended x-ray absorption fine structure spectroscopy and x-ray absorption near edge spectroscopy study of aliovalent doped ceria to correlate local structural changes with oxygen vacancies clustering

    Energy Technology Data Exchange (ETDEWEB)

    Shirbhate, S. C.; Acharya, S. A., E-mail: saha275@yahoo.com [Department of Physics, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur 440033 (India); Yadav, A. K. [Atomic and molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2016-04-04

    This study provides atomic scale insight to understand the role of aliovalent dopants on oxygen vacancies clustering and dissociation mechanism in ceria system in order to enhance the performance of oxy-ion conductor. Dopants induced microscale changes in ceria are probed by extended X-ray absorption fine structure spectroscopy, X-ray absorption near edge spectra, and Raman spectroscopy. The results are explored to establish a correlation between atomic level structural changes (coordination number, interatomic spacing) → formation of dimer and trimer type cation-oxygen vacancies defect complex (intrinsic and extrinsic) → dissociation of oxygen vacancies from defect cluster → ionic conductivity temperature. It is a strategic approach to understand key physics of ionic conductivity mechanism in order to reduce operating temperature of electrolytes for intermediate temperature (300–450 °C) electrochemical devices for the first time.

  19. Investigation of the electronic structure of high-temperature superconductors and related transition metal oxides with near-edge x-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Gerhold, S.

    2001-01-01

    The unoccupied electronic structure and its orbital character has been studied with polarization-dependent near-edge x-ray absorption spectroscopy (NEXAFS) for selected high-temperature superconductors (HTSC) and related transition metal oxides. Although YBa 2 Cu 3 O 7-δ (Y-123) is arguably the best-investigated HTSC a conclusive NEXAFS study on how partial substitution of Cu by other transition metals affects the electronic structure has sorely been missing. The study presented here on a series of well characterized YBa 2 Cu 3-x Fe x O y single crystals shows that the cause for T c suppression is not at all magnetic pair breaking but charge carrier depletion, primarily in the chains; effects from disorder cannot be excluded. Annealing at high oxygen pressure increases along with oxygen content both the hole concentration and T c . Fe 3d-O 2p-derived states contribute prominently to the spectra for all polarizations a few eV above E F . Iron prefers a trivalent state in Y-123; upon reduction a spin transition can be observed. As YBa 2 Cu 3-x Fe x O y single crystals cannot be detwinned it is very difficult to distinguish between contributions from planes and chains to the spectra. In this situation thin films grown with a reduced degree of twinning ('twin-poor') allow more detailed investigations. An extended self-absorption correction was developed for fluorescence yield NEXAFS on epitactical HTSC thin films. Its application to twin-poor Y-123 thin films demonstrates that (apart from the effect of residual twins) the spectral information is equivalent to that of detwinned single crystals for a range of optimum film thicknesses, and this in turn allows to augment the NEXAFS study of YBa 2 Cu 3-x Fe x O y with spectra for corresponding twin-poor thin films. The system Ca 2-x (Sr,La) x RuO 4 is structurally related to the HTSCs; the development of its unoccupied electronic structure with x was investigated in this work, with emphasis on the metal

  20. Speciation of copper and zinc in size-fractionated atmospheric particulate matter using total reflection mode X-ray absorption near-edge structure spectrometry

    International Nuclear Information System (INIS)

    Osan, Janos; Meirer, Florian; Groma, Veronika; Toeroek, Szabina; Ingerle, Dieter; Streli, Christina; Pepponi, Giancarlo

    2010-01-01

    The health effects of aerosol depend on the size distribution and the chemical composition of the particles. Heavy metals of anthropogenic origin are bound to the fine aerosol fraction (PM 2.5 ). The composition and speciation of aerosol particles can be variable in time, due to the time-dependence of anthropogenic sources as well as meteorological conditions. Synchrotron-radiation total reflection X-ray fluorescence (SR-TXRF) provides very high sensitivity for characterization of atmospheric particulate matter. X-ray absorption near-edge structure (XANES) spectrometry in conjunction with TXRF detection can deliver speciation information on heavy metals in aerosol particles collected directly on the reflector surface. The suitability of TXRF-XANES for copper and zinc speciation in size-fractionated atmospheric particulate matter from a short sampling period is presented. For high size resolution analysis, atmospheric aerosol particles were collected at different urban and rural locations using a 7-stage May cascade impactor having adapted for sampling on Si wafers. The thin stripe geometry formed by the particulate matter deposited on the May-impactor plates is ideally suited to SR-TXRF. Capabilities of the combination of the May-impactor sampling and TXRF-XANES measurements at HASYLAB Beamline L to Cu and Zn speciation in size-fractionated atmospheric particulate matter are demonstrated. Information on Cu and Zn speciation could be performed for elemental concentrations as low as 140 pg/m 3 . The Cu and Zn speciation in the different size fraction was found to be very distinctive for samples of different origin. Zn and Cu chemical state typical for soils was detected only in the largest particles studied (2-4 μm fraction). The fine particles, however, contained the metals of interest in the sulfate and nitrate forms.

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

    International Nuclear Information System (INIS)

    Willey, T; Willey, T

    2004-01-01

    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 mechanically attached

  2. Study of oxidation states of the transition metals in a series of Prussian blue analogs using x-ray absorption near edge structure (XANES) spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Adak, S. [Department of Physics, New Mexico State University, Las Cruces, NM, 88003 (United States); Hartl, M., E-mail: monika.hartl@esss.se [European Spallation Source ESS AB, 22100, Lund (Sweden); Manuel Lujan Jr. Neutron Scattering Center (LANSCE-LC), Los Alamos National Laboratory, Los Alamos, NM, 87545 (United States); Daemen, L. [Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, TN, 37830 (United States); Manuel Lujan Jr. Neutron Scattering Center (LANSCE-LC), Los Alamos National Laboratory, Los Alamos, NM, 87545 (United States); Fohtung, E.; Nakotte, H. [Department of Physics, New Mexico State University, Las Cruces, NM, 88003 (United States)

    2017-01-15

    Highlights: • Systematic XANES measurements on Prussian blue analogs shows oxidation state of transition metals. • Cobal-iron bimetallic hexacyanometallates show unexpected oxidation states. • Iron(II) ions in hexacyanometallates(III) show varying spin state depending on their bond to the “N” end or “C” end of the cyanide ligand. • Thermal expansion coefficients have been linked to the XANES results. - Abstract: There have been renewed interests in metal-organic framework classes of materials such as Prussian blue analogues (PBAs) due to their potential usage in energy storage applications. In particular, due to their high surface areas, controllable structures and excellent electrochemical properties, PBAs such as hexacyanometalates M{sup II}{sub 3}[A{sup III}(CN){sub 6}]{sub 2*}nH{sub 2}O (M = Mn, Fe, Co, Ni, Cu, Zn; A = Co, Fe, Cr; n = no. of water molecules present), M{sup II}{sub 2}[Fe{sup II}(CN){sub 6}]{sub 2*}nH{sub 2}O (M = Mn, Co, Ni, Cu, Zn) and mixed hexacyanometalates(III) (Fe{sub 1-x}Co{sub x}){sub 3}[B{sup III}(CN){sub 6}]{sub 2}·nH{sub 2}O (x = 0.25, 0.5, 0.75; B = Co, Fe) could have possible usage as a new class of cathode and even anode materials for rechargeable batteries. Detailed knowledge of the oxidation states of the transition metals in PBAs is required to improve efficiency and durability of such devices. Furthermore, a link between the thermal expansion observed in these materials and the oxidation state of the transition metal is of interest to synthesize materials with a desired thermal expansion behavior, Here we demonstrate the use of Synchrotron based X-ray absorption near-edge structure (XANES) spectra to identify transition metal oxidation states. Our analysis reveals the presence of divalent, trivalent and/or mixed valence transition metals in the materials as well as high-spin and low-spin complexes.

  3. The origin of luminescence from di[4-(4-diphenylaminophenyl)phenyl]sulfone (DAPSF), a blue light emitter: an X-ray excited optical luminescence (XEOL) and X-ray absorption near edge structure (XANES) study.

    Science.gov (United States)

    Zhang, Duo; Zhang, Hui; Zhang, Xiaohong; Sham, Tsun-Kong; Hu, Yongfeng; Sun, Xuhui

    2016-03-07

    The electronic structure and optical properties of di[4-(4-diphenylaminophenyl)phenyl]sulfone (denoted as DAPSF), a highly efficient fluorophor, have been investigated using X-ray excited optical luminescence (XEOL) and X-ray absorption near edge structure (XANES) spectroscopy at excitation energies across the C, N, O K-edges and the sulfur K-edge. The results indicate that the blue luminescence is mainly related to the sulfur functional group.

  4. 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.

  5. X-ray absorption near-edge spectroscopic study of nickel catalysts

    International Nuclear Information System (INIS)

    Soldatov, Alexander V.; Smolentsev, Grigory; Kravtsova, Antonina; Yalovega, Galina; Feiters, Martin C.; Metselaar, Gerald A.; Joly, Yves

    2006-01-01

    Ni-isocyanide and Ni-acac complexes have been studied by X-ray absorption spectroscopy. Theoretical analysis has been done using self-consistent full multiple scattering (MS) approach within both muffin-tin (MT) model of the potential and non-MT finite deference method. For the isocyanide complex, it was shown that MS theoretical spectra reproduce all structural details of the X-ray absorption near-edge structure (XANES), but also that it is important to consider the non-MT effects in the potential for a correct simulation of the shape of the pre-edge structures. The contribution of a non-constant potential in the interstitial regions is extremely important for the interpretation of the XANES of Ni(acac) 2

  6. Characterization of local chemistry and disorder in synthetic and natural α-Al2O3 materials by X-ray absorption near edge structure spectroscopy

    International Nuclear Information System (INIS)

    Mottana, A.; Murata, T.

    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 α-Al 2 O 3 (α-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 'β-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∼3 wt.% as oxide) of the absorber by dilute other atoms, at least under favorable conditions as those occurring in this system are

  7. Thin Film Structure of Tetraceno(2,3-B)thiophene Characterized By Grazing Incidence X-Ray Scattering And Near-Edge X-Ray Absorption Fine Structure Analysis

    International Nuclear Information System (INIS)

    Yuan, Q.; Mannsfeld, S.C.B.; Tang, M.L.; Toney, M.F.; Luening, J.; Bao, Z.A.

    2008-01-01

    Understanding the structure-property relationship for organic semiconductors is crucial in rational molecular design and organic thin film process control. Charge carrier transport in organic field-effect transistors predominantly occurs in a few semiconductor layers close to the interface in contact with the dielectric layer, and the transport properties depend sensitively on the precise molecular packing. Therefore, a better understanding of the impact of molecular packing and thin film morphology in the first few monolayers above the dielectric layer on charge transport is needed to improve the transistor performance. In this Article, we show that the detailed molecular packing in thin organic semiconductor films can be solved through a combination of grazing incidence X-ray diffraction (GIXD), near-edge X-ray absorption spectra fine structure (NEXAFS) spectroscopy, energy minimization packing calculations, and structure refinement of the diffraction data. We solve the thin film structure for 2 and 20 nm thick films of tetraceno(2,3-b)thiophene and detect only a single phase for these thicknesses. The GIXD yields accurate unit cell dimensions, while the precise molecular arrangement in the unit cell was found from the energy minimization and structure refinement; the NEXAFS yields a consistent molecular tilt. For the 20 nm film, the unit cell is triclinic with a = 5.96 A, b = 7.71 A, c = 15.16 A, alpha = 97.30 degrees, beta = 95.63 degrees, gamma = 90 degrees; there are two molecules per unit cell with herringbone packing (49-59 degree angle) and tilted about 7 degrees from the substrate normal. The thin film structure is significantly different from the bulk single-crystal structure, indicating the importance of characterizing thin film to correlate with thin film device performance. The results are compared to the corresponding data for the chemically similar and widely used pentacene. Possible effects of the observed thin film structure and morphology on

  8. Femtosecond Near Edge X-ray Absorption Measurement of the VO2 Phase Transition

    International Nuclear Information System (INIS)

    Cavalleri, A.; Chong, H.H.W.; Fourmaux, S.; Glover, T.E.; Heimann, P.A; Kieffer, J.C.; Padmore, H.A.; Schoenlein, R.W.

    2004-01-01

    The authors measure the insulator-to-metal transition in VO 2 using femtosecond Near-Edge X-ray Absorption. Sliced pulses of synchrotron radiation are used to detect the photo-induced dynamics at the 516-eV Vanadium L 3 edge

  9. 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.

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

    International Nuclear Information System (INIS)

    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.

    2007-01-01

    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

  11. Distribution of solute atoms in β- and spinel Si6-zAlzOzN8-z by Al K-edge x-ray absorption near-edge structure

    International Nuclear Information System (INIS)

    Tatsumi, Kazuyoshi; Mizoguchi, Teruyasu; Yoshioka, Satoru; Tanaka, Isao; Yamamoto, Tomoyuki; Suga, Takeo; Sekine, Toshimori

    2005-01-01

    Local environments of solutes in β- and spinel Si 6-z Al z O z N 8-z are investigated by means of Al K x-ray absorption near-edge structure. The experimental spectra are found to be the same throughout the wide solubility range. This suggests that the local environments of Al are independent of the solute concentration. First-principles band-structure calculations are systematically made to interpret the experimental spectra. Effect of a core hole was included into the calculation. Theoretical spectra were obtained using variety of different model structures constructed by a set of plane-wave pseudopotentials calculations in our previous study [K. Tatsumi, I. Tanaka, H. Adachi, and M. Yoshiya, Phys. Rev. B 66, 165210 (2002)]. The numbers of models were 51 and 45 for both β and spinel, respectively. They are classified and averaged according to the local atomic structure of Al solutes. The combination of experimental spectra and theoretical results can unambiguously lead to the conclusion that Al atoms are preferentially coordinated by O atoms in both β and spinel phases. This is consistent with the conclusion obtained by the first-principles total-energy calculations. In the spinel phase, Al atoms are found to be located preferentially at the octahedral cationic site. This agrees with the conclusion in a recent report on the nuclear magnetic resonance experiment

  12. 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.

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

    International Nuclear Information System (INIS)

    Wu, Z.; Marcelli, A.; Cibin, G.; Mottana, A.; Rome Univ. Roma Tre, Rome; Paris, E.; Giuli, G.

    1999-01-01

    In this paper, are presented new, high-resolution experimental spectra at the Mg and Fe K edges for the two Fe-Mg endmembers F o and F a, and for three other olivines. Two are the Ca endmembers 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 α) 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

  14. 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

  15. 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

    International Nuclear Information System (INIS)

    Fittschen, U.E.A.; Meirer, F.; Streli, C.; Wobrauschek, P.; Thiele, J.; Falkenberg, G.; Pepponi, G.

    2008-01-01

    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 μm, 8.0-2.0 μm, 2.0-0.13 μm 0.13-0.015 μm (aerodynamic particle size) and 15-30 nm, 30-60 nm, 60-130 nm, 130-250 nm, 250-500 nm, 0.5-1 μm, 1-2 μm, 2-4 μm, 4-8 μm, 8-16 μm. 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 all particle size fractions

  16. High-resolution Al L2,3-edge x-ray absorption near edge structure spectra of Al-containing crystals and glasses: coordination number and bonding information from edge components

    International Nuclear Information System (INIS)

    Weigel, C; Calas, G; Cormier, L; Galoisy, L; Henderson, G S

    2008-01-01

    High-resolution Al L 2,3 -edge x-ray absorption near edge structure (XANES) spectra have been measured in selected materials containing aluminium in 4-, 5- and 6-coordination. A shift of 1.5 eV is observed between the onset of [4] Al and [6] Al L 2,3 -edge XANES, in agreement with the magnitude of the shift observed at the Al K-edge. The differences in the position and shape of low-energy components of Al L 2,3 -edge XANES spectra provide a unique fingerprint of the geometry of the Al site and of the nature of Al-O chemical bond. The high resolution allows the calculation of electronic parameters such as the spin-orbit coupling and exchange energy using intermediate coupling theory. The electron-hole exchange energy decreases in tetrahedral as compared to octahedral symmetry, in relation with the increased screening of the core hole in the former. Al L 2,3 -edge XANES spectra confirm a major structural difference between glassy and crystalline NaAlSi 2 O 6 , with Al in 4- and 6-coordination, respectively, Al coordination remaining unchanged in NaAl 1-x Fe x Si 2 O 6 glasses, as Fe is substituted for Al

  17. Ca 3d unoccupied states in Bi2Sr2CaCu2O8 investigated by Ca L2,3 x-ray-absorption near-edge structure

    International Nuclear Information System (INIS)

    Borg, A.; King, P.L.; Pianetta, P.; Lindau, I.; Mitzi, D.B.; Kapitulnik, A.; Soldatov, A.V.; Della Longa, S.; Bianconi, A.

    1992-01-01

    The high-resolution Ca L 2,3 x-ray-absorption near-edge-structure (XANES) spectrum of a Bi 2 Sr 2 CaCu 2 O 8 single crystal has been measured by use of a magnetic-projection x-ray microscope probing a surface area of 200x200 μm 2 . The Ca L 2,3 XANES spectrum is analyzed by performing a multiple-scattering XANES calculation in real space and comparing the results with the spectrum of CaF 2 . Good agreement between the calculated and experimental crystal-field splitting Δ f of the Ca 3d final states is found and the splitting is shown to be smaller by 0.5 eV than in the initial state. The Ca 3d partial density of states is found to be close to the Fermi level in the initial state. The Ca-O(in plane) distance is shown to be a critical parameter associated with the shift of the Ca 3d states relative to the Fermi level; in particular, we have studied the effect of the out-of-plane dimpling mode of the in-plane oxygen atoms O(in plane) that will move the Ca 3d states on or off the Fermi level. This mode can therefore play a role in modulating the charge transfer between the two CuO 2 planes separated by the Ca ions

  18. Ca 3d unoccupied states in Bi2Sr2CaCu2O8 investigated by Ca L2,3 x-ray-absorption near-edge structure

    Energy Technology Data Exchange (ETDEWEB)

    Borg, A; King, P L; Pianetta, P; Lindau, I; Mitzi, D B

    1992-01-01

    The high-resolution Ca L(2,3) x-ray-absorption near-edge-structure (XANES) spectrum of a Bi2Sr2CaCu2O8 single crystal has been measured by use of a magnetic-projection x-ray microscope probing a surface area of 200x200 micrometers square. The Ca L(2,3) XANES spectrum is analyzed by performing a multiple-scattering XANES calculation in real space and comparing the results with the spectrum of CaF2. Good agreement between the calculated and experimental crystal-field splitting Delta f of the Ca 3d final states is found and the splitting is shown to be smaller by 0.5 eV than in the initial state. The Ca 3d partial density of states is found to be close to the Fermi level in the initial state. The Ca-O (in plane) distance is shown to be a critical parameter associated with the shift of the Ca 3d states relative to the Fermi level; in particular, the authors have studied the effect of the out-of-plane dimpling mode of the in-plane oxygen atoms O(in plane) that will move the Ca 3d states on or off the Fermi level. This mode can therefore play a role in modulating the charge transfer between the two CuO2 planes separated by the Ca ions.

  19. 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

    International Nuclear Information System (INIS)

    Su, S.M.; Zeng, X.B.; Li, L.F.; Duan, R.; Bai, L.Y.; Li, A.G.; Wang, J.; Jiang, S.

    2012-01-01

    Highlights: ► Three fungal strains are capable of As(V) reduction and methylation. ► As(V) reduction might be more easily processed than the methylation in fungal cells. ► 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 −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.

  20. A high resolution x-ray fluorescence spectrometer for near edge absorption studies

    International Nuclear Information System (INIS)

    Stojanoff, V.; Hamalainen, K.; Siddons, D.P.; Hastings, J.B.; Berman, L.E.; Cramer, S.; Smith, G.

    1991-01-01

    A high resolution fluorescence spectrometer using a Johann geometry in a back scattering arrangement was developed. The spectrometer, with a resolution of 0.3 eV at 6.5 keV, combined with an incident beam, with a resolution of 0.7 eV, form the basis of a high resolution instrument for measuring x-ray absorption spectra. The advantages of the instrument are illustrated with the near edge absorption spectrum of dysprosium nitrate. 10 refs., 4 figs

  1. 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.

  2. 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

    International Nuclear Information System (INIS)

    Menzel, Magnus; Schlifke, Annalena; Falk, Mareike; Janek, Jürgen; Fröba, Michael; Fittschen, Ursula Elisabeth Adriane

    2013-01-01

    The cathode material LiNi 0.5 Mn 1.5 O 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 0.5 Mn 1.5 O 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 3+ to Mn 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

  3. 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.

  4. 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.

  5. [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

  6. In situ time-resolved X-ray near-edge absorption spectroscopy of selenite reduction by siderite

    International Nuclear Information System (INIS)

    Badaut, V.; Schlegel, M.L.; Descostes, M.; Moutiers, G.

    2012-01-01

    The reduction oxidation-reaction between aqueous selenite (SeO 3 2- ) and siderite (FeCO 3 (s)) was monitored by in situ, time-resolved X-ray absorption near-edge structure (XANES) spectroscopy at the selenium K edge in a controlled electrochemical environment. Spectral evolutions showed that more than 60% of selenite was reduced at the siderite surface after 20 h of experiment, at which time the reaction was still incomplete. Fitting of XANES spectra by linear combination of reference spectra showed that selenite reaction with siderite is essentially a two-step process, selenite ions being immobilized on siderite surface prior to their reduction. A kinetic model of the reduction step is proposed, allowing to identify the specific contribution of surface reduction. These results have strong implications for the retention of selenite by corrosion products in nuclear waste repositories and in a larger extent for the fate of selenium in the environment. (authors)

  7. 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.

  8. Influence of point defects on the near edge structure of hexagonal boron nitride

    Science.gov (United States)

    McDougall, Nicholas L.; Partridge, Jim G.; Nicholls, Rebecca J.; Russo, Salvy P.; McCulloch, Dougal G.

    2017-10-01

    Hexagonal boron nitride (hBN) is a wide-band-gap semiconductor with applications including gate insulation layers in graphene transistors, far-ultraviolet light emitting devices and as hydrogen storage media. Due to its complex microstructure, defects in hBN are challenging to identify. Here, we combine x-ray absorption near edge structure (XANES) spectroscopy with ab initio theoretical modeling to identify energetically favorable defects. Following annealing of hBN samples in vacuum and oxygen, the B and N K edges exhibited angular-dependent peak modifications consistent with in-plane defects. Theoretical calculations showed that the energetically favorable defects all produce signature features in XANES. Comparing these calculations with experiments, the principle defects were attributed to substitutional oxygen at the nitrogen site, substitutional carbon at the boron site, and hydrogen passivated boron vacancies. Hydrogen passivation of defects was found to significantly affect the formation energies, electronic states, and XANES. In the B K edge, multiple peaks above the major 1 s to π* peak occur as a result of these defects and the hydrogen passivated boron vacancy produces the frequently observed doublet in the 1 s to σ* transition. While the N K edge is less sensitive to defects, features attributable to substitutional C at the B site were observed. This defect was also calculated to have mid-gap states in its band structure that may be responsible for the 4.1-eV ultraviolet emission frequently observed from this material.

  9. The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

    International Nuclear Information System (INIS)

    Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D.

    2004-01-01

    X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca 2 Ge 0.8 Cr 0.2 O 4 , Ba 2 Ge 0.1 Cr 0.9 O 4 , Sr 2 CrO 4 , Ca 2 (PO 4 ) x (CrO 4 ) 1-x Cl (x=0.25,0.5), Ca 5 (CrO 4 ) 3 Cl, CrO 3 , the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3 , CrF 3 , Cr 2 O 3 , KCr(SO 4 ) 2 · 12H 2 O, CrO 2 and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code

  10. The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D

    2004-05-10

    X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca{sub 2}Ge{sub 0.8}Cr{sub 0.2}O{sub 4}, Ba{sub 2}Ge{sub 0.1}Cr{sub 0.9}O{sub 4}, Sr{sub 2}CrO{sub 4}, Ca{sub 2}(PO{sub 4}){sub x}(CrO{sub 4}){sub 1-x}Cl (x=0.25,0.5), Ca{sub 5}(CrO{sub 4}){sub 3}Cl, CrO{sub 3}, the octahedrally coordinated compounds Cr(II)-acetate, CrCl{sub 3}, CrF{sub 3}, Cr{sub 2}O{sub 3}, KCr(SO{sub 4}){sub 2} {center_dot} 12H{sub 2}O, CrO{sub 2} and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code.

  11. The influence of coordination geometry and valency on the K-edge absorption near edge spectra of selected chromium compounds

    Science.gov (United States)

    Pantelouris, A.; Modrow, H.; Pantelouris, M.; Hormes, J.; Reinen, D.

    2004-05-01

    X-ray absorption spectra at the chromium K-edge are reported for a number of selected chromium compounds of known chemical structure. The spectra were obtained with use of synchrotron radiation available at the ELectron Stretcher Accelerator ELSA in Bonn. The compounds studied include the tetrahedrally coordinated compounds Ca 2Ge 0.8Cr 0.2O 4, Ba 2Ge 0.1Cr 0.9O 4, Sr 2CrO 4, Ca 2(PO 4) x(CrO 4) 1- xCl ( x=0.25,0.5), Ca 5(CrO 4) 3Cl, CrO 3, the octahedrally coordinated compounds Cr(II)-acetate, CrCl 3, CrF 3, Cr 2O 3, KCr(SO 4) 2 · 12H 2O, CrO 2 and cubic coordinated metallic chromium. In these compounds chromium exhibits a wide range of formal oxidation states (0 to VI). The absorption features in the near edge region are shown to be characteristic of the spatial environment of the absorbing atom. The occurrence of a single pre-edge line easily allows one to distinguish between tetrahedral and octahedral coordination geometry, whereas the energy position of the absorption edge is found to be very sensitive to the valency of the excited chromium atom. Calculations of the ionisation potential of Cr in different oxidation states using the non-relativistic Hartree-Fock method (Froese-Fischer) confirm that the ionisation limit shifts to higher energy with increasing Cr valency. More detailed information on the electronic structure of the different compounds is gained by real-space full multiple scattering calculations using the FEFF8 code.

  12. X-ray absorption near edge spectroscopy at the Mn K-edge in highly homogeneous GaMnN diluted magnetic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Sancho-Juan, O.; Cantarero, A.; Garro, N.; Cros, A. [Materials Science Institute, University of Valencia, PO Box 22085, 46071 Valencia (Spain); Martinez-Criado, G.; Salome, M.; Susini, J. [ESRF, Polygone Scientifique Louis Neel, 6 rue Jules Horowitz, 38000 Grenoble (France); Olguin, D. [Dept. de Fisica, CINVESTAV-IPN, 07300 Mexico D.F. (Mexico); Dhar, S.; Ploog, K. [Paul Drude Institute, Hausvogteiplatz 5-7, 10117 Berlin (Germany)

    2006-06-15

    We have studied by X-ray absorption spectroscopy the local environment of Mn in highly homogeneous Ga{sub 1-x}Mn{sub x}N (0.06absorption near edge spectroscopy (XANES) results. The comparison of the XANES spectra corresponding to the Ga and Mn edges indicates that Mn is substitutional to Ga in all samples studied. The XANES spectra measured at the Mn absorption edge shows in the near-edge region a double peak and a shoulder below the absorption edge and the main absorption peak after the edge, separated around 15 eV above the pre-edge structure. We have compared the position of the edge with that of MnO (Mn{sup 2+}) and Mn{sub 2}O{sub 3} (Mn{sup 3+}). All samples studied present the same Mn oxidation state, 2{sup +}. In order to interprete the near-edge structure, we have performed ab initio calculations with a 2 x 2 x 1supercell ({proportional_to}6% Mn) using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of Mn anti-bonding t{sub 2g} bands, which are responsible for the pre-edge absorption. The shoulder and main absorption peaks are due to transitions from the valence band 1s-states of Mn to the p-contributions of the conduction bands. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  13. X-Ray Absorption Near-Edge Structure (XANES) of Calcium L3,2 Edges of Various Calcium Compounds and X-Ray Excited Optical Luminescence (XEOL) Studies of Luminescent Calcium Compounds

    International Nuclear Information System (INIS)

    Ko, J. Y. Peter; Zhou Xingtai; Sham, T.-K.; Heigl, Franziskus; Regier, Tom; Blyth, Robert

    2007-01-01

    X-ray absorption at calcium L3,2 edges of various calcium compounds were measured using a high resolution Spherical Grating Monochromator (SGM) at the Canadian Light Source (CLS). We observe that each compound has its unique fine structure of L3,2 edges. This uniqueness is due to differences in local structure of compounds. We also performed (X-ray Excited Optical Luminescence) XEOL of selected luminescent calcium compounds to investigate their optical properties. XEOL is a photon-in-photon-out technique in which the optical luminescence that is excited by tunable x-rays from a synchrotron light source is monitored. Depending on excitation energy of the x-ray, relative intensities of luminescence peaks vary. Recent findings of the results will be presented here

  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. 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

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    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 2+ 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 (T 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 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 2 V −1 s −1 and 126.2 to 204.7 cm 2 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

  17. C-C bond unsaturation degree in monosubstituted ferrocenes for molecular electronics investigated by a combined near-edge x-ray absorption fine structure, x-ray photoemission spectroscopy, and density functional theory approach

    International Nuclear Information System (INIS)

    Boccia, A.; Lanzilotto, V.; Marrani, A. G.; Zanoni, R.; Stranges, S.; Alagia, M.; Fronzoni, G.; Decleva, P.

    2012-01-01

    We present the results of an experimental and theoretical investigation of monosubstituted ethyl-, vinyl-, and ethynyl-ferrocene (EtFC, VFC, and EFC) free molecules, obtained by means of synchrotron-radiation based C 1s photoabsorption (NEXAFS) and photoemission (C 1s XPS) spectroscopies, and density functional theory (DFT) calculations. Such a combined study is aimed at elucidating the role played by the C-C bond unsaturation degree of the substituent on the electronic structure of the ferrocene derivatives. Such substituents are required for molecular chemical anchoring onto relevant surfaces when ferrocenes are used for molecular electronics hybrid devices. The high resolution C 1s NEXAFS spectra exhibit distinctive features that depend on the degree of unsaturation of the hydrocarbon substituent. The theoretical approach to consider the NEXAFS spectrum made of three parts allowed to disentangle the specific contribution of the substituent group to the experimental spectrum as a function of its unsaturation degree. C 1s IEs were derived from the experimental data analysis based on the DFT calculated IE values for the different carbon atoms of the substituent and cyclopentadienyl (Cp) rings. Distinctive trends of chemical shifts were observed for the substituent carbon atoms and the substituted atom of the Cp ring along the series of ferrocenes. The calculated IE pattern was rationalized in terms of initial and final state effects influencing the IE value, with special regard to the different mechanism of electron conjugation between the Cp ring and the substituent, namely the σ/π hyperconjugation in EtFC and the π-conjugation in VFC and EFC.

  18. 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.

  19. Phase transition in LiVO2 studied by near-edge x-ray-absorption spectroscopy

    NARCIS (Netherlands)

    Pen, HF; Tjeng, LH; Pellegrin, E; deGroot, FMF; Sawatzky, GA; vanVeenendaal, MA; Chen, CT

    1997-01-01

    We present temperature-dependent V-2p and O-1s x-ray-absorption spectra of LiVO2. The aim of this study is to monitor changes in electronic structure on going through the phase transition. The spectral changes turn out to be very small: the V-3d-O-2p hybridization does not change considerably, and

  20. Arsenic K-edge X-ray absorption near-edge spectroscopy to determine oxidation states of arsenic of a coastal aquifer–aquitard system

    International Nuclear Information System (INIS)

    Wang, Ya; Jiao, Jiu Jimmy; Zhu, Sanyuan; Li, Yiliang

    2013-01-01

    Determination of oxidation states of solid-phase arsenic in bulk sediments is a valuable step in the evaluation of its bioavailability and environmental fate in deposits, but is difficult when the sediments have low arsenic contents and heterogeneous distribution of arsenic species. As K-edge X-ray absorption near-edge spectroscopy (XANES) was used to determine quantitatively the oxidation states of arsenic in sediments collected from different depths of boreholes in the Pearl River Delta, China, where the highest aquatic arsenic concentration is 161.4 μg/L, but the highest solid arsenic content only 39.6 mg/kg. The results demonstrated that XANES is efficient in determining arsenic oxidation states of the sediments with low arsenic contents and multiple arsenic species. The study on the high-resolution vertical variations of arsenic oxidation states also indicated that these states are influenced strongly by groundwater activities. With the help of geochemical data, solid arsenic speciation, toxicity and availability were further discussed. -- Highlights: •XANES is efficient in determining arsenic oxidation states of the bulk sediments. •Distribution of arsenic oxidation states is consistent with geochemical conditions. •Arsenic oxidation states are influenced strongly by groundwater activities. -- As K-edge X-ray absorption near-edge spectroscopy is efficient in determining arsenic oxidation states of the bulk sediments with low arsenic contents and heterogeneous distribution of arsenic species

  1. Near edge x-ray spectroscopy theory

    International Nuclear Information System (INIS)

    1994-01-01

    We propose to develop a quantitative theory of x-ray spectroscopies in the near edge region, within about 100 eV of threshold. These spectroscopies include XAFS (X-ray absorption fine structure), photoelectron diffraction (PD), and diffraction anomalous fine structure (DAFS), all of which are important tools for structural studies using synchrotron radiation x-ray sources. Of primary importance in these studies are many-body effects, such as the photoelectron self-energy, and inelastic losses. A better understanding of these quantities is needed to obtain theories without adjustable parameters. We propose both analytical and numerical calculations, the latter based on our x-ray spectroscopy codes FEFF

  2. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation.

    Science.gov (United States)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu

    2017-07-01

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation

    Energy Technology Data Exchange (ETDEWEB)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp

    2017-07-15

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1 eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. - Highlights: • Effect of van der Waals (vdW) interaction in ELNES calculation is investigated. • The vdW interaction influences more to the excited state owing to the presence of excited electron. • The vdW interaction makes spectral shift to lower energy side by 0.1–0.01 eV. • The vdW interaction is negligible in gaseous materials due to long intermolecular distance.

  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. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory.

    Science.gov (United States)

    Verma, Prakash; Derricotte, Wallace D; Evangelista, Francesco A

    2016-01-12

    Orthogonality constrained density functional theory (OCDFT) provides near-edge X-ray absorption (NEXAS) spectra of first-row elements within one electronvolt from experimental values. However, with increasing atomic number, scalar relativistic effects become the dominant source of error in a nonrelativistic OCDFT treatment of core-valence excitations. In this work we report a novel implementation of the spin-free exact-two-component (X2C) one-electron treatment of scalar relativistic effects and its combination with a recently developed OCDFT approach to compute a manifold of core-valence excited states. The inclusion of scalar relativistic effects in OCDFT reduces the mean absolute error of second-row elements core-valence excitations from 10.3 to 2.3 eV. For all the excitations considered, the results from X2C calculations are also found to be in excellent agreement with those from low-order spin-free Douglas-Kroll-Hess relativistic Hamiltonians. The X2C-OCDFT NEXAS spectra of three organotitanium complexes (TiCl4, TiCpCl3, TiCp2Cl2) are in very good agreement with unshifted experimental results and show a maximum absolute error of 5-6 eV. In addition, a decomposition of the total transition dipole moment into partial atomic contributions is proposed and applied to analyze the nature of the Ti pre-edge transitions in the three organotitanium complexes.

  6. Probing the influence of X-rays on aqueous copper solutions using time-resolved in situ combined video/X-ray absorption near-edge/ultraviolet-visible spectroscopy

    NARCIS (Netherlands)

    Mesu, J. Gerbrand; Beale, Andrew M.; de Groot, Frank M. F.; Weckhuysen, Bert M.

    2006-01-01

    Time-resolved in situ video monitoring and ultraviolet-visible spectroscopy in combination with X-ray absorption near-edge spectroscopy (XANES) have been used for the first time in a combined manner to study the effect of synchrotron radiation on a series of homogeneous aqueous copper solutions in a

  7. Substitution behavior of x(Na0.5K0.5)NbO3-(1 - x)BaTiO3 ceramics for multilayer ceramic capacitors by a near edge x-ray absorption fine structure analysis

    Science.gov (United States)

    Ha, Jooyeon; Ryu, Jiseung; Lee, Heesoo

    2014-06-01

    The doping effect of (Na0.5K0.5)NbO3 (NKN) as alternatives for rare-earth elements on the electrical properties of BaTiO3 has been investigated, in terms of their substitution behavior. The dielectric constant of a specimen with x = 0.05 was about 79% higher than that of pure BaTiO3, and the temperature coefficient of capacitance was satisfied by the X7R specification. The specimen with x = 0.05 showed the lowest tetragonality among the four compositions and had a fine grain size of x-ray absorption fine structure spectroscopy, the practical substitution behavior was defined by the change in Ti 3d orbital states. The energy separation of the Ti 3d orbitals was more apparent with the specimen of x = 0.05, which is related to the donor level from the donor substitution of Nb5+ ion for Ti-sites. Therefore, the simultaneous substitution of Na+/K+ and Nb5+ ions into BaTiO3 can improve dielectric properties, based on the charge-transfer process.

  8. Debris of potassium–magnesium silicate glass generated by femtosecond laser-induced ablation in air: An analysis by near edge X-ray absorption spectroscopy, micro Raman and energy dispersive X-ray spectroscopy

    International Nuclear Information System (INIS)

    Grehn, M.; Seuthe, T.; Reinhardt, F.; Höfner, M.; Griga, N.; Eberstein, M.; Bonse, J.

    2014-01-01

    The redeposited material (debris) resulting from ablation of a potassium–magnesium silicate glass upon scanning femtosecond laser pulse irradiation (130 fs, 800 nm) in air environment is investigated by means of three complementary surface analytical methods. Changes in the electronic band structure of the glass constituent Magnesium (Mg) were identified by X-ray Absorption Near Edge Structure spectroscopy (XANES) using synchrotron radiation. An up-shift of ≈0.8 eV of a specific Magnesium K-edge absorption peak in the spectrum of the redeposited material along with a significant change in its leading edge position was detected. In contrast, the surface left after laser ablation exhibits a downshift of the peak position by ≈0.9 eV. Both observations may be related to a change of the Mg coordinative state of the laser modified/redeposited glass material. The presence of carbon in the debris is revealed by micro Raman spectroscopy (μ-RS) and was confirmed by energy dispersive X-ray spectroscopy (EDX). These observations are attributed to structural changes and chemical reactions taking place during the ablation process.

  9. Micro-X-ray absorption near edge structure as a suitable probe to monitor live organisms

    International Nuclear Information System (INIS)

    Oger, Phil M.; Daniel, I.; Simionovici, A.; Picard, A.

    2008-01-01

    X-ray spectroscopies are very powerful tools to determine the chemistry of complex dilute solutes in abiotic and biotic systems. We have assayed their suitability to monitor the chemistry of complex solutions in a live biotic system. The impact of the probe on cells was quantified for 4 different cellular organisms differing in their resistance level to environmental stresses. We show that none of the organisms tested can survive the radiation doses needed for the acquisition of meaningful spectroscopic data. Therefore, on one hand, X-ray spectroscopy cannot be applied to the monitoring of single cells, and cellular damages have to be taken into account in the interpretation of the evolution of such systems. On the other hand, due to the limited extension of X-ray induced cellular damages in the culture volume, it is possible to probe a population of live cells provided that the culture to beam probe ratio is large enough to minimize the impact of mortality on the evolution of the biological system. Our results suggest that it could be possible to probe the volume in the close vicinity of a cell without affecting its activity. Using this setup we could monitor the reduction of selenite by the X-ray sensitive bacterium, Agrobacterium tumefaciens strain C58, for 24 h. This method has a great potential to monitor the respiration of various metals, such as iron, manganese and arsenic, in situ under relevant environmental conditions by live microorganisms

  10. Micro-X-ray absorption near edge structure as a suitable probe to monitor live organisms

    Energy Technology Data Exchange (ETDEWEB)

    Oger, Phil M. [Laboratoire de Sciences de la Terre, UMR CNRS 5570, Ecole Normale Superieure de Lyon-Universite Claude Bernard Lyon 1, Lyon, F-69364 (France)], E-mail: poger@ens-lyon.fr; Daniel, I.; Simionovici, A.; Picard, A. [Laboratoire de Sciences de la Terre, UMR CNRS 5570, Ecole Normale Superieure de Lyon-Universite Claude Bernard Lyon 1, Lyon, F-69364 (France)

    2008-04-15

    X-ray spectroscopies are very powerful tools to determine the chemistry of complex dilute solutes in abiotic and biotic systems. We have assayed their suitability to monitor the chemistry of complex solutions in a live biotic system. The impact of the probe on cells was quantified for 4 different cellular organisms differing in their resistance level to environmental stresses. We show that none of the organisms tested can survive the radiation doses needed for the acquisition of meaningful spectroscopic data. Therefore, on one hand, X-ray spectroscopy cannot be applied to the monitoring of single cells, and cellular damages have to be taken into account in the interpretation of the evolution of such systems. On the other hand, due to the limited extension of X-ray induced cellular damages in the culture volume, it is possible to probe a population of live cells provided that the culture to beam probe ratio is large enough to minimize the impact of mortality on the evolution of the biological system. Our results suggest that it could be possible to probe the volume in the close vicinity of a cell without affecting its activity. Using this setup we could monitor the reduction of selenite by the X-ray sensitive bacterium, Agrobacterium tumefaciens strain C58, for 24 h. This method has a great potential to monitor the respiration of various metals, such as iron, manganese and arsenic, in situ under relevant environmental conditions by live microorganisms.

  11. Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.

    Science.gov (United States)

    Myhre, Rolf H; Coriani, Sonia; Koch, Henrik

    2016-06-14

    Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high-energy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core-valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities.

  12. Influence of near-edge processes in the elemental analysis using X

    Indian Academy of Sciences (India)

    The near-edge processes, such as X-ray absorption fine structure (XAFS) andresonant ... away from the shell/subshell ionization thresholds of the attenuator element. ... The influence of XAFS to the attenuation coefficient depends upon the ...

  13. Determination of interstitial oxygen atom position in U2N3+xOy by near edge structure study

    Science.gov (United States)

    Jiang, A. K.; Zhao, Y. W.; Long, Z.; Hu, Y.; Wang, X. F.; Yang, R. L.; Bao, H. L.; Zeng, R. G.; Liu, K. Z.

    2018-06-01

    The determination of interstitial oxygen atom site in U2N3+xOy film could facilitate the understanding of the oxidation mechanism of α-U2N3 and the effect of U2N3+xOy on anti-oxidation. By comparing the similarities and variances between N K edge and O K edge electron energy loss spectra (EELS) for oxidized α-U2N3 and UO2, the present work looks at the local structure of nitrogen and oxygen atoms in U2N3+xOy film, identifying the most possible position of interstitial O atom.

  14. 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.

    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

  15. 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.

  16. Ordered and disordered models of local structure around Ag cations in silver borate glasses based on x-ray absorptio n near-edge structure spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Šipr, Ondřej; Dalba, G.; Rocca, F.

    2004-01-01

    Roč. 69, - (2004), 134201/1-134201/16 ISSN 0163-1829 R&D Projects: GA ČR GA202/02/0841 Institutional research plan: CEZ:AV0Z1010914 Keywords : disordered systems * structural analysis * XANES * silver * borate glass es Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.075, year: 2004

  17. 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.

  18. The 1s x-ray absorption pre-edge structures in transition metal oxides

    NARCIS (Netherlands)

    de Groot, Frank|info:eu-repo/dai/nl/08747610X; Vanko, Gyoergy; Glatzel, Pieter

    2009-01-01

    We develop a general procedure to analyse the pre-edges in 1s x-ray absorption near edge structure (XANES) of transition metal oxides and coordination complexes. Transition metal coordination complexes can be described from a local model with one metal ion. The 1s 3d quadrupole transitions are

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

    International Nuclear Information System (INIS)

    Zhang, Yubo; Zhang, Jiawei; Wang, Youwei; Gao, Weiwei; Abtew, Tesfaye A.; Zhang, Peihong; Zhang, Wenqing

    2013-01-01

    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

  20. A structural study of ceramic oxides by X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Akhtar, M.J.

    1995-01-01

    A detailed structural study of ceramic oxides is presented by employing X-ray Absorption Spectroscopy (XAS). In the present work X-ray Absorption Near Edge Structure (XANES) is used for the investigation of valence state of metal cations; whereas, Extended X-ray Absorption Fine Structure EXAFS) is employed for the determination for bond lengths, coordination numbers and nature of the elements present in the near neighbour shells surrounding the absorbing atom. These results show that local environment of dopant and host cations are different; and this variation in local structure depends on the nature and concentration of the dopant ions. (author)

  1. Finite difference method calculations of long-range X-ray absorption fine structure for copper over k{approx}20A{sup -1}

    Energy Technology Data Exchange (ETDEWEB)

    Bourke, J.D. [School of Physics, University of Melbourne, Parkville, Vic 3010 (Australia); Chantler, C.T., E-mail: chantler@physics.unimelb.edu.a [School of Physics, University of Melbourne, Parkville, Vic 3010 (Australia)

    2010-07-21

    X-ray Absorption Fine Structure (XAFS) is calculated for copper using the cluster based Finite Difference Method for Near-Edge Structure (FDMNES). This approach is conventionally used to produce high accuracy XAFS theory in the near edge region, however, we demonstrate that it can be readily extended to encompass an energy range of more than 1.5 keV (k{approx}20A{sup -1}) from the K absorption edge. Such calculations require extensions to FDMNES to account for thermal effects, in addition to broadening effects due to inelastic processes. Extended calculations beyond the range of near-edge structure also require consideration of technical constraints such as cluster sizes and densities. We find that with our approach, we are able to produce accurate theory ranging from the absorption edge to the smooth atom-like region at high energies, with a single consistent model that is free from any fitting parameters.

  2. Finite difference method calculations of long-range X-ray absorption fine structure for copper over k∼20A-1

    International Nuclear Information System (INIS)

    Bourke, J.D.; Chantler, C.T.

    2010-01-01

    X-ray Absorption Fine Structure (XAFS) is calculated for copper using the cluster based Finite Difference Method for Near-Edge Structure (FDMNES). This approach is conventionally used to produce high accuracy XAFS theory in the near edge region, however, we demonstrate that it can be readily extended to encompass an energy range of more than 1.5 keV (k∼20A -1 ) from the K absorption edge. Such calculations require extensions to FDMNES to account for thermal effects, in addition to broadening effects due to inelastic processes. Extended calculations beyond the range of near-edge structure also require consideration of technical constraints such as cluster sizes and densities. We find that with our approach, we are able to produce accurate theory ranging from the absorption edge to the smooth atom-like region at high energies, with a single consistent model that is free from any fitting parameters.

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

    International Nuclear Information System (INIS)

    Antonio, M.R.; Soderholm, L.

    1995-01-01

    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 3 -edge XANES (X-ray Absorption Near Edge Structure) throughout the course of electrolysis of an aqueous solution of EuCl 3 ·6H 2 O in 1 M H 2 SO 4 . The europium L 3 -edge resonances reported here for the Eu III and Eu II ions demonstrate that their 2p 3/2 → 5d electronic transition probabilities are not the same

  4. 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.

  5. X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core - hole interaction

    International Nuclear Information System (INIS)

    Mo, Shang-Di; Ching, W. Y.

    2001-01-01

    Ab initio calculation of the XANSE/ELNES spectra for α quartz and stishovite were carried out using a large-supercell approach that includes the electron - core - hole interaction. Excellent agreements with experimental spectra were obtained for Si - K, Si - L 2,3 , and O - K edges. The usual interpretation using orbital-resolved local density of states in the conduction band is unsatisfactory. [copyright] 2001 American Institute of Physics

  6. An X-ray absorption near-edge structure (XANES) study of the Sn L_3 edge in zirconium alloy oxide films formed during autoclave corrosion

    International Nuclear Information System (INIS)

    Hulme, Helen; Baxter, Felicity; Babu, R. Prasath; Denecke, Melissa A.; Gass, Mhairi; Steuwer, Axel; Norén, Katarina; Carlson, Stefan; Preuss, Michael

    2016-01-01

    Highlights: • Characterisation of tin speciation in zirconium alloy metal and oxide films using Sn L_3-XANES. • Chemical environment of tin in Zircaloy-4 and ZIRLO™ oxide films shown to be similar. • Tin in the oxide films is present in both the di- and tetravalent states and oxidises progressively with oxide-layer growth. - Abstract: Application of Sn L_3-XANES to study the oxidation state of alloying additions of tin (1–1.2 wt%) in <2 μm oxide layers formed on nuclear grade zirconium alloy has been demonstrated. Data obtained for metallic and corroded ZIRLO™ (1 wt% Sn) and Zircaloy-4 (1.2 wt% Sn) indicate tin has a similar chemical speciation in both metal alloys but this differs in the oxidised surface layers. By recording XANES at various incident angles to vary the photon penetration depth and amount of the oxide layer probed in the measurement, the authors found evidence that the oxidation of tin progresses with increasing oxide thickness.

  7. Use of X-ray absorption near edge structure (XANES) to identify physisorption and chemisorption of phosphate onto ferrihydrite-modified diatomite.

    Science.gov (United States)

    Xiong, Wenhui; Peng, Jian; Hu, Yongfeng

    2012-02-15

    This paper presents a novel technique integrating bulk-sensitive and surface-sensitive XANES methods to distinguish between physisorption and chemisorption for phosphate adsorption onto ferrihydrite-modified diatomite (FHMD). XANES P K-edge, L-edge, and Fe M-edge spectra were obtained for reference samples (K(2)HPO(4) and FePO(4)·2H(2)O) and test samples (phosphate adsorbed onto FHMD (FHMD-Ps) and Si-containing ferrihydrite (FHYD-Ps)). A resolvable pre-edge peak in the P K-edge spectra of FHMD-Ps and FHYD-Ps provided direct evidence for the formation of P-O-Fe(III) coordination and the occurrence of chemisorption. The resemblance between the P L-edge spectra of K(2)HPO(4) and FHMD-Ps and the marked difference between the spectra of FHMD-Ps and FePO(4)·2H(2)O indicated the intact existence of the adsorbate and the adsorbent. The similarity between Fe M-edge spectra of FHMD and FHMD-Ps and the difference between the spectra of FHMD-Ps and FePO(4)·2H(2)O confirmed the findings from P L-edge analyses. Therefore, chemisorption and physisorption coexisted during phosphate adsorption onto FHMD. Phosphate chemisorption occurred in the deeper zone of FHMD (from 50 nm to 5 μm); whereas physisorption occurred in the zone of FHMD shallower than 50 nm since the probing depth of XANES P K-edge method is 5 μm and that of P L-edge and Fe M-edge methods is 50 nm. Copyright © 2011 Elsevier Inc. All rights reserved.

  8. Theoretical approaches to x-ray absorption fine structure

    International Nuclear Information System (INIS)

    Rehr, J. J.; Albers, R. C.

    2000-01-01

    Dramatic advances in the understanding of x-ray absorption fine structure (XAFS) have been made over the past few decades, which have led ultimately to a highly quantitative theory. This review covers these developments from a unified multiple-scattering viewpoint. The authors focus on extended x-ray absorption fine structure (EXAFS) well above an x-ray edge, and, to a lesser extent, on x-ray absorption near-edge structure (XANES) closer to an edge. The discussion includes both formal considerations, derived from a many-electron formulation, and practical computational methods based on independent-electron models, with many-body effects lumped into various inelastic losses and energy shifts. The main conceptual issues in XAFS theory are identified and their relative importance is assessed; these include the convergence of the multiple-scattering expansion, curved-wave effects, the scattering potential, inelastic losses, self-energy shifts, and vibrations and structural disorder. The advantages and limitations of current computational approaches are addressed, with particular regard to quantitative experimental comparisons. (c) 2000 The American Physical Society

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

    International Nuclear Information System (INIS)

    Naftel, S.J.; Coulthard, I.; Hu, Y.; Sham, T.K.; Zinke-Allmang, M.

    1998-01-01

    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 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 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 2 . Both the spectroscopy and materials characterization aspects of XAFS (X-ray absorption fine structures) are discussed

  10. Effects of phonon broadening on x-ray near-edge spectra in molecular crystals

    Science.gov (United States)

    Vinson, John; Jach, Terrence; Elam, Tim; Denlinger, Jonathon

    2014-03-01

    Calculations of near-edge x-ray spectra are often carried out using the average atomic coordinates from x-ray or neutron scattering experiments or from density functional theory (DFT) energy minimization. This neglects disorder from thermal and zero-point vibrations. Here we look at the nitrogen K-edge of ammonium chloride and ammonium nitrate, comparing Bethe-Salpeter calculations of absorption and fluorescence to experiment. We find that intra-molecular vibrational effects lead to significant, non-uniform broadening of the spectra, and that for some features zero-point motion is the primary source of the observed shape.

  11. The atomic structure of Fe100-xCux nanoalloys: X-ray absorption analysis

    International Nuclear Information System (INIS)

    Kravtsova, A.N.; Yalovega, G.E.; Soldatov, A.V.; Yan, W.S.; Wei, S.Q.

    2009-01-01

    The local atomic structure of Fe 100-x Cu x nanoalloys (x = 0, 10, 20, 40, 60, 70, 80 and 100%) has been investigated by X-ray absorption near edge structure (XANES) analysis. Local environment around copper and iron atoms in Fe 100-x Cu x has been studied by comparing the experimental XANES with corresponding theoretical spectra calculated for several structural models. It has been established that the most probable structure of the Fe 100-x Cu x nanoalloys for a low concentration of copper (x = 10-20%) is a homogenous bcc structure, for a high copper concentration (x = 60-80%)-a homogenous fcc structure, while at an intermediate copper concentration (about 40%) the nanoalloys have an inhomogeneous structure consisting of clusters of fcc solid solution (90%) and of clusters of bcc solid solution (10%)

  12. Quantitative Interpretation of X-ray Absorption Near Structure Continuation Progress Report for 1st year 9/15/98-9/14/99

    International Nuclear Information System (INIS)

    Rehr, John J.; Bare, Simon; Stocht, Joachim

    1999-01-01

    OAK-B135 Quantitative Interpretation of X-ray Absorption Near Structure Continuation Progress Report for 1st year 9/15/98-9/14/99. This paper proposes to develop two industrial research collaborations to further develop the FEFF8 x-ray spectroscopy code to achieve a quantitative interpretation of x-ray absorption near edge structure (XANES) in materials of interest in energy research: (a) Quantitative interpretation of XANES for heterogeneous catalysts and disordered materials; and (b) quantitative interpretation of white-lines in XANES. The paper also outlines significant results achieved during the first Grant year

  13. Structural investigations of LiFePO4 electrodes and in situ studies by Fe X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Deb, Aniruddha; Bergmann, Uwe; Cramer, S.P.; Cairns, Elton J.

    2005-01-01

    Fe K-edge X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) have been performed on electrodes containing LiFePO 4 to determine the local atomic and electronic structure and their stability with electrochemical cycling. A versatile electrochemical in situ cell has been constructed for long-term soft and hard X-ray experiments for the structural investigation on battery electrodes during the lithium-insertion/extraction processes. The device is used here for an X-ray absorption spectroscopic study of lithium insertion/extraction in a LiFePO 4 electrode, where the electrode contained about 7.7 mg of LiFePO 4 on a 20 μm thick Al-foil. Fe K-edge X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) have been performed on this electrode to determine the local atomic and electronic structure and their stability with electrochemical cycling. The initial state (LiFePO 4 ) showed iron to be in the Fe 2+ state corresponding to the initial state (0.0 mAh) of the cell, whereas in the delithiated state (FePO 4 ) iron was found to be in the Fe 3+ state corresponding to the final charged state (3 mAh). XANES region of the XAS spectra revealed a high spin configuration for the two states (Fe (II), d 6 and Fe (III), d 5 ). The results confirm that the olivine structure of the LiFePO 4 and FePO 4 is retained by the electrodes in agreement with the XRD observations reported previously. These results confirm that LiFePO 4 cathode material retains good structural short-range order leading to superior cycling capability

  14. 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.

  15. X-ray absorption spectroscopy: EXAFS and XANES - A versatile tool to study the atomic and electronic structure of materials

    International Nuclear Information System (INIS)

    Alp, E.E.; Mini, S.M.; Ramanathan, M.

    1990-01-01

    X-ray absorption spectroscopy (XAS) had been an essential tool to gather spectroscopic information about atomic energy level structure in the early decades of this century. The correct interpretation of the oscillatory structure in the x-ray absorption cross-section above the absorption edge has transformed XAS from a spectroscopic tool to a structural technique. EXAFS (Extended X-ray Absorption Fine Structure) yields information about the interatomic distances, near neighbor coordination numbers, and lattice dynamics. XANES (X-ray Absorption Near Edge Structure), on the other hand, gives information about the valence state, energy bandwidth and bond angles. Today, there are about 50 experimental stations in various synchrotrons around the world dedicated to collecting x-ray absorption data from the bulk and surfaces of solids and liquids. In this chapter, they will give the basic principles of XAS, explain the information content of essentially two different aspects of the absorption process leading to EXAFS and XANES, and discuss the source and sample limitations

  16. X-ray absorption fine structure (XAFS) spectroscopy: a tool for structural studies in material sciences (abstract)

    International Nuclear Information System (INIS)

    Akhtar, M.J.

    2011-01-01

    XAFS spectroscopy has revealed itself as a powerful technique for structural characterization of the local atomic environment of individual atomic species, including bond distances, coordination numbers and type of nearest neighbors surrounding the central atom. This technique is particularly useful for materials that show considerable structural and chemical disorder. XAFS spectroscopy has found extensive applications in determining the local atomic and electronic structure of the absorbing centers (atoms) in the materials science, physics, chemistry, biology and geophysics. X-ray absorption edges contain a variety of information on the chemical state and the local structure of the absorbing atom. On the higher energy side of an absorption edge fine structure is observed due to backscattering of the emitted photoelectron. The post-edge region can be divided into two parts. The X-ray Absorption Near Edge Structure (XANES) which extends up to 50 eV of an absorption edge, the spectrum is interpreted in terms of the appropriate components of the local density of states, which would be expected to be sensitive to the valence state of the atom. The intensity, shape and location of the absorption edge features provide information on the valence state, electronic structure and coordination geometry of the absorbing atom.The Extended X-ray Absorption Fine Structure (EXAFS) region is dominated by the single scattering processes and extends up to 1000 eV above the edge and provides information on the radial distribution (coordination number, radial distance and type of neighboring atoms) around the central atom. The results on perovskite based and spinel ferrites systems will be presented, where valence state and cation distributions are determined; the present study will show focus on SrFeO/sub 3/, MnFe/sub 2/O/sub 4/ and Zn/sub 1-x/Ni/sub x/Fe/sub 2/O/sub 4/ materials. (author)

  17. Electronic structure of nanoscale Cu/Pt alloys: A combined X-ray diffraction and X-ray absorption investigations

    International Nuclear Information System (INIS)

    Chen Xing; Chu Wangsheng; Cai Quan; Xia Dingguo; Wu Zhonghua; Wu Ziyu

    2006-01-01

    PVP-protected Cu/Pt clusters were prepared by glycol/water reduction method and characterized with transmission electron microscopy (TEM), X-ray diffraction (XRD) and absorption spectra. TEM and XRD analysis show that the Cu/Pt clusters with different molar ratio have fcc structure with particle size of about 4 nm, while the lattice parameters in these clusters reduce with increasing Cu concentration. From the X-ray absorption near edge structure (XANES) at Cu-K edge and Pt-L 2,3 edge, we demonstrate that the d-electronic states of Cu and Pt are affected by the local environment as a function of Cu/Pt molar ratio. With increasing Cu concentration, Pt loses a fraction of 5d electrons and the hybridization between p- and d-states at Cu sites is enhanced

  18. Electronic structure of nanoscale Cu/Pt alloys: A combined X-ray diffraction and X-ray absorption investigations

    Energy Technology Data Exchange (ETDEWEB)

    Chen Xing [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); Graduate School of the Chinese Academy of Sciences, 100864 Beijing (China); Chu Wangsheng [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); University of Science and Technology of China, Hefei, 230036 (China); Cai Quan [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); Graduate School of the Chinese Academy of Sciences, 100864 Beijing (China); Xia Dingguo [College of Environmental and Energy Engineering, Beijing University of Technology, 100022 Beijing (China); Wu Zhonghua [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China); Wu Ziyu [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, Beijing (China) and National Center for Nanoscience and Technology (China)]. E-mail: wuzy@ihep.ac.cn

    2006-11-15

    PVP-protected Cu/Pt clusters were prepared by glycol/water reduction method and characterized with transmission electron microscopy (TEM), X-ray diffraction (XRD) and absorption spectra. TEM and XRD analysis show that the Cu/Pt clusters with different molar ratio have fcc structure with particle size of about 4 nm, while the lattice parameters in these clusters reduce with increasing Cu concentration. From the X-ray absorption near edge structure (XANES) at Cu-K edge and Pt-L{sub 2,3} edge, we demonstrate that the d-electronic states of Cu and Pt are affected by the local environment as a function of Cu/Pt molar ratio. With increasing Cu concentration, Pt loses a fraction of 5d electrons and the hybridization between p- and d-states at Cu sites is enhanced.

  19. Wavelength dispersive X-ray absorption fine structure imaging by parametric X-ray radiation

    International Nuclear Information System (INIS)

    Inagaki, Manabu; Sakai, Takeshi; Sato, Isamu; Hayakawa, Yasushi; Nogami, Kyoko; Tanaka, Toshinari; Hayakawa, Ken; Nakao, Keisuke

    2008-01-01

    The parametric X-ray radiation (PXR) generator system at Laboratory for Electron Beam Research and Application (LEBRA) in Nihon University is a monochromatic and coherent X-ray source with horizontal wavelength dispersion. The energy definition of the X-rays, which depends on the horizontal size of the incident electron beam on the generator target crystal, has been investigated experimentally by measuring the X-ray absorption near edge structure (XANES) spectra on Cu and CuO associated with conventional X-ray absorption imaging technique. The result demonstrated the controllability of the spectrum resolution of XANES by adjusting of the horizontal electron beam size on the target crystal. The XANES spectra were obtained with energy resolution of several eV at the narrowest case, which is in qualitative agreement with the energy definition of the PXR X-rays evaluated from geometrical consideration. The result also suggested that the wavelength dispersive X-ray absorption fine structure measurement associated with imaging technique is one of the promising applications of PXR. (author)

  20. Local hydrated structure of an Fe2+/Fe3+ aqueous solution: an investigation using a combination of molecular dynamics and X-ray absorption fine structure methods

    International Nuclear Information System (INIS)

    Ye Qing; Zhou Jing; Zhao Haifeng; Chen Xing; Chu Wangsheng; Zheng Xusheng; Marcelli, Augusto; Wu Ziyu

    2013-01-01

    The hydrated shell of both Fe 2+ and Fe 3+ aqueous solutions are investigated by using the molecular dynamics (MD) and X-ray absorption structure (XAS) methods. The MD simulations show that the first hydrated shells of both Fe 2+ and Fe 3+ are characterized by a regular octahedron with an Fe-O distance of 2.08Å for Fe 2+ and 1.96Å for Fe 3+ , and rule out the occurrence of a Jahn-Teller distortion in the hydrated shell of an Fe 2+ aqueous solution. The corresponding X-ray absorption near edge fine structure (XANES) calculation successfully reproduces all features in the XANES spectra in Fe 2+ and Fe 3+ aqueous solution. A feature that is located at energy 1 eV higher than the white line (WL) in an Fe 3+ aqueous solution may be assigned to the contribution of the charge transfer. (authors)

  1. X-ray absorption spectroscopy of single-crystalline (VO)2P2O7: Electronic structure and possible exchange paths

    International Nuclear Information System (INIS)

    Gerhold, S.; Nu''cker, N.; Kuntscher, C. A.; Schuppler, S.; Stadler, S.; Idzerda, Y. U.; Prokofiev, A. V.; Bu''llesfeld, F.; Assmus, W.

    2001-01-01

    Using polarization-dependent V2p and O1s near-edge x-ray absorption spectroscopy, we studied the unoccupied electronic structure of single-crystalline (VO) 2 P 2 O 7 . It is highly anisotropic, and shows similarities to vanadium oxides like VO 2 and V 2 O 5 at the V2p edge and at the O1s threshold. The contributions from V-O and P-O orbitals could be identified. The results rule out the spin ladder model for the magnetic behavior of (VO) 2 P 2 O 7 , but are consistent with the alternating chain scenario

  2. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    using near-edge X-ray absorption fine structure (NEXAFS) technique at titanium L2,3 edge in total electron yield .... the contribution of titanium L2,3 levels to the absorption co- ... all absorption coefficient of a sample is related to the atomic.

  3. Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)3(bpy)] Interpreted by DFT and TDDFT Calculations

    Czech Academy of Sciences Publication Activity Database

    Záliš, Stanislav; Milne, C. J.; Nahhas, A. E.; Blanco-Rodríguez, A. M.; van der Veen, R. M.; Vlček, Antonín

    2013-01-01

    Roč. 52, č. 10 (2013), s. 5775-5785 ISSN 0020-1669 R&D Projects: GA MŠk LD11086 Institutional support: RVO:61388955 Keywords : carbonyl-bipyridine complexes * density functional theory * order regular approximation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.794, year: 2013

  4. Desorption, dissociation and orientation of oxygen admolecules on a reconstructed platinum(110)(1x2) surface studied by thermal desorption and near-edge X-ray-absorption fine-structure

    International Nuclear Information System (INIS)

    Ohno, Yuichi; Matsushima, Tatsuo; Tanaka, Shin-ichiro; Kamada, Masao

    1993-01-01

    The desorption, dissociation and orientation of oxygen admolecules on a reconstructed Pt(110)(1x2) were studied by means of TDS combined with isotope tracer, NEXAFS, and angle-resolved TDS. The admolecules below half a monolayer lie on the bottom of the trough, being oriented along it. The molecules adsorbed additionally are lying on declining terraces. The desorption flux of the former species shows a simple cosine distribution, suggesting that the molecule is not localized on the bottom in the desorption event. (author)

  5. Electronic structure of Pt-Co cathode catalysts in membrane electrolyte assembly observed by X-ray absorption fine structure spectroscopy with different probing depth

    International Nuclear Information System (INIS)

    Kobayashi, M.; Hidai, S.; Niwa, H.; Harada, Y.; Oshima, M.; Ofuchi, H.; Nakamori, Y.; Aoki, T.

    2010-01-01

    Electronic structures of Pt-Co cathode and Pt-Ru anode catalysts in membrane electrolyte assemblies (MEAs) for polymer electrolyte fuel cell have been investigated using X-ray absorption near edge structure (XANES) spectroscopy, and the changes of electronic structures accompanied with degradation have been observed by comparison between spectra obtained by fluorescence-yield (FY) and conversion-electron-yield (CEY) methods, probing depths of which are several hundreds μm and ∼100 nm, respectively. The Co K XANES spectra of the as-fabricated MEA show that the Co atoms in the cathode are metallic and oxidized Co ions exist at the interface between the cathode and electrolyte. The spectra of the long-time operated MEA suggest that the oxidation of Co makes progress with degradation of the cathode catalysts. In contrast to the Co K XANES spectra, the line shape of the Ru K XANES spectra is unchanged even after the long-time operation.

  6. Crown structure, radiation absorption, photosynthesis and transpiration

    OpenAIRE

    Wang, Yingping

    1988-01-01

    A complex simulation model, MAESTRO, has been developed and validated against field measurements in plantation in both Scotland and Australia. It has been shown that MAESTRO can reasonably predict the daily course of PAR (photosynetically active radiation) transmittance at points below the canopies of radiata pine and Sitka spruce plantations. 1. Four structural properties of the Sitka spruce tree crown have been identified and evaluation in relation to PAR absorption, photosynthesis and ...

  7. Multiple scattering approach to X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Benfatto, M.; Wu Ziyu

    2003-01-01

    In this paper authors 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. Authors 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

  8. X-ray absorption near-edge spectroscopy of plutonium solid species

    International Nuclear Information System (INIS)

    Kropf, A. J.

    1998-01-01

    We present XANES at the L III edge for four plutonium solid phases: Pu(III)F 3 , Pu(IV)O 2 , NaPu(V)O 2 CO 3 , and Ba 3 Pu(VI)O 6 . These correspond to the four important oxidation states in the process chemistry and environmental chemistry of plutonium. By a fitting method that uses an arc tangent function and gaussian curves, it was possible to reproducibly determine the edge energy and distinguish among the four oxidation states. These data demonstrate a 1.85 ± 0.20 eV shift per oxidation state

  9. Electronic structure of titania aerogels: Soft x-ray absorption study

    International Nuclear Information System (INIS)

    Kucheyev, S.O.; Van Buuren, T.V.; Baumann, T.F.; Satcher, J.H.; Willey, T.M.; Muelenberg, R.W.; Felter, T.E.; Poco, J.E.; Gammon, S.A.; Terminello, L.J.

    2004-01-01

    Full text: Titania aerogels - a somewhat extreme form of nanoporous TiO 2 - are open-cell solid foams derived from highly crosslinked gels by drying them under supercritical conditions. In this presentation, the unoccupied electronic states of TiO 2 aerogels are studied by soft x-ray absorption near-edge structure (XANES) spectroscopy. High-resolution O K-edge and Ti L 2,3 -edge XANES spectra of aerogels are compared with those of rutile, anatase, and unrelaxed amorphous phases of full- density TiO 2 . Results show that all the main spectroscopic features of aerogels, reflecting the element-specific partial density of empty electronic states and correlation effects, can be attributed to the absence of long-range order in stoichiometric amorphous TiO 2 . Based on these results, we discuss the effects of short- and long-range order on the electronic structure of TiO 2 . This work was performed under the auspices of the U.S. Department of Energy by the University of California, Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48

  10. Structural slow light can enhance Beer-Lambert absorption

    OpenAIRE

    Dicaire Isabelle; Chin Sanghoon; Thévenaz Luc

    2011-01-01

    We experimentally demonstrate that structural slow light can enhance Beer-Lambert absorption. A 4-fold reduction of the group velocity induced by mere cavity effects has caused an increase of molecular absorption by 130%.

  11. Structural study of thin films prepared from tungstate glass matrix by Raman and X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Montanari, Bianca; Barbosa, Anne J.; Ribeiro, Sidney J.L.; Messaddeq, Younes [Departamento de Quimica Geral e Inorganica, Instituto de Quimica, UNESP, CP 355, CEP 14800-900 Araraquara, SP (Brazil); Poirier, Gael [Departamento de Ciencias Exatas, UNIFAL-MG, CEP 37130-000 Alfenas, MG (Brazil)], E-mail: gael@unifal-mg.edu.br; Li, Maximo S. [Instituto de Fisica, USP, CP 369, CEP 13560-970 Sao Carlos, SP (Brazil)

    2008-06-30

    Thin films were prepared using glass precursors obtained in the ternary system NaPO{sub 3}-BaF{sub 2}-WO{sub 3} and the binary system NaPO{sub 3}-WO{sub 3} with high concentrations of WO{sub 3} (above 40% molar). Vitreous samples have been used as a target to prepare thin films. Such films were deposited using the electron beam evaporation method onto soda-lime glass substrates. Several structural characterizations were performed by Raman spectroscopy and X-ray Absorption Near Edge Spectroscopy (XANES) at the tungsten L{sub I} and L{sub III} absorption edges. XANES investigations showed that tungsten atoms are only sixfold coordinated (octahedral WO{sub 6}) and that these films are free of tungstate tetrahedral units (WO{sub 4}). In addition, Raman spectroscopy allowed identifying a break in the linear phosphate chains as the amount of WO{sub 3} increases and the formation of P-O-W bonds in the films network indicating the intermediary behavior of WO{sub 6} octahedra in the film network. Based on XANES data, we suggested a new attribution of several Raman absorption bands which allowed identifying the presence of W-O{sup -} and W=O terminal bonds and a progressive apparition of W-O-W bridging bonds for the most WO{sub 3} concentrated samples (above 40% molar) attributed to the formation of WO{sub 6} clusters.

  12. 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...... process. The structural relaxation is taken into account using Narayanaswamy’s model. The motiva-tion for this work is to study the effect of the reduction of the hole and edge minimum distances, which are defined according to EN 12150-1. It is the objective of the paper to demonstrate and elucidate...... 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...

  13. Electronic structure study of Co doped CeO2 nanoparticles using X-ray absorption fine structure spectroscopy

    International Nuclear Information System (INIS)

    Kumar, Shalendra; Gautam, Sanjeev; Song, T.K.; Chae, Keun Hwa; Jang, K.W.; Kim, S.S.

    2014-01-01

    Highlights: • The electronic structural of Co–CeO 2 nanoparticles is investigated using XAFS. • Ce M 5,4 , Ce L 3 and O K edge NEXAFS reveal that the Ce-ions are in +4 valence state. • The NEXAFS spectrum performed at Co L3,2-edge confirms Co-ion in 2+ state. • The EXAFS analysis also show that Co ions are occupying Ce position in doped CeO 2 . • The distances between Ce–O and Ce–Ce/Co in all shells decreases with Co doping. - Abstract: We investigated the electronic structure of well characterized Co doped CeO 2 nanoparticles using X-ray absorption fine structure (XAFS) spectroscopy. Near edge X-ray absorption fine structure (NEXAFS) spectra at Ce M 5,4 , Ce L 3 and O K-edge conclude that the Ce-ions are in +4 valence state in pure as well as in Co doped CeO 2 nanoparticles. The local structure around Ce-atom in Co doped CeO 2 nanoparticles was also determined using extended X-ray absorption fine structure (EXAFS) spectroscopy at Ce L 3 edge. The EXAFS analysis suggest that the inter-atomic distance of Ce–O, Ce–Ce/Co decreases with Co doping, which indicate a contraction of the lattice. The decease in Ce–O distance also reflect that there is a formation of oxygen vacancies in CeO 2 matrix. The Debye–Waller factor also shows the consistent behaviour for all the coordination shells. The atomic multiplet calculations for Co L 3,2 -edge was performed to determine the valence state, symmetry and field splitting, which reflect that Co-ions are in 2+ state and substituted at Ce-site with crystal field splitting of 10Dq=-0.57eV. The XAFS measurements reveal that the Co-ions occupy the Ce position in the CeO 2 host matrix and create a oxygen vacancy

  14. The crack energy absorptive capacity of composites with fractal structure

    International Nuclear Information System (INIS)

    Lung, C.W.

    1990-11-01

    This paper discusses the energy absorptive capacity of composites with fibers of fractal structures. It is found that this kind of structure may increase the absorption energy during the crack propagation and hence the fracture toughness of composites. (author). 10 refs, 6 figs, 2 tabs

  15. [INVITED] Coherent perfect absorption of electromagnetic wave in subwavelength structures

    Science.gov (United States)

    Yan, Chao; Pu, Mingbo; Luo, Jun; Huang, Yijia; Li, Xiong; Ma, Xiaoliang; Luo, Xiangang

    2018-05-01

    Electromagnetic (EM) absorption is a common process by which the EM energy is transformed into other kinds of energy in the absorber, for example heat. Perfect absorption of EM with structures at subwavelength scale is important for many practical applications, such as stealth technology, thermal control and sensing. Coherent perfect absorption arises from the interplay of interference and absorption, which can be interpreted as a time-reversed process of lasing or EM emitting. It provides a promising way for complete absorption in both nanophotonics and electromagnetics. In this review, we discuss basic principles and properties of a coherent perfect absorber (CPA). Various subwavelength structures including thin films, metamaterials and waveguide-based structures to realize CPAs are compared. We also discuss the potential applications of CPAs.

  16. X-ray absorption fine structure spectroscopic determination of plutonium speciation at the Rocky Flats Environmental Technology Site

    International Nuclear Information System (INIS)

    Lezama-pacheco, Juan S.; Conradson, Steven D.; Clark, David L.

    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 2+x -type speciation. Two were ambiguous, possibly indicating that Pu that was originally present in a different form was transforming into PuO 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 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.

  17. Monopeptide versus Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine via X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Uejio, Janel S.; Schwartz, Craig P.; Duffin, Andrew M.; England, Alice; Prendergast, David; Saykally, Richard J.

    2009-11-19

    Despite the obvious significance, the aqueous interactions of peptides remain incompletely understood. Their synthetic analogues called peptoids (poly-N-substituted glycines), have recently emerged as a promising biomimetic material, particularly due to their robust secondary structure and resistance to denaturation. We describe comparative near-edge x-ray absorption fine structure (NEXAFS) spectroscopy studies of aqueous sarcosine, the simplest peptoid, and alanine, its peptide isomer, interpreted by density functional theory calculations. The sarcosine nitrogen K-edge spectrum is blue-shifted with respect to that of alanine, in agreement with our calculations; we conclude that this shift results primarily from the methyl group substitution on the nitrogen of sarcosine. Our calculations indicate that the nitrogen K-edge spectrum of alanine differs significantly between dehydrated and hydrated scenarios, while that of the sarcosine zwitterion is less affected by hydration. In contrast, the computed sarcosine spectrum is greatly impacted by conformational variations, while the alanine spectrum is not. This relates to a predicted solvent dependence for alanine, as compared to sarcosine. Additionally, we show the theoretical nitrogen K-edge spectra to be sensitive to the degree of hydration, indicating that experimental X-ray spectroscopy may be able to distinguish between bulk and partial hydration, such as found in confined environments near proteins and in reverse micelles.

  18. Local Structure of Mn in (La1-xHox)2/3Ca1/3MnO3 Studied by X-ray Absorption Fine Structure

    International Nuclear Information System (INIS)

    Pietnoczka, A.; Bacewicz, R.; Antonowicz, J.; Zalewski, W.; Pekala, M.; Drozd, V.; Fagnard, J.F.; Vanderbemden, P.

    2010-01-01

    Results of X-ray absorption fine structure measurements in manganites (La 1-x Ho x ) 2/3 Ca 1/3 MnO 3 with 0.15 3 is doped with a divalent element such as Ca 2+ , substituting for La 3+ , holes are induced in the filled Mn d orbitals. This leads to a strong ferromagnetic coupling between Mn sites. Ca ions in La 1-x Ca x MnO 3 introduce a distortion of the crystal lattice and mixed valence Mn ions (Mn 3+ and Mn 4+ ). On the other hand, in manganites (La 1-x Ho x ) 2/3 Ca 1/3 MnO 3 the substitution of La for Ho causes a lattice distortion and induces a disorder, which reduces a magnetic interaction. The ferromagnetic transition temperature and conductivity decrease very quickly with increasing x. The magnetic and transport properties of compounds depend on the local atomic structure around Mn ions. The information on the bond lengths and Debye-Waller factor are obtained from the extended X-ray absorption fine structure (EXAFS) data analysis. The charge state of Mn is determined from the position of the absorption edge in X-ray absorption near edge structure (XANES) data. XAFS results are in good agreement with magnetic characteristics of the studied materials. (authors)

  19. A structural study of bone changes in knee osteoarthritis by synchrotron-based X-ray fluorescence and X-ray absorption spectroscopy techniques

    Science.gov (United States)

    Sindhupakorn, Bura; Thienpratharn, Suwittaya; Kidkhunthod, Pinit

    2017-10-01

    Osteoarthritis (OA) is characterized by degeneration of articular cartilage and thickening of subchondral bone. The present study investigated the changing of biochemical components of cartilage and bone compared between normal and OA people. Using Synchrotron-based X-ray fluorescence (SR-XRF) and X-ray absorption spectroscopy (XAS) techniquesincluding X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) were employed for the bone changes in kneeosteoarthritisstudies. The bone samples were collected from various osteoarthritis patients with both male and female in the ages range between 20 and 74 years old. SR-XRF results excited at 4240 eV for Ca elements show a majority three main groups, based on their XRF intensities, 20-36 years, 40-60 years and over 70 years, respectively. By employing XAS techniques, XANES features can be used to clearly explain in term of electronic transitions occurring in bone samples which are affected from osteoarthritis symptoms. Moreover, a structural change around Ca ions in bone samples is obviously obtained by EXAFS results indicating an increase of Ca-amorphous phase when the ages increase.

  20. X-ray Absorption Study of Graphene Oxide and Transition Metal Oxide Nanocomposites

    OpenAIRE

    Gandhiraman, Ram P.; Nordlund, Dennis; Javier, Cristina; Koehne, Jessica E.; Chen, Bin; Meyyappan, M.

    2014-01-01

    The surface properties of the electrode materials play a crucial role in determining the performance and efficiency of energy storage devices. Graphene oxide and nanostructures of 3d transition metal oxides were synthesized for construction of electrodes in supercapacitors, and the electronic structure and oxidation states were probed using near-edge X-ray absorption fine structure. Understanding the chemistry of graphene oxide would provide valuable insight into its reactivity and properties...

  1. 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

  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...... 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...... it is important to compare the absorption performance of plasmonic devices with similarly structured dielectric devices in order to find the best possible solution....

  3. Syntheses and absorption-structure relationships of some new ...

    Indian Academy of Sciences (India)

    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 ...

  4. 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.

  5. 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 ...

  6. 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.

  7. X-ray diffraction and X-ray K absorption near edge studies of copper (II) complexes with amino acids

    Science.gov (United States)

    Sharma, P. K.; Mishra, Ashutosh; Malviya, Varsha; Kame, Rashmi; Malviya, P. K.

    2017-05-01

    Synthesis of copper (II) complexes [CuL1L2X].nH2O, where n=1, 2,3 (X=Cl,Br,NO3) (L1is 2,2’-bipyridine and L2 is L-tyrosine) by the chemical root method. The XRD data for the samples have been recorded. EXAFS spectra have also been recorded at the K-edge of Cu using the dispersive beam line BL-8 at 2.5 Gev Indus-2 Synchrotron radiation source at RRCAT, Indore, India. XRD and EXAFS data have been analysed using the computer software. X-ray diffraction studies of all complexes indicate their crystalline nature. Lattice parameter, bond length, particle size have been determined from XRD data.

  8. Characterizing the Solvated Structure of Photoexcited [Os(terpy2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations

    Directory of Open Access Journals (Sweden)

    Xiaoyi Zhang

    2016-02-01

    Full Text Available Characterizing the geometric and electronic structures of individual photoexcited dye molecules in solution is an important step towards understanding the interfacial properties of photo-active electrodes. The broad family of “red sensitizers” based on osmium(II polypyridyl compounds often 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(terpy2]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 that contribute to the optical spectrum (with TD-DFT and the near-edge region of the X-ray spectra.

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

    International Nuclear Information System (INIS)

    Müller, Matthias; Choudhury, Soumyadip; Gruber, Katharina; Cruz, Valene B.; Fuchsbichler, Bernd; Jacob, Timo; Koller, Stefan; Stamm, Manfred; Ionov, Leonid; Beckhoff, Burkhard

    2014-01-01

    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 3 N 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 may

  10. Structural evaluation of reduced graphene oxide in graphene oxide during ion irradiation: X-ray absorption spectroscopy and in-situ sheet resistance studies

    Science.gov (United States)

    Saravanan, K.; Jayalakshmi, G.; Suresh, K.; Sundaravel, B.; Panigrahi, B. K.; Phase, D. M.

    2018-03-01

    We report the structural evolution of reduced graphene oxide (rGO) in graphene oxide (GO) flakes during 1 MeV Si+ ion irradiation. In-situ electrical resistivity measurements facilitate monitoring the sheet resistance with the increase in the fluence. The electrical sheet resistance of the GO flake shows the exponential decay behaviour with the increasing ion fluence. Raman spectra of the GO flake reveal the increase in the ID/IG ratio, indicating restoration of the sp2 network upon irradiation. The C/O ratio estimated from resonant Rutherford backscattering spectrometry analysis directly evidenced the reduction of oxygen moieties upon irradiation. C K-edge X-ray absorption near edge structure spectra reveal the restoration of C=C sp2-hybridized carbon atoms and the removal of oxygen-containing functional groups in the GO flake. STM data reveal the higher conductance in the rGO regime in comparison with the regime, where the oxygen functional groups are present. The experimental investigation demonstrates that the ion irradiation can be employed for efficient reduction of GO with tunable electrical and structural properties.

  11. 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.

  12. Astrophysical extended X-ray absorption fine-structure analysis

    International Nuclear Information System (INIS)

    Woo, J.W.; Forrey, R.C.; Cho, K.; Department of Physics and Division of Applied Sciences, Harvard University)

    1997-01-01

    We present an astrophysical extended X-ray absorption fine-structure (EXAFS) analysis (AEA) tool. The AEA tool is designed to generate a numerical model of the modification to the X-ray absorption coefficient due to the EXAFS phenomenon. We have constructed a complete database (elements up to the atomic number 92) of EXAFS parameters: central atom phase shift (2δ 1 ), backscattering phase shift (φ b ), and backscattering amplitude (F). Using the EXAFS parameter data base, the AEA tool can generate a numerical model of any compound when the atomic numbers of neighboring atoms and their distances to the central X-ray-absorbing atom are given. copyright 1997 The American Astronomical Society

  13. 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.

  14. Photo-Darkening Kinetics and Structural Anisotropic Modifications in the Chalcogenide Glass Arsenic Trisulfide: a Study of Kinetic X-Ray Absorption Spectroscopy

    Science.gov (United States)

    Lee, Jay Min

    1990-08-01

    The purpose of the study is to investigate the mechanisms involved with photo-induced atomic structural modifications in the chalcogenide glass As_2 S_3. This glass exhibits the reversible effects of photo-darkening followed by thermal bleaching. We observed the time behavior of photo-induced properties under the influence of linearly polarized band -gap light. In a macroscopic optical investigation, we monitor optical changes in the photo-darkening process, and in a local structural probe we study kinetic (or time -resolved dispersive) x-ray absorption spectroscopy. Our observations center on kinetic phenomena and structural modifications induced by polarized excitation of lone-pair orbitals in the chalcogenide glass. Experimental results include the following observations: (i) The polarity of the optically induced anisotropy is critically dependent on the intensity and the polarization of the band-gap irradiation beam. (ii) The near edge peak height in x-ray absorption spectra shows subtle but sensitive change during the photo-darkening process. (iii) Photon intensity dependent dichroic kinetics reflect a connection between the optically probed macroscopic property and the x-ray probed local anisotropic structure. Analysis of the x-ray absorption results includes a computer simulation of the polarized absorption spectra. These results suggest that specific structural units tend to orient themselves with respect to the photon polarization. A substantial part of the analysis involves a major effort in dealing with the x-ray kinetic data manipulation and the experimental difficulties caused by a synchrotron instability problem. Based on our observations, we propose a possible mechanism for the observed photo-structural modifications. Through a model of computer relaxed photo-darkening kinetics, we support the notion that a twisting of a specific intermediate range order structure is responsible for local directional variations and global network distortions. In the

  15. 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.

  16. Energy Absorption Capacity in Natural Fiber Reinforcement Composites Structures

    Directory of Open Access Journals (Sweden)

    Elías López-Alba

    2018-03-01

    Full Text Available The study of natural fiber reinforcement composite structures has focused the attention of the automobile industry due to the new regulation in relation to the recyclability and the reusability of the materials preserving and/or improving the mechanical characteristics. The influence of different parameters on the material behavior of natural fiber reinforced plastic structures has been investigated, showing the potential for transport application in energy absorbing structures. Two different woven fabrics (twill and hopsack made of flax fibers as well as a non-woven mat made of a mixture of hemp and kenaf fibers were employed as reinforcing materials. These reinforcing textiles were impregnated with both HD-PE (high-density polyethylen and PLA (polylactic acid matrix, using a continuous compression molding press. The impregnated semi-finished laminates (so-called organic sheets were thermoformed in a second step to half-tubes that were assembled through vibration-welding process to cylindric crash absorbers. The specimens were loaded by compression to determine the specific energy absorption capacity. Quasi-static test results were compared to dynamic test data obtained on a catapult arrangement. The differences on the specific energies absorption (SEA as a function of different parameters, such as the wall thickness, the weave material type, the reinforced textiles, and the matrix used, depending on the velocity rate application were quantified. In the case of quasi-static analysis it is observed a 20% increment in the SEA value when wove Hopsack fabric reinforcement is employed. No velocity rate influence from the material was observed on the SEA evaluation at higher speeds used to perform the experiments. The influence of the weave configuration (Hopsack seems to be more stable against buckling effects at low loading rates with 10% higher SEA values. An increase of SEA level of up to 72% for PLA matrix was observed when compared with HD

  17. 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

    We theoretically study the effect of THz radiation on the linear optical absorption spectra of semiconductor structures. A general theoretical framework, based on nonequilibrium Green functions, is formulated and applied to the calculation of linear optical absorption spectrum for several...

  18. Origins of extreme broadening mechanisms in near-edge x-ray spectra of nitrogen compounds

    Science.gov (United States)

    Vinson, John; Jach, Terrence; Elam, W. T.; Denlinger, J. D.

    2014-11-01

    We demonstrate the observation of many-body lifetime effects in valence-band x-ray emission. A comparison of the N K α emission of crystalline ammonium nitrate to molecular-orbital calculations revealed an unexpected, extreme broadening of the NO σ recombination—so extensively as to virtually disappear. GW calculations establish that this disappearance is due to a large imaginary component of the self-energy associated with the NO σ orbitals. Building upon density-functional theory, we have calculated radiative transitions from the nitrogen 1 s level of ammonium nitrate and ammonium chloride using a Bethe-Salpeter method to include electron-hole interactions. The absorption and emission spectra of both crystals evince large, orbital-dependent sensitivity to molecular dynamics. We demonstrate that many-body effects as well as thermal and zero-point motion are vital for understanding observed spectra. A computational approach using average atomic positions and uniform broadening to account for lifetime and phonon effects is unsatisfactory.

  19. One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

    DEFF Research Database (Denmark)

    Hršak, Dalibor; Nørby, Morten Steen; Coriani, Sonia

    2018-01-01

    We present a formulation of the polarizable density embedding (PDE) method in combination with the complex polarization propagator (CPP) method for the calculation of absorption spectra of molecules in solutions. The method is particularly useful for the calculation of near-edge X-ray absorption...... fine structure (NEXAFS) spectra. We compare the performance of PDE-CPP with the previously formulated polarizable embedding (PE)-CPP model for the calculation of the NEXAFS spectra of adenine, formamide, glycine, and adenosine triphosphate (ATP) in water at the carbon and nitrogen K-edges, as well...

  20. Substitution behavior of x(Na0.5K0.5)NbO3-(1 − x)BaTiO3 ceramics for multilayer ceramic capacitors by a near edge x-ray absorption fine structure analysis

    International Nuclear Information System (INIS)

    Ha, Jooyeon; Ryu, Jiseung; Lee, Heesoo

    2014-01-01

    The doping effect of (Na 0.5 K 0.5 )NbO 3 (NKN) as alternatives for rare-earth elements on the electrical properties of BaTiO 3 has been investigated, in terms of their substitution behavior. The dielectric constant of a specimen with x = 0.05 was about 79% higher than that of pure BaTiO 3 , and the temperature coefficient of capacitance was satisfied by the X7R specification. The specimen with x = 0.05 showed the lowest tetragonality among the four compositions and had a fine grain size of 5+ ion for Ti-sites. Therefore, the simultaneous substitution of Na + /K + and Nb 5+ ions into BaTiO 3 can improve dielectric properties, based on the charge-transfer process.

  1. Experimental broadband absorption enhancement in silicon nanohole structures with optimized complex unit cells.

    Science.gov (United States)

    Lin, Chenxi; Martínez, Luis Javier; Povinelli, Michelle L

    2013-09-09

    We design silicon membranes with nanohole structures with optimized complex unit cells that maximize broadband absorption. We fabricate the optimized design and measure the optical absorption. We demonstrate an experimental broadband absorption about 3.5 times higher than an equally-thick thin film.

  2. Structural studies using X-ray absorption and scattering techniques

    International Nuclear Information System (INIS)

    Ericson, Agneta.

    1989-01-01

    The thesis presents extended X-ray absorption fine structure, EXAFS, and large angle X-ray scattering, LAXS, techniques; instrumentation, data collection and reduction, and applications. These techniques have been used to determine the structures of magnesium halides and organomagnesium halides in diethyl ether and tetrahydrofuran solution. The iodides were used for the LAXS measurements and Br K edge EXAFS data were collected for the corresponding bromides. Two different complexes are present in the diethyl ether solution of magnesium iodide; a polymeric chain-type structure where magnesium is tetrahedrally coordinated, as well as dimeric complex with octahedrally coordinated magnesium. Solvated MgI + is the dominating species in tetrahydrofuran solution. The organomagnesium halides are present in diethyl ether solution as both solvated monomeric and dimeric complexes. Magnesium coordinates a halide ion, an alkyl or aryl group and four solvent molecules octahedrally in the monomeric complex. In the dimeric complex magnesium is octahedrally coordinated by two bridging halide ions, an alkyl or aryl group and three solvent molecules. The distribution of monomeric and dimeric complexes in various solutions are given by a dimerisation constant, K dl . The results indicate that the Schlenk equilibrium is present in these solutions, however, in an extended form. In diethyl ether solution, where MgX 2 does not dissociate, no MgX 2 complex and thereby no Schlenk equilibrium has been observed. In tetrahydrofuran solution MgI 2 has dissociated into mainly MgI + and I - . This indicates that the concentration of MgI 2 is low and that the Schlenk equilibrium should be expanded even further to include the dissociation equilibrium of the magnesium halide. In the thesis Fe K edge EXAFS data collected for the semireduced form of protein A of methane monooxygenase from Methylococcus capsulatus, are also presented. (139 refs.)

  3. Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters using Density Functional Theory

    Science.gov (United States)

    2017-05-05

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--17-9724 Equilibrium Structures and Absorption Spectra for SixOy Molecular Clusters...TELEPHONE NUMBER (include area code) b. ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Equilibrium Structures and Absorption...and electronic excited-state absorption spectra for eqilibrium structures of SixOy molecular clusters using density function theory (DFT) and time

  4. Study and Optimization of Helicopter Subfloor Energy Absorption Structure with Foldcore Sandwich Structures

    Science.gov (United States)

    HuaZhi, Zhou; ZhiJin, Wang

    2017-11-01

    The intersection element is an important part of the helicopter subfloor structure. In order to improve the crashworthiness properties, the floor and the skin of the intersection element are replaced with foldcore sandwich structures. Foldcore is a kind of high-energy absorption structure. Compared with original structure, the new intersection element shows better buffering capacity and energy-absorption capacity. To reduce structure’s mass while maintaining the crashworthiness requirements satisfied, optimization of the intersection element geometric parameters is conducted. An optimization method using NSGA-II and Anisotropic Kriging is used. A significant CPU time saving can be obtained by replacing numerical model with Anisotropic Kriging surrogate model. The operation allows 17.15% reduce of the intersection element mass.

  5. Omnidirectional light absorption of disordered nano-hole structure inspired from Papilio ulysses.

    Science.gov (United States)

    Wang, Wanlin; Zhang, Wang; Fang, Xiaotian; Huang, Yiqiao; Liu, Qinglei; Bai, Mingwen; Zhang, Di

    2014-07-15

    Butterflies routinely produce nanostructured surfaces with useful properties. Here, we report a disordered nano-hole structure with ridges inspired by Papilio ulysses that produce omnidirectional light absorption compared with the common ordered structure. The result shows that the omnidirectional light absorption is affected by polarization, the incident angle, and the wavelength. Using the finite-difference time-domain (FDTD) method, the stable omnidirectional light absorption is achieved in the structure inspired from the Papilio ulysses over a wide incident angle range and with various wavelengths. This explains some of the mysteries of the structure of the Papilio ulysses butterfly. These conclusions can guide the design of omnidirectional absorption materials.

  6. Utilization of synchrotron radiation in analytical chemistry. Soft X-ray emission and absorption spectroscopy

    International Nuclear Information System (INIS)

    Muramatsu, Yasuji

    2015-01-01

    Synchrotron soft X-ray spectroscopy includes three major types of spectroscopy such as X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES), and X-ray photoelectron spectroscopy (XPS). This paper takes up XAS and XES of soft X-rays, and briefly describes the principle. XAS is roughly classified into XANES (X-ray absorption near-edge structure) and EXAFS (extended X-ray absorption fine structure), and XANES is mainly used in the analysis based on XAS of soft X-rays. As the examples of the latest soft X-ray analyses, the following are introduced: (1) bandgap of boron implantation diamond and the local structure of boron, (2) catalytic sites in solid fuel cell carbon electrode, and (3) soft X-ray analysis under atmospheric pressure. (A.O.)

  7. Characterization of the electronic structure of C50Cl10 by means of soft x-ray spectroscopies

    International Nuclear Information System (INIS)

    Brena, Barbara; Luo Yi

    2005-01-01

    The electronic structure of the last synthesized fullerene molecule, the C 50 Cl 10 , has been characterized by theoretical simulation of x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and near-edge x-ray-absorption fine structure. All the calculations were performed at the gradient-corrected and hybrid density-functional theory levels. The combination of these techniques provides detailed information about the valence band and the unoccupied molecular orbitals, as well as about the carbon core orbitals

  8. X-ray absorption spectroscopy and high-energy XRD study of the local environment of copper in antibacterial copper-releasing degradable phosphate glasses

    OpenAIRE

    Pickup, David M.; Ahmed, Ifty; Fitzgerald, Victoria; Moss, Rob M.; Wetherall, Karen; Knowles, Jonathan C.; Smith, Mark E.; Newport, Robert J.

    2006-01-01

    Phosphate-based glasses of the general formula Na2O-CaO-P2O5 are degradable in an aqueous environment, and therefore can act as antibacterial materials through the inclusion of ions such as copper. In this study, CuO and Cu2O were added to Na2O-CaO-P2O5 glasses (1-20 mol% Cu) and X-ray absorption spectroscopy (XAS) and high-energy X-ray diffraction (HEXRD) used to probe the local environment of the copper ions. Copper K-edge X-ray absorption near-edge structure (XANES) spectra confirm the oxi...

  9. Broadening microwave absorption via a multi-domain structure

    Directory of Open Access Journals (Sweden)

    Zhengwang Liu

    2017-04-01

    Full Text Available Materials with a high saturation magnetization have gained increasing attention in the field of microwave absorption; therefore, the magnetization value depends on the magnetic configuration inside them. However, the broad-band absorption in the range of microwave frequency (2-18 GHz is a great challenge. Herein, the three-dimensional (3D Fe/C hollow microspheres are constructed by iron nanocrystals permeating inside carbon matrix with a saturation magnetization of 340 emu/g, which is 1.55 times as that of bulk Fe, unexpectedly. Electron tomography, electron holography, and Lorentz transmission electron microscopy imaging provide the powerful testimony about Fe/C interpenetration and multi-domain state constructed by vortex and stripe domains. Benefiting from the unique chemical and magnetic microstructures, the microwave minimum absorption is as strong as −55 dB and the bandwidth (<−10 dB spans 12.5 GHz ranging from 5.5 to 18 GHz. Morphology and distribution of magnetic nano-domains can be facilely regulated by a controllable reduction sintering under H2/Ar gas and an optimized temperature over 450–850 °C. The findings might shed new light on the synthesis strategies of the materials with the broad-band frequency and understanding the association between multi-domain coupling and microwave absorption performance.

  10. Predictions of the near edge transport shortfall in DIII-D L-mode plasmas using the trapped gyro-Landau-fluid model

    Energy Technology Data Exchange (ETDEWEB)

    Kinsey, J. E. [CompX, P.O. Box 2672, Del Mar, California 92014 (United States); Staebler, G. M.; Candy, J.; Petty, C. C.; Waltz, R. E. [General Atomics, P.O. Box 85608, San Diego, California 92186-5608 (United States); Rhodes, T. L. [Physics Department and PSTI, University of California, Los Angeles, California 90095 (United States)

    2015-01-15

    Previous studies of DIII-D L-mode plasmas have shown that a transport shortfall exists in that our current models of turbulent transport can significantly underestimate the energy transport in the near edge region. In this paper, the Trapped Gyro-Landau-Fluid (TGLF) drift wave transport model is used to simulate the near edge transport in a DIII-D L-mode experiment designed to explore the impact of varying the safety factor on the shortfall. We find that the shortfall systematically increases with increasing safety factor and is more pronounced for the electrons than for the ions. Within the shortfall dataset, a single high current case has been found where no transport shortfall is predicted. Reduced neutral beam injection power has been identified as the key parameter separating this discharge from other discharges exhibiting a shortfall. Further analysis shows that the energy transport in the L-mode near edge region is not stiff according to TGLF. Unlike the H-mode core region, the predicted temperature profiles are relatively more responsive to changes in auxiliary heating power. In testing the fidelity of TGLF for the near edge region, we find that a recalibration of the collision model is warranted. A recalibration improves agreement between TGLF and nonlinear gyrokinetic simulations performed using the GYRO code with electron-ion collisions. The recalibration only slightly impacts the predicted shortfall.

  11. Directional fine structure in absorption of white x rays: A tomographic interpretation

    International Nuclear Information System (INIS)

    Korecki, P.; Szymonski, M.; Tolkiehn, M.; Novikov, D. V.; Materlik, G.

    2006-01-01

    We discuss directional fine structure in absorption of white x rays for tomographic imaging of crystal structure at the atomic level. The interference between a direct x-ray beam and the secondary waves coherently scattered inside a specimen modifies the total wave field at the position of the absorbing atoms. For a white x-ray beam, the wave field variations cancel out by energy integration for all directions, except for the near forward scattering components, coinciding with the incident beam. Therefore, two-dimensional patterns of the angular-dependent fine structure in absorption of white x rays can be interpreted as real-space projections of atomic structure. In this work, we present a theory describing the directional fine structure in white x-ray absorption and a tomographic approach for crystal structure retrieval developed on its basis. The tomographic algorithm is applied to the experimental x-ray absorption data recorded for GaP crystals

  12. Structure and dynamics in liquid water from x-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Wernet, Philippe

    2009-01-01

    Oxygen K-edge x-ray absorption spectra of water are discussed. The spectra of gas-phase water, liquid water and ice illustrate the sensitivity of oxygen K-edge x-ray absorption spectroscopy to hydrogen bonding in water. Transmission mode spectra of amorphous and crystalline ice are compared to x-ray Raman spectra of ice. The good agreement consolidates the experimental spectrum of crystalline ice and represents an incentive for theoretical calculations of the oxygen K-edge absorption spectrum of crystalline ice. Time-resolved infrared-pump and x-ray absorption probe results are finally discussed in the light of this structural interpretation.

  13. X-ray Absorption Study of Graphene Oxide and Transition Metal Oxide Nanocomposites.

    Science.gov (United States)

    Gandhiraman, Ram P; Nordlund, Dennis; Javier, Cristina; Koehne, Jessica E; Chen, Bin; Meyyappan, M

    2014-08-14

    The surface properties of the electrode materials play a crucial role in determining the performance and efficiency of energy storage devices. Graphene oxide and nanostructures of 3d transition metal oxides were synthesized for construction of electrodes in supercapacitors, and the electronic structure and oxidation states were probed using near-edge X-ray absorption fine structure. Understanding the chemistry of graphene oxide would provide valuable insight into its reactivity and properties as the graphene oxide transformation to reduced-graphene oxide is a key step in the synthesis of the electrode materials. Polarized behavior of the synchrotron X-rays and the angular dependency of the near-edge X-ray absorption fine structures (NEXAFS) have been utilized to study the orientation of the σ and π bonds of the graphene oxide and graphene oxide-metal oxide nanocomposites. The core-level transitions of individual metal oxides and that of the graphene oxide nanocomposite showed that the interaction of graphene oxide with the metal oxide nanostructures has not altered the electronic structure of either of them. As the restoration of the π network is important for good electrical conductivity, the C K edge NEXAFS spectra of reduced graphene oxide nanocomposites confirms the same through increased intensity of the sp 2 -derived unoccupied states π* band. A pronounced angular dependency of the reduced sample and the formation of excitonic peaks confirmed the formation of extended conjugated network.

  14. Transport Measurements and Synchrotron-Based X-Ray Absorption Spectroscopy of Iron Silicon Germanide Grown by Molecular Beam Epitaxy

    Science.gov (United States)

    Elmarhoumi, Nader; Cottier, Ryan; Merchan, Greg; Roy, Amitava; Lohn, Chris; Geisler, Heike; Ventrice, Carl, Jr.; Golding, Terry

    2009-03-01

    Some of the iron-based metal silicide and germanide phases have been predicted to be direct band gap semiconductors. Therefore, they show promise for use as optoelectronic materials. We have used synchrotron-based x-ray absorption spectroscopy to study the structure of iron silicon germanide films grown by molecular beam epitaxy. A series of Fe(Si1-xGex)2 thin films (2000 -- 8000å) with a nominal Ge concentration of up to x = 0.04 have been grown. X-ray absorption near edge structure (XANES) and extended x-ray absorption fine structure (EXAFS) measurements have been performed on the films. The nearest neighbor co-ordination corresponding to the β-FeSi2 phase of iron silicide provides the best fit with the EXAFS data. Temperature dependent (20 coefficient was calculated. Results suggest semiconducting behavior of the films which is consistent with the EXAFS results.

  15. High-Resolution Structural Monitoring of Ionospheric Absorption Events

    Science.gov (United States)

    2013-07-01

    7 riometry. Incorporation of an outrigger site, to enable treatment of the unknown structure of the celestial background and the effects of...riometry. Incorporation of an outrigger site, to enable treatment of the unknown structure of the celestial background and the effects of confusion...event captured with this system . Note that, even at this fairly coarse resolution, there is discrete structure that changes in position and strength

  16. Structure analysis of InN film using extended X-ray absorption fine structure method

    Energy Technology Data Exchange (ETDEWEB)

    Miyajima, T.; Kobayashi, T.; Hirata, S. [Core Technology Development Center, Core Technology and Network Company, Sony Corporation, 4-14-1 Asahi-cho, Atsugi, Kanagawa 243-0014 (Japan); Kudo, Y.; Liu, K.L. [Technology Solutions Center, Sony Corporation, 4-16-1 Okata, Atsugi, Kanagawa 243-0021 (Japan); Uruga, T.; Honma, T. [Japan Synchrotron Radiation Research Institute, Mikazuki-cho, Hyogo 679-5198 (Japan); Saito, Y.; Hori, M.; Nanishi, Y. [Department of Photonics, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan)

    2002-12-01

    We investigated the local atomic structure around In atoms of MBE-grown InN which has a direct bandgap energy of 0.8 eV, using extended X-ray absorption fine structure (EXAFS) oscillation of In K-edge. The signals from the first-nearest neighbor atoms (N) and second-nearest atoms (In) from In atoms were clearly observed and the atomic bond length of In-N and In-In was estimated to be d{sub In-N}=0.215 nm and d{sub In-In}=0.353 nm, respectively. The In-N bond length of d{sub In-In}=0.353 nm was closed to the a-axis lattice constant of a=0.3536 nm, which was determined using X-ray diffraction measurements. The obtained local atomic structure agreed with the calculated ideal structure. We conclude, therefore, that the InN film with a bandgap energy of 0.8 eV has a high structural symmetry in the range of a few A around In atoms. (Abstract Copyright [2002], Wiley Periodicals, Inc.)

  17. Structure analysis of InN film using extended X-ray absorption fine structure method

    International Nuclear Information System (INIS)

    Miyajima, T.; Kobayashi, T.; Hirata, S.; Kudo, Y.; Liu, K.L.; Uruga, T.; Honma, T.; Saito, Y.; Hori, M.; Nanishi, Y.

    2002-01-01

    We investigated the local atomic structure around In atoms of MBE-grown InN which has a direct bandgap energy of 0.8 eV, using extended X-ray absorption fine structure (EXAFS) oscillation of In K-edge. The signals from the first-nearest neighbor atoms (N) and second-nearest atoms (In) from In atoms were clearly observed and the atomic bond length of In-N and In-In was estimated to be d In-N =0.215 nm and d In-In =0.353 nm, respectively. The In-N bond length of d In-In =0.353 nm was closed to the a-axis lattice constant of a=0.3536 nm, which was determined using X-ray diffraction measurements. The obtained local atomic structure agreed with the calculated ideal structure. We conclude, therefore, that the InN film with a bandgap energy of 0.8 eV has a high structural symmetry in the range of a few A around In atoms. (Abstract Copyright [2002], Wiley Periodicals, Inc.)

  18. 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...

  19. Reversible unidirectional reflection and absorption of PT-symmetry structure under electro-optical modulation

    Science.gov (United States)

    Fang, Yun-tuan; Zhang, Yi-chi; Xia, Jing

    2018-06-01

    In order to obtain tunable unidirectional device, we assumed an ideal periodic layered Parity-Time (PT) symmetry structure inserted by doped LiNbO3 (LN) interlayers. LN is a typical electro-optical material of which the refractive index depends on the external electric field. In our work, we theoretically investigate the modulation effect of the external electric field on the transmittance and reflectance of the structure through numerical method. Through selected structural parameters, the one-way enhanced reflection and high absorption (above 0.9) behaviors are found. Within a special frequency band (not a single frequency), our theoretical model performs enhanced reflection in one incidence direction and high absorption in the other direction. Furthermore, the directions of enhanced reflection and absorption can be reversed through reversing the direction of applied electric field. Such structure with reversible properties has the potential in designing new optical devices.

  20. Local structural disorder in REFeAsO oxypnictides by RE L3 edge XANES

    International Nuclear Information System (INIS)

    Xu, W; Chu, W S; Wu, Z Y; Marcelli, A; Di Gioacchino, D; Joseph, B; Iadecola, A; Bianconi, A; Saini, N L

    2010-01-01

    The REFeAsO (RE = La, Pr, Nd and Sm) system has been studied by RE L 3 x-ray absorption near edge structure (XANES) spectroscopy to explore the contribution of the REO spacers between the electronically active FeAs slabs in these materials. The XANES spectra have been simulated by full multiple scattering calculations to describe the different experimental features and their evolution with the RE size. The near edge feature just above the L 3 white line is found to be sensitive to the ordering/disordering of oxygen atoms in the REO layers. In addition, shape resonance peaks due to As and O scattering change systematically, indicating local structural changes in the FeAs slabs and the REO spacers due to RE size. The results suggest that interlayer coupling and oxygen order/disorder in the REO spacers may have an important role in the superconductivity and itinerant magnetism of the oxypnictides.

  1. 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.

  2. Extended x-ray absorption fine structure (EXAFS): a novel probe for local structure of glassy solids

    International Nuclear Information System (INIS)

    Wong, J.

    1979-01-01

    The extended x-ray absorption fine structure (EXAFS) is the oscillation in the absorption coefficient extending a few hundred eVs on the high energy side of an x-ray absorption edge. This mode of spectroscopy has recently been realized to be a powerful tool in probing the local atomic structure of all states of matter, particularly with the advent of intense synchrotron radiation. More importantly is the unique ability of EXAFS to probe the structure and dynamics around individual atomic species in a multi-atomic system. In this paper, the physical processes associated with the EXAFS phenomenon will be discussed. Experimental results obtained at the Stanford Synchrotron Radiation Laboratory on some oxide and metallic glasses will be presented. The local structure in these materials are elucidated using a Fourier transform technique

  3. Electronic structures of azafullerene C48N12

    International Nuclear Information System (INIS)

    Brena, Barbara; Luo Yi

    2003-01-01

    Two recently proposed low-energy azafullerene C 48 N 12 isomers have been theoretically characterized using x-ray spectroscopies. The x-ray photoelectron spectroscopy, the near-edge absorption fine structure, the x-ray emission spectroscopy, and the ultraviolet photoelectron spectroscopy for both isomers have been predicted at the gradient-corrected density functional theory level. These spectroscopies together give a comprehensive insight of the electronic structure on the core, valence, and unoccupied orbitals. They have also provided a convincing way for identifying the isomer structures

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

    OpenAIRE

    Doutres , Olivier; Atalla , Noureddine

    2010-01-01

    International audience; 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...

  5. New theoretical investigation resolving discrepancies of atomic form factors and attenuation coefficients in the near-edge soft x-ray regime

    International Nuclear Information System (INIS)

    Chantler, C.T.

    2000-01-01

    Full text: Reliable knowledge of the complex X-ray form factor and the photoelectric attenuation coefficient is required for crystallography, medical diagnosis, refractive index studies and XAFS. Discrepancies between currently used theoretical approaches of 200% exist for numerous elements from 1 keV to 3 keV X-ray energies. This work derives new theoretical results in near-edge soft X-ray regions and improves upon the theoretical uncertainty in these regions by a factor of 10. This work was also reported in J.Phys.Chem.Ref.Data (2000)

  6. Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Vorwerk, Christian [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy; Hartmann, Claudia [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Cocchi, Caterina [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy; Sadoughi, Golnaz [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Habisreutinger, Severin N. [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Chemistry and Nanoscience Center, National Renewable Energy Laboratory (NREL), Golden, Colorado, United States; Félix, Roberto [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Wilks, Regan G. [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Energy Materials In-Situ Laboratory Berlin (EMIL), Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 12489 Berlin, Germany; Snaith, Henry J. [Clarendon Laboratory, Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom; Bär, Marcus [Renewable Energy, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 14109 Berlin, Germany; Energy Materials In-Situ Laboratory Berlin (EMIL), Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, 12489 Berlin, Germany; Draxl, Claudia [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, European Theoretical Spectroscopy

    2018-03-23

    In a combined theoretical and experimental work, we investigate X-ray absorption near-edge structure spectroscopy of the I L3 and the Pb M5 edges of the methylammonium lead iodide (MAPbI3) hybrid inorganic-organic perovskite and its binary phase PbI2. The absorption onsets are dominated by bound excitons with sizable binding energies of a few hundred millielectronvolts and pronounced anisotropy. The spectra of both materials exhibit remarkable similarities, suggesting that the fingerprints of core excitations in MAPbI3 are essentially given by its inorganic component, with negligible influence from the organic groups. The theoretical analysis complementing experimental observations provides the conceptual insights required for a full characterization of this complex material.

  7. Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of Mn K-edge XANES data

    International Nuclear Information System (INIS)

    Monesi, C.; Meneghini, C.; Bardelli, F.; Benfatto, M.; Mobilio, S.; Manju, U.; Sarma, D.D.

    2005-01-01

    Hole-doped perovskites such as La 1-x Ca x MnO 3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K-edge XANES of LaMnO 3 and CaMnO 3 compounds; they are the end compounds of the doped manganite series La x Ca 1-x MnO 3 . The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K-edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds

  8. Enhancing sound absorption and transmission through flexible multi-layer micro-perforated structures.

    Science.gov (United States)

    Bravo, Teresa; Maury, Cédric; Pinhède, Cédric

    2013-11-01

    Theoretical and experimental results are presented into the sound absorption and transmission properties of multi-layer structures made up of thin micro-perforated panels (ML-MPPs). The objective is to improve both the absorption and insulation performances of ML-MPPs through impedance boundary optimization. A fully coupled modal formulation is introduced that predicts the effect of the structural resonances onto the normal incidence absorption coefficient and transmission loss of ML-MPPs. This model is assessed against standing wave tube measurements and simulations based on impedance translation method for two double-layer MPP configurations of relevance in building acoustics and aeronautics. Optimal impedance relationships are proposed that ensure simultaneous maximization of both the absorption and the transmission loss under normal incidence. Exhaustive optimization of the double-layer MPPs is performed to assess the absorption and/or transmission performances with respect to the impedance criterion. It is investigated how the panel volumetric resonances modify the excess dissipation that can be achieved from non-modal optimization of ML-MPPs.

  9. 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...

  10. 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.

  11. The electronic fine structure of 4-nitrophenyl functionalized single-walled carbon nanotubes

    International Nuclear Information System (INIS)

    Chakraborty, Amit K; Coleman, Karl S; Dhanak, Vinod R

    2009-01-01

    Controlling the electronic structure of carbon nanotubes (CNTs) is of great importance to various CNT based applications. Herein the electronic fine structure of single-walled carbon nanotube films modified with 4-nitrophenyl groups, produced following reaction with 4-nitrobenzenediazonium tetrafluoroborate, was investigated for the first time. Various techniques such as x-ray and ultra-violet photoelectron spectroscopy, and near edge x-ray absorption fine structure studies were used to explore the electronic structure, and the results were compared with the measured electrical resistances. A reduction in number of the π electronic states in the valence band consistent with the increased resistance of the functionalized nanotube films was observed.

  12. 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.

  13. 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.

  14. White line structure in the x-ray Lsub(III) absorption edge of holmium

    International Nuclear Information System (INIS)

    Agarwal, B.K.; Agarwal, B.R.K.

    1978-01-01

    The white line at the Ho Lsub(III) absorption edge has been recorded in Ho metal, Ho 2 O 3 and HoCl 3 . The white line structure in Ho 2 O 3 has been analysed by regarding it as due to the transition into bound states of the Lsub(III) excited ion. The extended fine structure has been used to obtain information on the bond lengths in the compounds. (author)

  15. 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......% yield. Spectral properties were identical for the natural product, requiring revision of its structure from (2) to (1). Intramolecular transannular hydrogen bonds help to bury polar atoms, which enables oral absorption from the gut....

  16. 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.

  17. Regional disparities, absorption capacity and Structural Fund payments: A case study of the Czech Republic

    Directory of Open Access Journals (Sweden)

    Novosák Jiří

    2017-12-01

    Full Text Available The intention of this paper is to provide empirical evidence on how the factors of socio-economic disadvantage and absorption capacity influence the spatial distribution of Structural Fund (SF payments among the Czech Republic’s micro-regions during the 2007–2013 programming period. The empirical results indicate that agglomeration economies, innovation and entrepreneurship are associated with higher SF absorption capacity and higher SF payments, challenging the tendency for socio-economically disadvantaged regions to converge. SF absorption capacity measured especially by the number of project applications submitted for SF financing and by the average SF budget per project application, is a crucial concept in order to understand the relationship between within-country regional disparities and SF interventions.

  18. X-ray absorption study of the electronic structure of Mn-doped amorphous Si

    Energy Technology Data Exchange (ETDEWEB)

    Arenholz, Elke; Zeng, Li; Huegel, A.; Helgren, E.; Hellman, F.; Piamonteze, C.; Arenholz, E.

    2008-03-08

    The electronic structure of Mn in amorphous Si (a-Mn{sub x}Si{sub 1?x}) is studied by X-ray absorption spectroscopy at the Mn L{sub 3,2} edges for x = 0.005-0.18. Except the x = 0.005 sample, which shows a slight signature of Mn{sup 2+} atomic multiplets associated with a local Mn moment, all samples have broad and featureless L{sub 3,2} absorption peaks, corresponding to an itinerant state for all 3d electrons. The broad X-ray absorption spectra exclude the possibility of a localized 3d moment and explain the unexpectedly quenched Mn moment in this magnetically-doped amorphous semiconductor. Such a fully delocalized d state of Mn dopant in Si has not been previously suggested.

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

    Energy Technology Data Exchange (ETDEWEB)

    Shao, Meiyue [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.; Jornada, Felipe H. da [Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Div.; Lin, Lin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.; Univ. of California, Berkeley, CA (United States). Dept. of Mathematics; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.; Deslippe, Jack [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Louie, Steven G. [Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Div.

    2016-11-16

    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.

  20. X-ray absorption spectroscopy of ultramarine pigments: A new analytical method for the polysulfide radical anion S3- chromophore

    International Nuclear Information System (INIS)

    Fleet, Michael E.; Liu, Xi

    2010-01-01

    Blue and mauve ultramarine artists' pigments and their heat-treated products have been investigated by sulfur K-edge X-ray absorption. X-ray absorption near-edge structure spectra are dominated by features of reduced sulfur and sulfate species. There is also a pre-peak at about 2468.0 eV which reflects the presence of the unpaired electron on the polysulfide radical anion (S 3 - ). Pre-peak intensity is directly proportional to the depth of blue coloration, and provides a new, independent method for estimating the proportion of ultramarine cage sites occupied by the blue chromophore. The occupancy of the polysulfide radical anion S 3 - is estimated to be 33% in an intense ultramarine blue pigment, 22% in a dark blue ultramarine pigment, and 1% in deep royal blue lazurite from Afghanistan. The more efficient development of color in lazurite is attributed to extensive annealing of the mineral structure in the natural environment.

  1. Soft x-ray absorption spectroscopy on Co doped ZnO: structural distortions and electronic structure

    International Nuclear Information System (INIS)

    Kowalik, I A; Guziewicz, E; Godlewski, M; Arvanitis, D

    2016-01-01

    We present soft x-ray absorption spectra from a series of Co doped ZnO films. We discuss systematic variations of the Co L-edge white line intensity and multiplet features for this series of samples. We document sizeable differences in the electronic state of the Co ionic cores, as well as in the local environment of the host lattice atoms, characterised by means of x-ray absorption spectra at the O K-edge and Zn L-edges. Model calculations allow to correlate the observed effects to small structural distortions of the ZnO lattice. (paper)

  2. 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.

  3. Investigating the local structure of B-site cations in (1-x)BaTiO3-xBiScO3 and (1-x)PbTiO3-xBiScO3 using X-ray absorption spectroscopy

    Science.gov (United States)

    Blanchard, Peter E. R.; Grosvenor, Andrew P.

    2018-05-01

    The structural properties of (1-x)BaTiO3-xBiScO3 and (1-x)PbTiO3-xBiScO3 were investigated using powder X-ray diffraction and X-ray absorption spectroscopy. Diffraction measurements confirmed that substituting small amounts of BiScO3 into BaTiO3 initially stabilizes a cubic phase at x = 0.2 before impurity phases begin to form at x = 0.5. BiScO3 substitution also resulted in noticeable changes in the local coordination environment of Ti4+. X-ray absorption near-edge spectroscopy (XANES) analysis showed that replacing Ti4+ with Sc3+ results in an increase in the off-centre displacement of Ti4+ cations. Surprisingly, BiScO3 substitution has no effect on the displacement of the Ti4+ cation in the (1-x)PbTiO3-xBiScO3 solid solution.

  4. 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....

  5. Effects of proton irradiation on electronic structure of NdFeB permanent magnets

    Energy Technology Data Exchange (ETDEWEB)

    Yang, L. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Zhen, L. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)], E-mail: lzhen@hit.edu.cn; Xu, C.Y.; Sun, X.Y.; Shao, W.Z. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)

    2009-09-15

    Effects of proton irradiation on electronic structure and atomic local structure of N35EH-type NdFeB permanent magnet were investigated by soft X-ray absorption spectrometry and Moessbauer spectrometry. The local coordination environment of Fe atoms changes after proton irradiation, and the average hyperfine field H{sub in} of the magnets decreases from 288.4 to 286.9 kOe. The effects of irradiation on Fe atoms local environment at different lattice sites are different. The near edge structure of Fe L{sub 3} edge is changed, indicating the density of unoccupied state of Fe 3d electrons increases after proton irradiation.

  6. Anomaly in shape of resonance absorption lines of atoms with large fine-structure splitting of levels

    International Nuclear Information System (INIS)

    Parkhomenko, A.I.; yachev, S.P."" >Podyachev, S.P.; Privalov, T.I.; Shalagin, A.M.

    1997-01-01

    Absorption line of monochromatic radiation by atoms nonselective excitation by velocities under conditions of optical excitation of components of superfine structure of the basic electron state is considered. It is shown that the absorption line has unusual substructures for certain values of the basic state superfine desintegration. These substructures in the absorption spectrum may be pointed out by accounting the superfine structure of the electron excited state. The absorption spectra of monochromatic radiation close tot he D 1 - and D 2 -lines of the atomic rubidium are calculated

  7. The Relationship Between Dynamics and Structure in the Far Infrared Absorption Spectrum of Liquid Water

    Energy Technology Data Exchange (ETDEWEB)

    Woods, K.

    2005-01-14

    Using an intense source of far-infrared radiation, the absorption spectrum of liquid water is measured at a temperature ranging from 269 to 323 K. In the infrared spectrum we observe modes that are related to the local structure of liquid water. Here we present a FIR measured spectrum that is sensitive to the low frequency (< 100cm{sup -1}) microscopic details that exist in liquid water.

  8. 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.

  9. Transient thermal stress analysis of a near-edge elliptical defect in a semi-infinite plate subjected to a moving heat source

    International Nuclear Information System (INIS)

    Mingjong Wang; Weichung Wang

    1994-01-01

    In this paper, the maximum transient thermal stresses on the boundary of a near-edge elliptical defect in a semi-infinite thin plate were determined by the digital photoelastic technique, when the plate edge experiences a moving heat source. The relationships between the maximum transient thermal stresses and the size and inclination of the elliptical defect, the minimum distance from the elliptical defect to the plate edge as well as the speed of the moving heat source were also studied. Finally, by using a statistical analysis package, the variations of the maximum transient thermal stresses were then correlated with the time, the minimum distance between the edge and the elliptical defect, temperature difference, and speed of the moving heat source. (author)

  10. Bank Portfolio Structure and Economic Absorption Theory of Economic Development: A Theoretical Proposition

    Directory of Open Access Journals (Sweden)

    Uduak B. UBOM

    2016-11-01

    Full Text Available The focus of this article was on theoretical proposition of Bank Portfolio Structure and Economic Absorption Theory of economic development. Specifically, the work sought to establish the basis of bank portfolio rigidity and to identify the causes of economic absorption problems and their implications on economic development. The theoretical and conceptual research designs were used. Existing literatures were reviewed using archival retrieval approach, library search and internet exploration. The information obtained was judgmentally, logically and qualitatively analyzed. It was discovered among others, that, bank portfolio rigidity stems from regulatory policy defects using inconsistent monetary policy tools such as high liquidity ratio and cash ratio, etc. and compelling the banks to adhere to the regulatory requirement, as well as lack of adequate and quality stock of infrastructure and technology as the basic causes of economic absorption problems. Above all, low level of economic absorption has been discovered to hinder effective contributions of banks to economic development. Following from above, it was therefore recommended that regulatory tools used by Central Banks should be aligned with the development needs of the economy and the direction of governments. The monetary policy tools such as liquidity and cash ratios should also be moderated and stabilized for stable bank portfolio performance as well as aggressive improvement in the stock and quality of infrastructure and technology within an economy. With the new theory, it is expected that policy formulations and adjustments concerning bank portfolio structure and management would be designed with adequate flexibility and focus on long term loans and investments coupled with improved stock and quality of infrastructure to enhance economic development. This theory therefore provides another frontier of research on bank portfolio structure and contributions to economic development.

  11. X-ray absorption in GaGdN: A study of local structure

    Science.gov (United States)

    Martínez-Criado, G.; Sancho-Juan, O.; Garro, N.; Sans, J. A.; Cantarero, A.; Susini, J.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

    2008-07-01

    In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure.

  12. X-ray absorption in GaGdN: A study of local structure

    International Nuclear Information System (INIS)

    Martinez-Criado, G.; Sans, J. A.; Susini, J.; Sancho-Juan, O.; Cantarero, A.; Garro, N.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

    2008-01-01

    In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure

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

    International Nuclear Information System (INIS)

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

    2007-01-01

    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. A feasibility study on oxidation state of arsenic in cut tobacco, mainstream cigarette smoke and cigarette ash by X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Liu, C.; Hu, J.; McAdam, K.G.

    2009-01-01

    This work describes the application of synchrotron-based X-ray Absorption Near-Edge Structure spectroscopy to study the oxidation state of arsenic in cigarette mainstream smoke, cut tobacco and cigarette ash. The level of arsenic in the total particulate matter of the smoke is approximately 1 ppm for the standard research reference cigarette 2R4F and its replacement 3R4F. Smoke particulate samples collected by a conventional glass-fiber membrane (commercially known as Cambridge filter pad) and a jet-impaction method were analyzed and compared. In addition smoke particulate samples were aged either at ambient temperature or at 195 K. X-ray Absorption Near-Edge Structure spectroscopy results revealed that the cut tobacco powder and cigarette ash contained almost exclusively As V . The smoke particulate samples however contained a mixture of As III and As V . The As V in the smoke particulate was reduced to As III upon aging. Stabilizing the smoke particulate matter at 195 K by solid CO 2 slowed down this aging reaction and revealed a higher percentage of As V . This behavior is consistent with the redox properties of the arsenic species and the smoke particulate matrix.

  15. 5 K extended X-ray absorption fine structure and 40 K 10-s resolved extended X-ray absorption fine structure studies of photolyzed carboxymyoglobin

    International Nuclear Information System (INIS)

    Teng, T.Y.; Huang, H.W.; Olah, G.A.

    1987-01-01

    A previous extended X-ray absorption fine structure (EXAFS) study of photolyzed carboxymyoglobin (MbCO) has provoked much discussion on the heme structure of the photoproduct (Mb*CO). The EXAFS interpretation that the Fe-Co distance increases by no more than 0.05 A following photodissociation has been regarded as inconsistent with optical, infrared, and magnetic susceptibility studies. The present experiment was performed with well-characterized dry film samples in which MbCO molecules were embedded in a poly(vinyl alcohol) matrix. The sample had a high protein concentration (12 mM) to yield adequate EXAFS signals but was very thin (40 μm) so that complete photolysis could be easily achieved by a single flash from a xenon lamp. Although the electronic state of Mb*CO resembles that of deoxymyoglobin (deoxy-Mb), direct comparison of EXAFS spectra indicates that structurally Mb*CO is much closer to MbCO than to deoxy-Mb. Our EXAFS analysis shows that photolysis of MbCO at 5 K leads to a stable intermediate state in which CO has moved away from iron by a distance of 0.27-0.45 A, but the 5-coordinate heme structure is strained in a form similar to that of MbCO; the resolution of the CO position depends on the structure parameters of MbCO which we use as a reference for the analysis of Mb*CO. At 40 K, from 1 to 10 s after photolysis, 42% of the photoproduct has relaxed to the ground state, and the EXAFS spectrum of the remaining photoproduct is indistinguishable from that of the 5 K photoproduct

  16. Structural analysis of radiation damage in zircon and thorite: An X-ray absorption spectroscopic study

    International Nuclear Information System (INIS)

    Farges, F.; Calas, G.

    1991-01-01

    Metamictization effects have been investigated in zircon, thorite, uranothorite, and thorogummite using X-ray absorption spectroscopy at Zr-K, Th-L III edges. Extended X-ray absorption fine structure (EXAFS) spectra of metamict samples are characterized by a major contribution due to the O nearest neighbors with some contributions from next-nearest neighbors (Si and Zr in zircon, Si in thorite). In zircon, Zr-O distances decrease by ∼0.1 angstrom while the coordination number of Zr decreases from 8 to 7. In contrast, the eightfold coordination of Th in crystalline thorite is preserved in metamict thorite, Si second neighbors around Zr or Th are generally observed in metamict samples with distances close to those measured in crystalline phases. No other contribution to EXAFS is observed in thorite, but Zr-Zr distances are observed in zircon. They decrease by ca. 0.3 Angstrom as a function of zircon metamictization. Metamictization processes are characterized by a loss of medium range order. There is no evidence for decomposition into crystalline oxides. The structural interpretation of EXAFS data must take into account the creation of O vacancies arising from a displacement or tilting of the SiO 4 tetrahedra during metamictization of zircon-like structures. If the cation can take a lower coordination number (as in the case of Zr), a coordination change allows the local structure to be partly maintained during metamictization. If not, as for Th, the local structure is rapidly destroyed

  17. Electronic structure analysis of UO2 by X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Ozkendir, O.M.

    2009-01-01

    Full text: Due to the essential role of Actinides in nuclear science and technology, electronic and structural investigations of actinide compounds attract major interest in science. Electronic structure of actinide compounds have important properties due to narrow 5f states which play key role in bonding with anions. The properties of Uranium has been a subject of enduring interest due to its being a major importance as a nuclear fuel and is the highest numbered element which can be found naturally on earth. UO 2 forms as a secondary uranyl group occurred during metamictization of uranium oxide compounds [1].Uranium oxide thin films have been investigated by X-ray Absorption Fine Structure spectroscopy (XAFS) [2]. The full multiple scattering approach has been applied to the calculation of U L3 edge spectra of UO 2 . The calculations are based on different choices of one electron potentials according to Uranium coordinations by using the real space multiple scattering method FEFF 8.2 code [3,4]. U L3-edge absorption spectrum in UO 2 is compared with U L3-edges in USiO 4 and UTe which are chosen due to their different electronic and chemical structures.We have found prominent changes in the XANES spectra of Uranium oxide thin films due to valency properties. Such observed changes are explained by considering the structural, electronic and spectroscopic properties. (author)

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

    International Nuclear Information System (INIS)

    Uehara, Y.; Underwood, J.H.; Gullikson, E.M.; Perera, R.C.C.

    1997-01-01

    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 2,3 absorption spectra of STO, BTO, and BST measured with very high accuracy in energy of the absorption features

  19. 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.

  20. Analysis of the structure of Saturn's magnetic field using charged particle absorption signatures

    International Nuclear Information System (INIS)

    Chenette, D.L.; Davis, L. Jr.

    1982-01-01

    A new technique is derived for determining the structure of Saturn's magnetic field. This technique uses the observed positions of charged particle absorption signatures due to the satellites and rings of Saturn to determine the parameters of an axially symmetric, spherical harmonic model of the magnetic field using the method of least squares. Absorption signatures observed along the Pioneer 11, Voyager 1, and Voyager 2 spacecraft trajectories are used to derive values for the orientation of the magnetic symmetry axis relative to Saturn's axis of rotation, the axial displacement of the center of the magnetic dipole from the center of Saturn, and the magnitude of the external field component. Comparing these results with the magnetic field model parameters deduced from analyses of magnetometer data leads us to prefer models that incorporate a northward offset of the dipole center by about 0.05 R/sub s/

  1. Evaluating the parameters of reactor structure materials absorption by means of a new kind integral experiments

    International Nuclear Information System (INIS)

    Bemer, B.; Dittse, K.; Fehrrann, K.; Khyuttet', G.; Kumpf, G.; Lemann, E.

    1984-01-01

    Integral experiment of a new type is conducted for determination of the effective cross sections of structural material absorption in fast reactors. Its essence is that absorption cross sections are determined directly from the measured central coefficients of reactivities in the special fast inserting lattice SEG-4 with energy-independent neutron importance function. Parameters of the system, method of measurements, advantages of the method as compared with Ksub(infinity)=I method are described. The results of measurements for Fe, Cr, Ni, Mn, Mo and W are presented. Problems of mass dependence of the sample are discussed. Conclusion on universality of the suggested method is made on the basis of comparing the obtained results with data of calculations conducted by using different libraries of nuclear data

  2. Optical absorption in planar graphene superlattice: The role of structural parameters

    Science.gov (United States)

    Azadi, L.; Shojaei, S.

    2018-04-01

    We theoretically studied the optically driven interband transitions in a planar graphene superlattices (PGSL) formed by patterning graphene sheet on laterally hetrostructured substrate as Sio2/hBN. A tunable optical transitions between minibands is observed based on engineering structural parameters. We derive analytically expression for optical absorption from two-band model. Considerable optical absorption is obtained for different ratios between widths of heterostructured substrate and is explained analytically from the view point of wavefunction engineering and miniband dispersion, in details. The role of different statuses of polarization as circular and linear are considered. Our study paves a way toward the control of optical properties of PGSLs to be implemented in optoelectronics devices.

  3. High-speed Si/GeSi hetero-structure Electro Absorption Modulator.

    Science.gov (United States)

    Mastronardi, L; Banakar, M; Khokhar, A Z; Hattasan, N; Rutirawut, T; Bucio, T Domínguez; Grabska, K M; Littlejohns, C; Bazin, A; Mashanovich, G; Gardes, F Y

    2018-03-19

    The ever-increasing demand for integrated, low power interconnect systems is pushing the bandwidth density of CMOS photonic devices. Taking advantage of the strong Franz-Keldysh effect in the C and L communication bands, electro-absorption modulators in Ge and GeSi are setting a new standard in terms of device footprint and power consumption for next generation photonics interconnect arrays. In this paper, we present a compact, low power electro-absorption modulator (EAM) Si/GeSi hetero-structure based on an 800 nm SOI overlayer with a modulation bandwidth of 56 GHz. The device design and fabrication tolerant process are presented, followed by the measurement analysis. Eye diagram measurements show a dynamic ER of 5.2 dB at a data rate of 56 Gb/s at 1566 nm, and calculated modulator power is 44 fJ/bit.

  4. Different Structures of PVA Nano fibrous Membrane for Sound Absorption Application

    International Nuclear Information System (INIS)

    Mohrova, J.; Kalinova, K.

    2012-01-01

    The thin nano fibrous 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 nano fibrous 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 nano fibrous layer during the production process thanks to this property of polyvinyl alcohol.

  5. Analysis of the local structure of AlN:Mn using X-ray absorption fine structure measurements

    Energy Technology Data Exchange (ETDEWEB)

    Miyajima, Takao [Materials Laboratories, Sony Corporation, 4-14-1 Asahi-cho, Atsugi-shi, Kanagawa 243-0014 (Japan); Kudo, Yoshihiro [Materials Analysis Lab., Sony Corporation, 4-18-1 Okada, Atsugi-shi, Kanagawa 243-0021 (Japan); Uruga, Tomoya [Japan Synchrotron Radiation Institute, 1-1-1 Kouto, Mikazuki-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hara, Kazuhiko [Research Inst. of Electronics, Shizuoka Univ., 3-5-1 Johoku, Hamamatsu, Shizuoka 432-8011 (Japan)

    2006-06-15

    The local structure around the Mn atoms in MOCVD-grown AlN:Mn films which show Mn-related red-orange photoluminescence with a 600nm-peak at room temperature was investigated using the X-ray absorption fine structure (XAFS) measurements. We found that Mn atoms occupy Al lattice sites in the AlN film and that the Mn ions have a charge between +2 and +3. From these results, we think that the red-orange luminescence is caused by the transition of d-electrons in the Mn ions. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. Electronic and atomic structures of Ti1-xAlxN thin films related to their damage behavior

    International Nuclear Information System (INIS)

    Tuilier, M.-H.; Pac, M.-J.; Girleanu, M.; Covarel, G.; Arnold, G.; Louis, P.; Rousselot, C.; Flank, A.-M.

    2008-01-01

    Ti and Al K-edge x-ray absorption spectroscopy is used to investigate the electronic structure of Ti 1-x Al x N thin films deposited by reactive magnetron sputtering. The experimental near edge spectra of TiN and AlN are interpreted in the light of unoccupied density of state band structure calculations. The comparison of the structural parameters derived from x-ray absorption fine structure and x-ray diffraction reveals segregation between Al-rich and Ti-rich domains within the Ti 1-x Al x N films. Whereas x-ray diffraction probes only the crystallized domains, the structural information derived from extended x-ray absorption fine structure analysis turns on both crystalline and grain boundaries. The results are discussed by considering the damage behavior of the films depending on the composition

  7. Mn L2,3-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li2MnO3

    International Nuclear Information System (INIS)

    Kubobuchi, Kei; Mogi, Masato; Imai, Hideto; Ikeno, Hidekazu; Tanaka, Isao; Mizoguchi, Teruyasu

    2014-01-01

    The redox reaction of Mn in Li 2 MnO 3 was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L 2,3 X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L 2,3 XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn 4+ to Mn 5+ but can be explained well by the changes of local atomic structures around Mn 4+ due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li 2 MnO 3

  8. Approaching Resonant Absorption of Environmental Xenobiotics Harmonic Oscillation by Linear Structures

    Directory of Open Access Journals (Sweden)

    Cornelia A. Bulucea

    2012-03-01

    Full Text Available Over the last several decades, it has become increasingly accepted that the term xenobiotic relates to environmental impact, since environmental xenobiotics are understood to be substances foreign to a biological system, which did not exist in nature before their synthesis by humans. In this context, xenobiotics are persistent pollutants such as dioxins and polychlorinated biphenyls, as well as plastics and pesticides. Dangerous and unstable situations can result from the presence of environmental xenobiotics since their harmful effects on humans and ecosystems are often unpredictable. For instance, the immune system is extremely vulnerable and sensitive to modulation by environmental xenobitics. Various experimental assays could be performed to ascertain the immunotoxic potential of environmental xenobiotics, taking into account genetic factors, the route of xenobiotic penetration, and the amount and duration of exposure, as well as the wave shape of the xenobiotic. In this paper, we propose an approach for the analysis of xenobiotic metabolism using mathematical models and corresponding methods. This study focuses on a pattern depicting mathematically modeled processes of resonant absorption of a xenobiotic harmonic oscillation by an organism modulated as an absorbing oscillator structure. We represent the xenobiotic concentration degree through a spatial concentration vector, and we model and simulate the oscillating regime of environmental xenobiotic absorption. It is anticipated that the results could be used to facilitate the assessment of the processes of environmental xenobiotic absorption, distribution, biotransformation and removal within the framework of compartmental analysis, by establishing appropriate mathematical models and simulations.

  9. Development of XAFS Into a Structure Determination Technique

    Science.gov (United States)

    Stern, E. A.

    After the detection of diffraction of x-rays by M. Laue in 1912, the technique was soon applied to structure determination by Bragg within a year. On the other hand, although the edge steps in X-Ray absorption were discovered even earlier by Barkla and both the near edge (XANES) and extended X-Ray fine structure (EXAFS) past the edge were detected by 1929, it still took over 40 years to realize the structure information contained in this X-Ray absorption fine structure (XAFS). To understand this delay a brief historical review of the development of the scientific ideas that transformed XAFS into the premiere technique for local structure determination is given. The development includes both advances in theoretical understanding and calculational capabilities, and in experimental facilities, especially synchrotron radiation sources. The present state of the XAFS technique and its capabilities are summarized.

  10. Preparation and Sound Absorption Properties of a Barium Titanate/Nitrile Butadiene Rubber–Polyurethane Foam Composite with Multilayered Structure

    Science.gov (United States)

    Jiang, Xueliang; Yang, Zhen; Wang, Zhijie; Zhang, Fuqing; You, Feng

    2018-01-01

    Barium titanate/nitrile butadiene rubber (BT/NBR) and polyurethane (PU) foam were combined to prepare a sound-absorbing material with an alternating multilayered structure. The effects of the cell size of PU foam and the alternating unit number on the sound absorption property of the material were investigated. The results show that the sound absorption efficiency at a low frequency increased when decreasing the cell size of PU foam layer. With the increasing of the alternating unit number, the material shows the sound absorption effect in a wider bandwidth of frequency. The BT/NBR-PU foam composites with alternating multilayered structure have an excellent sound absorption property at low frequency due to the organic combination of airflow resistivity, resonance absorption, and interface dissipation. PMID:29565321

  11. Preparation and Sound Absorption Properties of a Barium Titanate/Nitrile Butadiene Rubber–Polyurethane Foam Composite with Multilayered Structure

    Directory of Open Access Journals (Sweden)

    Xueliang Jiang

    2018-03-01

    Full Text Available Barium titanate/nitrile butadiene rubber (BT/NBR and polyurethane (PU foam were combined to prepare a sound-absorbing material with an alternating multilayered structure. The effects of the cell size of PU foam and the alternating unit number on the sound absorption property of the material were investigated. The results show that the sound absorption efficiency at a low frequency increased when decreasing the cell size of PU foam layer. With the increasing of the alternating unit number, the material shows the sound absorption effect in a wider bandwidth of frequency. The BT/NBR-PU foam composites with alternating multilayered structure have an excellent sound absorption property at low frequency due to the organic combination of airflow resistivity, resonance absorption, and interface dissipation.

  12. Preparation and Sound Absorption Properties of a Barium Titanate/Nitrile Butadiene Rubber-Polyurethane Foam Composite with Multilayered Structure.

    Science.gov (United States)

    Jiang, Xueliang; Yang, Zhen; Wang, Zhijie; Zhang, Fuqing; You, Feng; Yao, Chu

    2018-03-22

    Barium titanate/nitrile butadiene rubber (BT/NBR) and polyurethane (PU) foam were combined to prepare a sound-absorbing material with an alternating multilayered structure. The effects of the cell size of PU foam and the alternating unit number on the sound absorption property of the material were investigated. The results show that the sound absorption efficiency at a low frequency increased when decreasing the cell size of PU foam layer. With the increasing of the alternating unit number, the material shows the sound absorption effect in a wider bandwidth of frequency. The BT/NBR-PU foam composites with alternating multilayered structure have an excellent sound absorption property at low frequency due to the organic combination of airflow resistivity, resonance absorption, and interface dissipation.

  13. Frequency Modulation and Absorption Improvement of THz Micro-bolometer with Micro-bridge Structure by Spiral-Type Antennas.

    Science.gov (United States)

    Gou, Jun; Niu, Qingchen; Liang, Kai; Wang, Jun; Jiang, Yadong

    2018-03-05

    Antenna-coupled micro-bridge structure is proven to be a good solution to extend infrared micro-bolometer technology for THz application. Spiral-type antennas are proposed in 25 μm × 25 μm micro-bridge structure with a single separate linear antenna, two separate linear antennas, or two connected linear antennas on the bridge legs, in addition to traditional spiral-type antenna on the support layer. The effects of structural parameters of each antenna on THz absorption of micro-bridge structure are discussed for optimized absorption of 2.52 THz wave radiated by far infrared CO 2 lasers. The design of spiral-type antenna with two separate linear antennas for wide absorption peak and spiral-type antenna with two connected linear antennas for relatively stable absorption are good candidates for high absorption at low absorption frequency with a rotation angle of 360*n (n = 1.6). Spiral-type antenna with extended legs also provides a highly integrated micro-bridge structure with fast response and a highly compatible, process-simplified way to realize the structure. This research demonstrates the design of several spiral-type antenna-coupled micro-bridge structures and provides preferred schemes for potential device applications in room temperature sensing and real-time imaging.

  14. Extended x-ray absorption fine structure: Studies of zinc-neutralized sulfonated polystyrene ionomers

    International Nuclear Information System (INIS)

    Ding, Y.S.; Yarusso, D.J.; Pan, H.K.D.; Cooper, S.L.

    1984-01-01

    Extended x-ray absorption fine structure (EXAFS) measurements were performed on a series of zinc-neutralized sulfonated polystyrene ionomers and the local structure around the zinc atom was determined. An interference effect in the EXAFS signal between sulfur and oxygen atoms was found to be significant in these materials. A model for the local structure in the zinc-neutralized sulfonated polystyrene ionomers is proposed which suggests a highly ordered tetrahedral coordination of oxygen around the zinc atoms at a distance of 1.97 +- 0.02 A. In addition there are four sulfur atoms and four oxygen atoms at a distance of 3.15 +- 0.05 A. No zinc-zinc coordination within 5 A was detected in this study

  15. Structure-activity relationships of heterogeneous catalysts from time-resolved X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Ressler, T.; Jentoft, R.E.; Wienold, J.; Girgsdies, F.; Neisius, T.; Timpe, O.

    2003-01-01

    Knowing the composition and the evolution of the bulk structure of a heterogeneous catalyst under working conditions (in situ) is a pre-requisite for understanding structure-activity relationships. X-ray absorption spectroscopy can be employed to study a catalytically active material in situ. In addition to steady-state investigations, the technique permits experiments with a time-resolution in the sub-second range to elucidate the solid-state kinetics of the reactions involved. Combined with mass spectrometry, the evolution of the short-range order structure of a heterogeneous catalyst, the average valence of the constituent metals, and the phase composition can be obtained. Here we present results obtained from time-resolved studies on the reduction of MoO 3 in propene and in propene and oxygen

  16. Surface extended x-ray absorption fine structure of low-Z absorbates using fluorescence detection

    International Nuclear Information System (INIS)

    Stoehr, J.; Kollin, E.B.; Fischer, D.A.; Hastings, J.B.; Zaera, F.; Sette, F.

    1985-05-01

    Comparison of x-ray fluorescence yield (FY) and electron yield surface extended x-ray absorption fine structure spectra above the S K-edge for c(2 x 2) S on Ni(100) reveals an order of magnitude higher sensitivity of the FY technique. Using FY detection, thiophene (C 4 H 4 S) chemisorption on Ni(100) is studied with S coverages down to 0.08 monolayer. The molecule dissociates at temperatures as low as 100K by interaction with fourfold hollow Ni sites. Blocking of these sites by oxygen leaves the molecule intact

  17. Optical Absorption, Stability and Structure of NpO2+ Complexes with Dicarboxylic Acids

    International Nuclear Information System (INIS)

    Guoxin Tian; Linfeng Rao

    2006-01-01

    Complexation of NpO2+ with oxalic acid (OX),2,2'-oxydiacetic acid (ODA), 2,2'-iminodiacetic acid (IDA) and 2,2'-thiodiacetic acid (TDA), has been studied using spectrophotometry in1 M NaClO4. Both the position and the intensity of the absorption band of NpO2+ at 980 nm are affected by the formation of NpO2+/dicarboxylate complexes, providing useful information on the complexation strength, the coordination mode and the structure of the complexes

  18. Extended X-ray absorption fine structure (EXAFS) studies of supported catalysts

    International Nuclear Information System (INIS)

    Joyner, R.W.

    1979-01-01

    Since the rebirth of interest in extended X-ray absorption fine structure there have been several studies of systems of catalytic interest. This note is a preliminary account of an investigation of supported platinum catalysts and NiO/Al 2 O 3 catalysts. Experiments were performed on pressed disc samples at the DESY synchrotron, Hamburg, using the EXAFS spectrometer. The synchrotron operated at 7 GeV energy with a circulating current of approximately 4 mA; spectrum accumulation time was typically 45 minutes. (author)

  19. 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

  20. Furan interaction with the Si(001)-(2 x 2) surface: structural, energetics, and vibrational spectra from first-principles

    International Nuclear Information System (INIS)

    Miotto, R; Ferraz, A C

    2009-01-01

    In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of furan on the silicon (001) surface. A direct comparison of different adsorption structures with x-ray photoelectron spectroscopy (XPS), ultra-violet photoelectron spectroscopy (UPS), high resolution electron energy loss spectroscopy (HREELS), near edge x-ray absorption fine structure (NEXAFS), and high resolution spectroscopy experimental data allows us to identify the [4+2 ] cycloaddition reaction as the most probable adsorbate. In addition, theoretical scanning tunnelling microscopy (STM) images are presented, with a view to contributing to further experimental investigations.

  1. 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.)

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

    International Nuclear Information System (INIS)

    Vitova, Tonya

    2008-02-01

    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 1+ and Cu 2+ ) and Fe (Fe 2+ and Fe 3+ ) atoms are found in two different valence states, whereas there are indications for a third Mn valency, in addition to Mn 2+ and Mn 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 1+ ) and sixfold (Cu 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 3 He 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.)

  3. Application of Foldcore Sandwich Structures in Helicopter Subfloor Energy Absorption Structure

    Science.gov (United States)

    Zhou, H. Z.; Wang, Z. J.

    2017-10-01

    The intersection element is an important part of the helicopter subfloor structure. The numerical simulation model of the intersection element is established and the crush simulation is conducted. The simulation results agree well with the experiment results. In order to improve the buffering capacity and energy-absorbing capacity, the intersection element is redesigned. The skin and the floor in the intersection element are replaced with foldcore sandwich structures. The new intersection element is studied using the same simulation method as the typical intersection element. The analysis result shows that foldcore can improve the buffering capacity and the energy-absorbing capacity, and reduce the structure mass.

  4. 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.

  5. Sensitivity of 238U resonance absorption to library multigroup structure as calculated by WIMS-AECL

    International Nuclear Information System (INIS)

    Laughton, P.J.; Donnelly, J.V.

    1995-01-01

    In simulations of the TRX-1 experimental lattice, WIMS-AECL overpredicts, relative to MCNP, resonance absorption in neutron-energy groups containing the three large, low-lying resonances of 238 U when a standard ENDF/B-V-based library is used. A total excess in these groups of 4.0 neutron captures by 238 U per thousand fission neutrons has been observed. Similar comparisons are made in this work for the MIT-4 experimental lattice and simplified CANDU lattice cells containing 37-element fuel, with and without heavy-water coolant. Eleven different 89-group cross-section libraries were constructed for WIMS-AECL from ENDF/B-V data: only the neutron-energy-group boundaries used in generating multigroup cross sections and the Goldstein-Cohen correction factors differ from one library to the next. The first library uses the original 89-group structure, and the other ten involve energy groups of varying widths centred on the three large, low-lying resonances of 238 U. For TRX-1, some reduction in total discrepancy in 238 U capture can be achieved by using a new structure, although the improvement is small. The discrepancies in 238 U capture are of the same order for the MIT-4 case as those observed for TRX-1 for both the original group structure and the ten new structures. The WIMS-AECL calculation of 238 U resonance absorption in the same ranges of energy for the simplified CANDU 37-element lattice are in better agreement with MCNP than they are for TRX-1 and MIT-4: when the original structure is used, WIMS-AECL underpredicts total capture rate by 238 U in the energy range of interest by only 0.56 per thousand fission neutrons (coolant present) and 0.88 per thousand fission neutrons (voided coolant channel). The discrepancies are reduced when some of the new structures are used. For almost all of the cases considered here-TRX-1, MIT-4 and CANDU with coolant-better group-by-group agreement of 238 U capture around the 6.67-eV resonance is achieved by using a new library

  6. Formation of Si clusters in AlGaN: A study of local structure

    International Nuclear Information System (INIS)

    Somogyi, A.; Martinez-Criado, G.; Homs, A.; Hernandez-Fenollosa, M. A.; Vantelon, D.; Ambacher, O.

    2007-01-01

    In this study, the authors report on the application of synchrotron radiation x-ray microprobe to the study of Si impurities in plasma-induced molecular beam epitaxy grown Al 0.32 Ga 0.68 N. Elemental maps obtained by μ-x-ray fluorescence spectrometry show inhomogeneous distributions of Si, Al, and Ga on the micron scale. X-ray absorption near-edge structure spectra taken at the Si and Al K edges provided information about their local chemical environment and revealed the change of the spectral features as depending on the position compared to the sample surface and on the concentration of Si

  7. Preliminary characterization of calcium chemical environment in apatitic and non-apatitic calcium phosphates of biological interest by X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Eichert, D.; Salome, M.; Banu, M.; Susini, J.; Rey, C.

    2005-01-01

    Several reports have mentioned the existence of non-apatitic environments of phosphate and carbonate ions in synthetic and biological poorly crystalline apatites. However there were no direct spectroscopic evidences for the existence of non-apatitic environment of calcium ions. X-ray Absorption Spectroscopy, at the K-edge of calcium, allows the discrimination between different calcium phosphates of biological interest despite great spectral similarities. A primary analysis of the spectra reveals the existence, in synthetic poorly crystalline apatites, of variable features related to the maturation stage of the sample and corresponding to the existence of non-apatitic environments of calcium ions. Although these features can also be found in several other calcium phosphate salts, and do not allow a clear identification of the ionic environments of calcium ions, they give a possibility to directly determine the maturity of poorly crystalline apatite from calcium X-ray Absorption Near Edge Structure spectra

  8. X-ray Absorption Fine Structure (XAFS) Studies of Oxide Glasses—A 45-Year Overview

    Science.gov (United States)

    Zanotto, Edgar Dutra

    2018-01-01

    X-ray Absorption Fine Structure (XAFS) spectroscopy has been widely used to characterize the short-range order of glassy materials since the theoretical basis was established 45 years ago. Soon after the technique became accessible, mainly due to the existence of Synchrotron laboratories, a wide range of glassy materials was characterized. Silicate glasses have been the most studied because they are easy to prepare, they have commercial value and are similar to natural glasses, but borate, germanate, phosphate, tellurite and other less frequent oxide glasses have also been studied. In this manuscript, we review reported advances in the structural characterization of oxide-based glasses using this technique. A focus is on structural characterization of transition metal ions, especially Ti, Fe, and Ni, and their role in different properties of synthetic oxide-based glasses, as well as their important function in the formation of natural glasses and magmas, and in nucleation and crystallization. We also give some examples of XAFS applications for structural characterization of glasses submitted to high pressure, glasses used to store radioactive waste and medieval glasses. This updated, comprehensive review will likely serve as a useful guide to clarify the details of the short-range structure of oxide glasses. PMID:29382102

  9. Light Absorption Enhancement of Silicon-Based Photovoltaic Devices with Multiple Bandgap Structures of Porous Silicon

    Directory of Open Access Journals (Sweden)

    Kuen-Hsien Wu

    2015-09-01

    Full Text Available Porous-silicon (PS multi-layered structures with three stacked PS layers of different porosity were prepared on silicon (Si substrates by successively tuning the electrochemical-etching parameters in an anodization process. The three PS layers have different optical bandgap energy and construct a triple-layered PS (TLPS structure with multiple bandgap energy. Photovoltaic devices were fabricated by depositing aluminum electrodes of Schottky contacts on the surfaces of the developed TLPS structures. The TLPS-based devices exhibit broadband photoresponses within the spectrum of the solar irradiation and get high photocurrent for the incident light of a tungsten lamp. The improved spectral responses of devices are owing to the multi-bandgap structures of TLPS, which are designed with a layered configuration analog to a tandem cell for absorbing a wider energy range of the incidental sun light. The large photocurrent is mainly ascribed to an enhanced light-absorption ability as a result of applying nanoporous-Si thin films as the surface layers to absorb the short-wavelength light and to improve the Schottky contacts of devices. Experimental results reveal that the multi-bandgap PS structures produced from electrochemical-etching of Si wafers are potentially promising for development of highly efficient Si-based solar cells.

  10. Structure of bimetallic clusters. Extended x-ray absorption fine structure (EXAFS) studies of Rh--Cu clusters

    International Nuclear Information System (INIS)

    Meitzner, G.; Via, G.H.; Lytle, F.W.; Sinfelt, J.H.

    1983-01-01

    An investigation of the structure of the bimetallic clusters present in rhodium--copper catalysts was conducted with the use of extended x-ray absorption fine structure (EXAFS) measurements. Two catalysts were studied, both employing silica as a support for the clusters and both containing 1 wt. % rhodium. In one catalyst the Cu:Rh atomic ratio was 1:2 and in the other 1:1. Studies were made of the EXAFS associated with the K absorption edges of the rhodium and copper. The results of the EXAFS studies indicate that copper concentrates at the surface of the rhodium--copper clusters. In this regard the results are similar to our earlier reported results on ruthenium--copper clusters. However, the extent of surface segregation of the copper appears to be less pronounced for rhodium--copper clusters. This result is reasonable on the basis that rhodium and copper, unlike ruthenium and copper, exhibit at least some miscibility in the bulk

  11. Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

    Energy Technology Data Exchange (ETDEWEB)

    Oxley, M. P.; Kapetanakis, M. D.; Prange, Micah P.; Varela, M.; Pennycook, Stephen J.; Pantelides, Sokrates T.

    2014-03-31

    We present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.

  12. Constructing Repairable Meta-Structures of Ultra-Broad-Band Electromagnetic Absorption from Three-Dimensional Printed Patterned Shells.

    Science.gov (United States)

    Song, Wei-Li; Zhou, Zhili; Wang, Li-Chen; Cheng, Xiao-Dong; Chen, Mingji; He, Rujie; Chen, Haosen; Yang, Yazheng; Fang, Daining

    2017-12-13

    Ultra-broad-band electromagnetic absorption materials and structures are increasingly attractive for their critical role in competing with the advanced broad-band electromagnetic detection systems. Mechanically soft and weak wax-based materials composites are known to be insufficient to serve in practical electromagnetic absorption applications. To break through such barriers, here we developed an innovative strategy to enable the wax-based composites to be robust and repairable meta-structures by employing a three-dimensional (3D) printed polymeric patterned shell. Because of the integrated merits from both the dielectric loss wax-based composites and mechanically robust 3D printed shells, the as-fabricated meta-structures enable bear mechanical collision and compression, coupled with ultra-broad-band absorption (7-40 and 75-110 GHz, reflection loss  smaller than -10 dB) approaching state-of-the-art electromagnetic absorption materials. With the assistance of experiment and simulation methods, the design advantages and mechanism of employing such 3D printed shells for substantially promoting the electromagnetic absorption performance have been demonstrated. Therefore, such universal strategy that could be widely extended to other categories of wax-based composites highlights a smart stage on which high-performance practical multifunction meta-structures with ultra-broad-band electromagnetic absorption could be envisaged.

  13. Surface plasmon effects in the absorption enhancements of amorphous silicon solar cells with periodical metal nanowall and nanopillar structures.

    Science.gov (United States)

    Lin, Hung-Yu; Kuo, Yang; Liao, Cheng-Yuan; Yang, C C; Kiang, Yean-Woei

    2012-01-02

    The authors numerically investigate the absorption enhancement of an amorphous Si solar cell, in which a periodical one-dimensional nanowall or two-dimensional nanopillar structure of the Ag back-reflector is fabricated such that a dome-shaped grating geometry is formed after Si deposition and indium-tin-oxide coating. In this investigation, the effects of surface plasmon (SP) interaction in such a metal nanostructure are of major concern. Absorption enhancement in most of the solar spectral range of significant amorphous Si absorption (320-800 nm) is observed in a grating solar cell. In the short-wavelength range of high amorphous Si absorption, the weakly wavelength-dependent absorption enhancement is mainly caused by the broadband anti-reflection effect, which is produced through the surface nano-grating structures. In the long-wavelength range of diminishing amorphous Si absorption, the highly wavelength-sensitive absorption enhancement is mainly caused by Fabry-Perot resonance and SP interaction. The SP interaction includes the contributions of surface plasmon polariton and localized surface plasmon.

  14. Enhancement of Light Absorption in Silicon Nanowire Photovoltaic Devices with Dielectric and Metallic Grating Structures.

    Science.gov (United States)

    Park, Jin-Sung; Kim, Kyoung-Ho; Hwang, Min-Soo; Zhang, Xing; Lee, Jung Min; Kim, Jungkil; Song, Kyung-Deok; No, You-Shin; Jeong, Kwang-Yong; Cahoon, James F; Kim, Sun-Kyung; Park, Hong-Gyu

    2017-12-13

    We report the enhancement of light absorption in Si nanowire photovoltaic devices with one-dimensional dielectric or metallic gratings that are fabricated by a damage-free, precisely aligning, polymer-assisted transfer method. Incorporation of a Si 3 N 4 grating with a Si nanowire effectively enhances the photocurrents for transverse-electric polarized light. The wavelength at which a maximum photocurrent is generated is readily tuned by adjusting the grating pitch. Moreover, the electrical properties of the nanowire devices are preserved before and after transferring the Si 3 N 4 gratings onto Si nanowires, ensuring that the quality of pristine nanowires is not degraded during the transfer. Furthermore, we demonstrate Si nanowire photovoltaic devices with Ag gratings using the same transfer method. Measurements on the fabricated devices reveal approximately 27.1% enhancement in light absorption compared to that of the same devices without the Ag gratings without any degradation of electrical properties. We believe that our polymer-assisted transfer method is not limited to the fabrication of grating-incorporated nanowire photovoltaic devices but can also be generically applied for the implementation of complex nanoscale structures toward the development of multifunctional optoelectronic devices.

  15. ARECIBO MULTI-EPOCH H I ABSORPTION MEASUREMENTS AGAINST PULSARS: TINY-SCALE ATOMIC STRUCTURE

    International Nuclear Information System (INIS)

    Stanimirovic, S.; Weisberg, J. M.; Pei, Z.; Tuttle, K.; Green, J. T.

    2010-01-01

    We present results from multi-epoch neutral hydrogen (H I) absorption observations of six bright pulsars with the Arecibo telescope. Moving through the interstellar medium (ISM) with transverse velocities of 10-150 AU yr -1 , these pulsars have swept across 1-200 AU over the course of our experiment, allowing us to probe the existence and properties of the tiny-scale atomic structure (TSAS) in the cold neutral medium (CNM). While most of the observed pulsars show no significant change in their H I absorption spectra, we have identified at least two clear TSAS-induced opacity variations in the direction of B1929+10. These observations require strong spatial inhomogeneities in either the TSAS clouds' physical properties themselves or else in the clouds' galactic distribution. While TSAS is occasionally detected on spatial scales down to 10 AU, it is too rare to be characterized by a spectrum of turbulent CNM fluctuations on scales of 10 1 -10 3 AU, as previously suggested by some work. In the direction of B1929+10, an apparent correlation between TSAS and interstellar clouds inside the warm Local Bubble (LB) indicates that TSAS may be tracing the fragmentation of the LB wall via hydrodynamic instabilities. While similar fragmentation events occur frequently throughout the ISM, the warm medium surrounding these cold cloudlets induces a natural selection effect wherein small TSAS clouds evaporate quickly and are rare, while large clouds survive longer and become a general property of the ISM.

  16. Using the Properties of Broad Absorption Line Quasars to Illuminate Quasar Structure

    Science.gov (United States)

    Yong, Suk Yee; King, Anthea L.; Webster, Rachel L.; Bate, Nicholas F.; O'Dowd, Matthew J.; Labrie, Kathleen

    2018-06-01

    A key to understanding quasar unification paradigms is the emission properties of broad absorption line quasars (BALQs). The fact that only a small fraction of quasar spectra exhibit deep absorption troughs blueward of the broad permitted emission lines provides a crucial clue to the structure of quasar emitting regions. To learn whether it is possible to discriminate between the BALQ and non-BALQ populations given the observed spectral properties of a quasar, we employ two approaches: one based on statistical methods and the other supervised machine learning classification, applied to quasar samples from the Sloan Digital Sky Survey. The features explored include continuum and emission line properties, in particular the absolute magnitude, redshift, spectral index, line width, asymmetry, strength, and relative velocity offsets of high-ionisation C IV λ1549 and low-ionisation Mg II λ2798 lines. We consider a complete population of quasars, and assume that the statistical distributions of properties represent all angles where the quasar is viewed without obscuration. The distributions of the BALQ and non-BALQ sample properties show few significant differences. None of the observed continuum and emission line features are capable of differentiating between the two samples. Most published narrow disk-wind models are inconsistent with these observations, and an alternative disk-wind model is proposed. The key feature of the proposed model is a disk-wind filling a wide opening angle with multiple radial streams of dense clumps.

  17. Finite difference method calculations of X-ray absorption fine structure for copper

    Energy Technology Data Exchange (ETDEWEB)

    Bourke, J.D. [School of Physics, University of Melbourne, Parkville, Vic 3010 (Australia); Chantler, C.T. [School of Physics, University of Melbourne, Parkville, Vic 3010 (Australia)]. E-mail: chantler@physics.unimelb.edu.au; Witte, C. [School of Physics, University of Melbourne, Parkville, Vic 3010 (Australia)

    2007-01-15

    The finite difference method is extended to calculate X-ray absorption fine structure (XAFS) for solid state copper. These extensions include the incorporation of a Monte Carlo frozen phonon technique to simulate the effect of thermal vibrations under a correlated Debye-Waller model, and the inclusion of broadening effects from inelastic processes. Spectra are obtained over an energy range in excess of 300 eV above the K absorption edge-more than twice the greatest energy range previously reported for a solid state calculation using this method. We find this method is highly sensitive to values of the photoelectron inelastic mean free path, allowing us to probe the accuracy of current models of this parameter, particularly at low energies. We therefore find that experimental data for the photoelectron inelastic mean free path can be obtained by this method. Our results compare favourably with high precision measurements of the X-ray mass attenuation coefficient for copper, reaching agreement to within 3%, and improving previous results using the finite difference method by an order of magnitude.

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

    KAUST Repository

    Zheng, L.-Y.; Wu, Y.; Zhang, X.-L.; Ni, X.; Chen, Z.-G.; Lu, M.-H.; Chen, Y.-F.

    2013-01-01

    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

  19. Transmission loss of orthogonally rib-stiffened double-panel structures with cavity absorption.

    Science.gov (United States)

    Xin, F X; Lu, T J

    2011-04-01

    The transmission loss of sound through infinite orthogonally rib-stiffened double-panel structures having cavity-filling fibrous sound absorptive materials is theoretically investigated. The propagation of sound across the fibrous material is characterized using an equivalent fluid model, and the motions of the rib-stiffeners are described by including all possible vibrations, i.e., flexural displacements, bending, and torsional rotations. The effects of fluid-structure coupling are account for by enforcing velocity continuity conditions at fluid-panel interfaces. By taking full advantage of the periodic nature of the double-panel, the space-harmonic approach and virtual work principle are applied to solve the sets of resultant governing equations, which are eventually truncated as a finite system of simultaneous algebraic equations and numerically solved insofar as the solution converges. To validate the proposed model, a comparison between the present model predictions and existing numerical and experimental results for a simplified version of the double-panel structure is carried out, with overall agreement achieved. The model is subsequently employed to explore the influence of the fluid-structure coupling between fluid in the cavity and the two panels on sound transmission across the orthogonally rib-stiffened double-panel structure. Obtained results demonstrate that this fluid-structure coupling affects significantly sound transmission loss (STL) at low frequencies and cannot be ignored when the rib-stiffeners are sparsely distributed. As a highlight of this research, an integrated optimal algorithm toward lightweight, high-stiffness and superior sound insulation capability is proposed, based on which a preliminary optimal design of the double-panel structure is performed.

  20. Effects of heat treatment on optical absorption properties of Ni-P/AAO nano-array composite structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yi-Fan; Wang, Feng-Hua; Guo, Dong-Lai; Huang, Sheng-You; Zou, Xian-Wu [Wuhan University, Department of Physics, Wuhan (China); Sang, Jian-Ping [Wuhan University, Department of Physics, Wuhan (China); Jianghan University, Department of Physics, Wuhan (China)

    2009-11-15

    Ni-P/AAO nano-array composite structure assemblies with Ni and P grown in the pores of anodic aluminum oxide (AAO) membranes were prepared by electroless deposition. The results of SEM, TEM and SAED show that as-deposited Ni-P nanowires have an amorphous structure and a few nanocrystallites form after annealing. The optical absorption spectra reveal that, as the annealing temperature increases, the absorption band edge of the Ni-P/AAO composite structure is obviously blue shifted, which is attributed to a decrease of the internal pressure after heat treatment. Meanwhile, the annealed Ni-P/AAO nano-array composite structure exhibits the absorption behavior of a direct band gap semiconductor. Details of this behavior are discussed together with the implications for potential device applications. (orig.)

  1. Solvation structure determination of nickel(II) ion in six nitriles using extended X-ray absorption fine structure spectroscopy

    International Nuclear Information System (INIS)

    Inada, Yasuhiro; Funahashi, Shigenobu

    1997-01-01

    The solvation structures of the nickel(II) ion in six nitriles have been determined using X-ray absorption fine structure spectroscopy. The coordination number and the Ni-N bond length are 6 and 206.9 ± 0.6 pm in acetonitrile, 5.9 ± 0.2 and 206.9 ± 0.6 pm in propionitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in butyronitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in isobutyronitrile, 6.0 ± 0.2 and 206.8 ± 0.6 pm in valeronitrile, and 6.0 ± 0.2 and 206.5 ± 0.7 pm in benzonitrile, respectively. The structure parameters around the nickel(II) ion in all the nitriles are not affected by the bulkiness of the nitrile molecules. On the basis of the obtained structure parameters, we have discussed the structural characteristics around the nickel(II) ion with nitrogen and oxygen donor solvents and the reaction mechanisms for nitrile exchange on the nickel(II) ion. (author)

  2. Electronic structure and optical absorption spectra of Y2 and Zr2 dimers

    International Nuclear Information System (INIS)

    Gutsev, G.L.

    1989-01-01

    The electron structure, ionization potentials from valent levels and energies of optic transitions of Y 2 and Zr 2 dimers are calculated within the framework of discrete-variatin X α -method. It is shown that the symmetry state 1 Σ g + is the main state of Y 2 and Zr 2 dimers, and the atoms in dimers have high-spin 4d n+1 5s 1 configuration. The chemical binding in Y 2 has the dominating 5s-5s nature which is revealed in a considerable interatomic distance; binding of 4d-electrons brings about a significant decrease in the bond length in Zr 2 dimer. The theoretical spectrum of optical absorption of Zr 2 agrees well with the obtained experimental spectrum of this molecule isolated in the organ matrix

  3. Synchrotron x-ray fluorescence and extended x-ray absorption fine structure analysis

    International Nuclear Information System (INIS)

    Chen, J.R.; Gordon, B.M.; Hanson, A.L.; Jones, K.W.; Kraner, H.W.; Chao, E.C.T.; Minkin, J.A.

    1984-01-01

    The advent of dedicated synchrotron radiation sources has led to a significant increase in activity in many areas of science dealing with the interaction of x-rays with matter. Synchrotron radiation provides intense, linearly polarized, naturally collimated, continuously tunable photon beams, which are used to determine not only the elemental composition of a complex, polyatomic, dilute material but also the chemical form of the elements with improved accuracy. Examples of the application of synchrotron radiation include experiments in synchrotron x-ray fluorescence (SXRF) analysis and extended x-ray absorption fine structure (EXAFS) analysis. New synchrotron radiation x-ray microprobes for elemental analysis in the parts per billion range are under construction at several laboratories. 76 references, 24 figures

  4. Structural anisotropy in amorphous SnO2 film probed by X-ray absorption spectroscopy

    Science.gov (United States)

    Zhu, Q.; Ma, Q.; Buchholz, D. B.; Chang, R. P. H.; Bedzyk, M. J.; Mason, T. O.

    2013-07-01

    Polarization-dependent X-ray absorption measurements reveal the existence of structural anisotropy in amorphous (a-) SnO2 film. The anisotropy is readily seen for the second neighbor interaction whose magnitude differs along three measured directions. The differences can be well accounted for by 10%-20% variation in the Debye-Waller factor. Instead of a single Gaussian distribution found in crystalline SnO2, the Sn-O bond distribution is bimodal in a-SnO2 whose separation shows a weak angular dependence. The oxygen vacancies, existing in the a-SnO2 film in the order of 1021 cm-3, distribute preferentially along the film surface direction.

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

    Directory of Open Access Journals (Sweden)

    Kawa M. Kaky

    Full Text Available In order to improve tellurite glass stability to be applicable for optical fiber amplifier applications, glasses with the composition of (70 − xTeO2. (10ZnO. (10WO3. (5Na2O. (5TiO2. (xBi2O3 (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. Keywords: Tellurite glasses, XRD, FT-IR, Raman, TGA/DSC

  6. 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.

  7. Molecular environment of iodine in naturally iodinated humic substances: Insight from X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Schlegel, Michel L.; Mercier-Bion, Florence; Barre, Nicole; Reiller, Pascal; Moulin, Valerie

    2006-01-01

    The molecular environment of iodine in reference inorganic and organic compounds, and in dry humic and fulvic acids (HAs and FAs) extracted from subsurface and deep aquifers was probed by iodine L-3-edge X-ray absorption spectroscopy. The X-ray absorption near-edge structure (XANES) of iodine spectra from HAs and FAs resembled those of organic references and displayed structural features consistent with iodine forming covalent bonds with organic molecules. Simulation of XANES spectra by linear combination of reference spectra suggested the predominance of iodine forming covalent bonds to aromatic rings (aromatic-bound iodine). Comparison of extended X-ray absorption fine structure (EXAFS) spectra of reference and samples further showed that iodine was surrounded by carbon shells at distances comparable to those for references containing aromatic-bound iodine. Quantitative analysis of EXAFS spectra indicated that iodine was bound to about one carbon at a distance d(I-C) of 2.01(4)-2.04(9) angstrom, which was comparable to the distances observed for aromatic-bound iodine in references (1.99(1)-2.07(6) angstrom), and significantly shorter than that observed for aliphatic-bound iodine (2.15(2)-2.16(2) angstrom). These results are in agreement with previous conclusions from X-ray photoelectron spectroscopy and from electro-spray ionization mass spectrometry. These results collectively suggest that the aromatic-bound iodine is stable in the various aquifers of this study. (authors)

  8. Mn L{sub 2,3}-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li{sub 2}MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kubobuchi, Kei, E-mail: kubobuchi@nissan-arc.co.jp [NISSAN ARC Ltd., 1 Natsushima, Yokosuka 237-0061 (Japan); Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505, Japan. (Japan); Mogi, Masato; Imai, Hideto [NISSAN ARC Ltd., 1 Natsushima, Yokosuka 237-0061 (Japan); Ikeno, Hidekazu [Osaka Prefecture University, 1-2 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8570 (Japan); Tanaka, Isao [Department of Materials Science and Engineering, Kyoto University, Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501 (Japan); Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp [Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro, Tokyo 153-8505, Japan. (Japan)

    2014-02-03

    The redox reaction of Mn in Li{sub 2}MnO{sub 3} was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L{sub 2,3} X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L{sub 2,3} XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn{sup 4+} to Mn{sup 5+} but can be explained well by the changes of local atomic structures around Mn{sup 4+} due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li{sub 2}MnO{sub 3}.

  9. 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.

  10. Synthesis and electronic structure of low-density monoliths of nanoporous nanocrystalline anatase TiO2

    Energy Technology Data Exchange (ETDEWEB)

    Kucheyev, S O; Baumann, T F; Wang, Y M; van Buuren, T; Satcher, J H

    2004-08-13

    Monolithic nanocrystalline anatase titania aerogels are synthesized by the epoxide sol-gel method followed by thermal annealing at 550 C. These aerogels are formed by {approx}10-20 nm size anatase nanoparticles which are randomly oriented and interconnected into an open-cell solid network. Aerogel monoliths have an apparent density of {approx}6% and a surface area of {approx} 100 m{sup 2} g{sup -1}. High-resolution transmission electron microscopy and soft x-ray absorption near-edge structure spectroscopy reveal good crystallinity of the anatase nanoparticles forming the aerogel skeleton.

  11. Hydrogen absorption kinetics and structural properties of Mg85Ni10Ca5 and Mg90Ni10

    International Nuclear Information System (INIS)

    Aoki, Masakazu; Saito, Katsushi; Towata, Shin-ichi

    2005-01-01

    Mg 85 Ni 10 Ca 5 and Mg 90 Ni 10 were prepared by melting mixtures of the elements in mild steel crucibles and pouring them into copper molds. Hydrogen absorption kinetics and structural properties of the alloys were characterized by the volumetric method using a Sievert's apparatus, X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The crystallite size of Mg in Mg 85 Ni 10 Ca 5 , which is evaluated by XRD peak broadening, is about 50% smaller than that in Mg 90 Ni 10 . In addition, the nanometer-scale structure composed of Mg, Mg 2 Ni, Mg 2 Ca was observed in Mg 85 Ni 10 Ca 5 . Mg 85 Ni 10 Ca 5 shows better hydrogen absorption kinetics than Mg 90 Ni 10 in the temperature range of room temperature to 573 K. The better absorption kinetics of Mg 85 Ni 10 Ca 5 is mainly attributed to the nanometer-scale structure

  12. Time-resolved pump-probe X-ray absorption fine structure spectroscopy of Gaq3

    International Nuclear Information System (INIS)

    Dicke, Benjamin

    2013-01-01

    Gallium(tris-8-hydroxyquinoline) (Gaq 3 ) belongs to a class of metal organic compounds, used as electron transport layer and emissive layer in organic light emitting diodes. Many research activities have concentrated on the optical and electronic properties, especially of the homologue molecule aluminum(tris-8-hydroxyquinoline) (Alq 3 ). Knowledge of the first excited state S 1 structure of these molecules could provide deeper insight into the processes involved into the operation of electronic devices, such as OLEDs and, hence, it could further improve their efficiency and optical properties. Until now the excited state structure could not be determined experimentally. Most of the information about this structure mainly arises from theoretical calculations. X-ray absorption fine structure (XAFS) spectroscopy is a well developed technique to determine both, the electronic and the geometric properties of a sample. The connection of ultrashort pulsed X-ray sources with a pulsed laser system offers the possibility to use XAFS as a tool for studying the transient changes of a sample induced by a laser pulse. In the framework of this thesis a new setup for time-resolved pump-probe X-ray absorption spectroscopy at PETRA III beamline P11 was developed for measuring samples in liquid form. In this setup the sample is pumped into its photo-excited state by a femtosecond laser pump pulse with 343 nm wavelength and after a certain time delay probed by an X-ray probe pulse. In this way the first excited singlet state S 1 of Gaq 3 dissolved in benzyl alcohol was analyzed. A structural model for the excited state structure of the Gaq 3 molecule based on the several times reproduced results of the XAFS experiments is proposed. According to this model it was found that the Ga-N A bond length is elongated, while the Ga-O A bond length is shortened upon photoexcitation. The dynamics of the structural changes were not the focus of this thesis. Nevertheless the excited state lifetime

  13. On the structure of fish gill, with special reference to its absorptive and excretory function

    International Nuclear Information System (INIS)

    Oguri, Mikio

    1981-01-01

    The gill of fish is not only the respiratory organ, but also the absorptive and excretory one of various substances, such as pesticides, anesthetics and minerals including radionuclides. Branchial absorption of Ca, Cr, Zn, Sr and Hg, and dieldrin (a pesticide) has been demonstrated by the gill-perfusion experiments using eel and rainbow trout. Also, branchial excretion of Cl, Ca and Sr has been ascertained by the same method using eel. Therefore, the gill is an important organ in relation to the accumulation and metabolism of radionuclides in fishes. Compared with the kidney, another excretory organ in fish, the structure of fish gill is rather simple. Histologically, the gill lamella, main functional portion of gill, is enveloped with simple squamous epithelium on each side. Between these two thin layers, pilaster cells and lacuna of branchial capillary are recognized as tissue components. In the gills of marine fishes, well-developed salt-secreting cells are detectable at the basal area of gill lamella. The cytoplasm of these cells are acidophilic and abundant in mitochondria and tubular endoplasmic reticulum. The cells are also called chloride cells and said to be involved in the extra-renal excretion of Na and Cl took in by marine fishes. The important problem is whether the salt-secreting cells in marine fishes are also concerned with the branchial excretion of another minerals such as Ca, Sr, I and so on, or these minerals are excreted across the ordinal epithelial cells of gill lamella. To elucidate this, detailed investigatios are awaited with interest. (author)

  14. Study of the L2,3 edges of 3d transition metals by X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Akguel, G.; Aksoy, F.; Bozduman, A.; Ozkendir, O.M.; Ufuktepe, Y.; Luening, J.

    2008-01-01

    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 (λ 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. Study of the L2,3 Edges of 3d Transition Metals By X-Ray Absorption Spectroscopy

    International Nuclear Information System (INIS)

    Akgul, G.; Aksoy, F.; Bozduman, A.; Ozkendir, O.M.; Ufuktepe, Y.; Luning, J.

    2008-01-01

    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 (λ 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.

  16. Kinetics of iron redox reactions in silicate liquids: A high-temperature X-ray absorption and Raman spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Magnien, V. [Physique des Mineraux et Magmas, CNRS-IPGP, 4 place Jussieu, 75252 Paris cedex 05 (France); CEA VALRHO Marcoule, SCDV, LEBV, BP 17171, 30207 Bagnols/Ceze (France); Neuville, D.R. [Physique des Mineraux et Magmas, CNRS-IPGP, 4 place Jussieu, 75252 Paris cedex 05 (France)]. E-mail: neuville@ipgp.jussieu.fr; Cormier, L. [IMPMC, CNRS UMR 7590, Universites Paris 6 and 7 and IPGP, 4 place Jussieu, 75252 Paris cedex 05 (France); Roux, J. [Physique des Mineraux et Magmas, CNRS-IPGP, 4 place Jussieu, 75252 Paris cedex 05 (France); Hazemann, J.-L. [Laboratoire de cristallographie, UPR 5031, CNRS, 38043 Grenoble (France); Pinet, O. [CEA VALRHO Marcoule, SCDV, LEBV, BP 17171, 30207 Bagnols/Ceze (France); Richet, P. [Physique des Mineraux et Magmas, CNRS-IPGP, 4 place Jussieu, 75252 Paris cedex 05 (France)

    2006-06-30

    The oxidation kinetics of a Fe-bearing supercooled liquid of the system SiO{sub 2}-CaO-MgO-Na{sub 2}O-FeO has been determined near the glass transition range by X-ray absorption near edge structure (XANES) and Raman spectroscopies. Both techniques yield room-temperature iron redox ratios in accord with wet chemical, Moessbauer and electron microprobe analyses. Similar oxidation kinetics have also been observed with both methods. At constant temperature, the kinetics obey an exponential law with a characteristic time that follows an Arrhenian temperature dependence. As redox changes are too fast to be accounted for in terms of diffusion of either ionic or molecular oxygen, these results lend further support to the idea that the rate-limiting factor for oxidation near the glass transition is diffusion of network-modifying cations along with a flux of electron holes.

  17. Insight into the biological effects of acupuncture points by X-ray absorption fine structure.

    Science.gov (United States)

    Liu, Chenglin; Liu, Qinghua; Zhang, Dongming; Liu, Wei; Yan, Xiaohui; Zhang, Xinyi; Oyanagi, Hiroyuki; Pan, Zhiyun; Hu, Fengchun; Wei, Shiqiang

    2018-06-02

    Exploration of the biological effects of transition metal ions in acupuncture points is essential to clarify the functional mechanism of acupuncture treatment. Here we show that in the SP6 acupuncture point (Sanyinjiao) the Fe ions are in a high-spin state of approximately t 2g 4.5 e g 1.5 in an Fe-N(O) octahedral crystal field. The Fe K-edge synchrotron radiation X-ray absorption fine structure results reveal that the Fe-N and Fe-O bond lengths in the SP6 acupuncture point are 2.05 and 2.13 Å, respectively, and are 0.05-0.10 Å longer than those in the surrounding tissue. The distorted atomic structure reduces the octahedral symmetry and weakens the crystal field around the Fe ions by approximately 0.3 eV, leading to the high-spin configuration of the Fe ions, which is favorable for strengthening the magnetotransport and oxygen transportation properties in the acupuncture point by the enhanced spin coherence. This finding might provide some insight into the microscopic effect of the atomic and electronic interactions of transition metal ions in the acupuncture point. Graphical Abstract ᅟ.

  18. Deciphering complex, functional structures with synchrotron-based absorption and phase contrast tomographic microscopy

    Science.gov (United States)

    Stampanoni, M.; Reichold, J.; Weber, B.; Haberthür, D.; Schittny, J.; Eller, J.; Büchi, F. N.; Marone, F.

    2010-09-01

    Nowadays, thanks to the high brilliance available at modern, third generation synchrotron facilities and recent developments in detector technology, it is possible to record volumetric information at the micrometer scale within few minutes. High signal-to-noise ratio, quantitative information on very complex structures like the brain micro vessel architecture, lung airways or fuel cells can be obtained thanks to the combination of dedicated sample preparation protocols, in-situ acquisition schemes and cutting-edge imaging analysis instruments. In this work we report on recent experiments carried out at the TOMCAT beamline of the Swiss Light Source [1] where synchrotron-based tomographic microscopy has been successfully used to obtain fundamental information on preliminary models for cerebral fluid flow [2], to provide an accurate mesh for 3D finite-element simulation of the alveolar structure of the pulmonary acinus [3] and to investigate the complex functional mechanism of fuel cells [4]. Further, we introduce preliminary results on the combination of absorption and phase contrast microscopy for the visualization of high-Z nanoparticles in soft tissues, a fundamental information when designing modern drug delivery systems [5]. As an outlook we briefly discuss the new possibilities offered by high sensitivity, high resolution grating interferomtery as well as Zernike Phase contrast nanotomography [6].

  19. 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.

  20. Femtosecond X-ray Absorption Spectroscopy at a Hard X-ray Free Electron Laser

    DEFF Research Database (Denmark)

    Lemke, Henrik T.; Bressler, Christian; Chen, Lin X.

    2013-01-01

    X-ray free electron lasers (XFELs) deliver short (current (SASE based) XFELs, they can be used for measuring high......-quality X-ray absorption data and we report femtosecond time-resolved X-ray absorption near-edge spectroscopy (XANES) measurements of a spin-crossover system, iron(II) tris(2,2'-bipyridine) in water. The data indicate that the low-spin to high-spin transition can be modeled by single-exponential kinetics...

  1. Reactor for tracking catalyst nanoparticles in liquid at high temperature under a high-pressure gas phase with X-ray absorption spectroscopy.

    Science.gov (United States)

    Nguyen, Luan; Tao, Franklin Feng

    2018-02-01

    Structure of catalyst nanoparticles dispersed in liquid phase at high temperature under gas phase of reactant(s) at higher pressure (≥5 bars) is important for fundamental understanding of catalytic reactions performed on these catalyst nanoparticles. Most structural characterizations of a catalyst performing catalysis in liquid at high temperature under gas phase at high pressure were performed in an ex situ condition in terms of characterizations before or after catalysis since, from technical point of view, access to the catalyst nanoparticles during catalysis in liquid phase at high temperature under high pressure reactant gas is challenging. Here we designed a reactor which allows us to perform structural characterization using X-ray absorption spectroscopy including X-ray absorption near edge structure spectroscopy and extended X-ray absorption fine structure spectroscopy to study catalyst nanoparticles under harsh catalysis conditions in terms of liquid up to 350 °C under gas phase with a pressure up to 50 bars. This reactor remains nanoparticles of a catalyst homogeneously dispersed in liquid during catalysis and X-ray absorption spectroscopy characterization.

  2. Determination of copper binding in Pseudomonas putida CZ1 by chemical modifications and X-ray absorption spectroscopy.

    Science.gov (United States)

    Chen, XinCai; Shi, JiYan; Chen, YingXu; Xu, XiangHua; Chen, LiTao; Wang, Hui; Hu, TianDou

    2007-03-01

    Previously performed studies have shown that Pseudomonas putida CZ1 biomass can bind an appreciable amount of Cu(II) and Zn(II) ions from aqueous solutions. The mechanisms of Cu- and Zn-binding by P. putida CZ1 were ascertained by chemical modifications of the biomass followed by Fourier transform infrared and X-ray absorption spectroscopic analyses of the living or nonliving cells. A dramatic decrease in Cu(II)- and Zn(II)-binding resulted after acidic methanol esterification of the nonliving cells, indicating that carboxyl functional groups play an important role in the binding of metal to the biomaterial. X-ray absorption spectroscopy was used to determine the speciation of Cu ions bound by living and nonliving cells, as well as to elucidate which functional groups were involved in binding of the Cu ions. The X-ray absorption near-edge structure spectra analysis showed that the majority of the Cu was bound in both samples as Cu(II). The fitting results of Cu K-edge extended X-ray absorption fine structure spectra showed that N/O ligands dominated in living and nonliving cells. Therefore, by combining different techniques, our results indicate that carboxyl functional groups are the major ligands responsible for the metal binding in P. putida CZ1.

  3. Density functional theory calculations of energy-loss carbon near-edge spectra of small diameter armchair and zigzag nanotubes: Core-hole, curvature, and momentum-transfer orientation effects

    International Nuclear Information System (INIS)

    Titantah, J.T.; Lamoen, D.; Jorissen, K.

    2004-01-01

    We perform density functional theory calculations on a series of armchair and zigzag nanotubes of diameters less than 1 nm using the all-electron full-potential(-linearized)-augmented-plane-wave method. Emphasis is laid on the effects of curvature, the electron-beam orientation, and the inclusion of the core hole on the carbon electron-energy-loss K edge. The electron-energy-loss near-edge spectra of all the studied tubes show strong curvature effects compared to that of flat graphene. The curvature-induced π-σ hybridization is shown to have a more drastic effect on the electronic properties of zigzag tubes than on those of armchair tubes. We show that the core-hole effect must be accounted for in order to correctly reproduce electron-energy-loss measurements. We also find that the energy-loss near-edge spectra of these carbon systems are dominantly dipole selected and that they can be expressed simply as a proportionality with the local momentum projected density of states, thus portraying the weak energy dependence of the transition matrix elements. Compared to graphite, we report a reduction in the anisotropy as seen on the energy-loss near-edge spectra of carbon nanotubes

  4. Lymphatic absorption of structured triglycerides vs. physical mix in a rat model of fat malabsorption.

    Science.gov (United States)

    Tso, P; Lee, T; Demichele, S J

    1999-08-01

    Comparison was made between the intestinal absorption and lymphatic transport of a randomly interesterified fish oil and medium-chain triglyceride (MCT) structured triglycerides (STG) vs. the physical mix in rat small intestine following ischemia and reperfusion (I/R) injury. Under halothane anesthesia, the superior mesenteric artery (SMA) was occluded for 20 min and then reperfused in I/R rats. The SMA was isolated but not occluded in control rats. In both treatment groups, the mesenteric lymph duct was cannulated and a gastric tube was inserted. Each treatment group received 1 ml of the fish oil-MCT STG or physical mix (7 rats/group) through the gastric tube followed by an infusion of PBS at 3 ml/h for 8 h. Lymph was collected hourly for 8 h. Lymph triglyceride, cholesterol, and decanoic and eicosapentaenoic acids increased rapidly and maintained a significantly higher output (P triglyceride output decreased 50% compared with control. Gastric infusion of STG significantly improved lipid transport by having a twofold higher triglyceride, cholesterol, and decanoic and eicosapentaenoic acids output to lymph compared with its physical mix (P < 0.01). We conclude that STG is absorbed into lymph significantly better than physical mix by both the normal intestine and the intestine injured by I/R.

  5. Ferritin glycosylated by chitosan as a novel EGCG nano-carrier: Structure, stability, and absorption analysis.

    Science.gov (United States)

    Yang, Rui; Liu, Yuqian; Gao, Yunjing; Wang, Yongjin; Blanchard, Chris; Zhou, Zhongkai

    2017-12-01

    Ferritin is a shell-like carrier protein with an 8nm diameter cavity which endows a natural space to encapsulate food and drug components. In this work, phytoferritin was unprecedentedly glycosylated by chitosan to fabricate ferritin-chitosan Maillard reaction products (FCMPs) (grafting degree of 26.17%, 24h, 55°C). Results indicated that the amide I and II bands of ferritin were altered due to the chitosan grafting, whereas the ferritin spherical structure were retained. Simulated digestion analysis showed that the FCMPs were more resistant to pepsin and trypsin digestion as compared with ferritin alone. Furthermore, FCMPs were employed as carrier to encapsulate epigallocatechin gallate (EGCG) molecules with an encapsulation ratio of 12.87% (w/w), and the resulting FCMPs-EGCG complexes showed a slow release of EGCG in simulated gastrointestinal tract. Interestingly, different types of food components displayed different effects in EGCG release behavior from the FCMPs, wherein proanthocyanidin, milk and soy protein inhibited the EGCG release. In addition, the absorption of EGCG encapsulated in FCMPs in Caco-2 monolayer model was significantly improved as compared with free EGCG. This work provides a novel nano-vehicle for fabricating core-shell systems in food and drug delivery domain. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Electronic charge transfer in cobalt doped fullerene thin films and effect of energetic ion impacts by x-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Thakur, P.; Kumar, Amit; Gautam, S.; Chae, K.H.

    2011-01-01

    We report on the electronic charge transfer in cobalt doped fullerene thin films by means of near-edge x-ray-absorption fine structure (NEXAFS) spectroscopy measurement. Co-doped fullerene films were prepared by co-deposition technique and subjected to energetic ion irradiation (120 MeV Au) for possibly alignment or interconnect of randomly distributed metal particles. Polarization dependent NEXAFS spectra revealed the alignment of Co and C atoms along the irradiated ionic path. The structural changes in Co-doped as-deposited and ion irradiated fullerene films were investigated by means of Raman spectroscopy measurements. Downshift of pentagonal pinch mode A g (2) in Raman spectroscopy indicated the electronic charge transfer from Co atom to fullerene molecules, which is further confirmed by NEXAFS at C K-edge for Co-doped fullerene films.

  7. X-ray absorption spectroscopic study of trivalent and tetravalent actinides in solution at varying pH values

    Energy Technology Data Exchange (ETDEWEB)

    Brendebach, B.; Banik, N.L.; Marquardt, C.M.; Rothe, J.; Denecke, M.A.; Geckeis, H. [Forschungszentrum Karlsruhe (Germany). Inst. fuer Nukleare Entsorgung

    2009-07-01

    We perform X-ray absorption spectroscopy (XAS) investigations to monitor the stabilization of redox sensitive trivalent and tetravalent actinide ions in solution at acidic conditions in a pH range from 0 to 3 after treatment with holding reductants, hydroxylamine hydrochloride (NH{sub 2}OHHCl) and Rongalite (sodium hydroxymethanesulfinate, CH{sub 3}NaO{sub 3}S). X-ray absorption near edge structure (XANES) measurements clearly demonstrate the stability of the actinide species for several hours under the given experimental conditions. Hence, structural parameters can be accurately derived by extended X-ray absorption fine structure (EXAFS) investigations. The coordination structure of oxygen atoms belonging to water ligands surrounding the actinide ions does not change with increasing pH value (approximately 11 O atoms at 2.42 A in the case of U(IV) at pH 1, 9 0 atoms at 2.52 A for Np(III) at pH 1.5, and 10 O atoms at 2.49 A for Pu(III) up to pH 3), indicating that hydrolysis reactions are suppressed under the given chemical conditions. (orig.)

  8. Investigation of annealed and metamict pyrochlore minerals by x-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Greegor, R.B.; Lytle, F.W.; Ewing, R.C.; Chakoumakos, B.C.; Lumpkin, G.R.

    1984-01-01

    Materials of the pyrochlore structure type exhibit a variety of interesting properties including phases capable of acting as hosts for actinides in radioactive wastes. Studies of curium doped gadolinium titanate phases (Gd 2 Ti 2 O 7 ) have been made which showed that the radiation damage ingrowth followed an exponential relationship. For the study reported here a series of synthetic pyrochlores were produced having the titanate phase with the general formula (RE) 2 Ti 2 O 7 , RE = Er, Y 2 , Gd 2 , Dy, La. Additionally a set of metamict (radiation damaged) pyrochlores was examined in both a natural and post temperature annealed state. Experiments were conducted on these samples using the Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Absorption Near Edge Structure (XANES) techniques. In summary, these studies show that in pyrochlore structure types the Ti-O cage undergoes changes due to radiation damage. The individual Ti-O bonds become more disordered which leads to a loss of short and long range order and, ultimately, to expansion of the bulk material. 2 refs., 2 figs

  9. X ray absorption fine structure of systems in the anharmonic limit

    Science.gov (United States)

    Mustredeleon, J.; Conradson, S. D.; Batistic, I.; Bishop, A. R.; Raistrick, I.; Jackson, W. E.; Brown, G. E.

    A new approach to the analysis of x-ray absorption fine structure (XAFS) data is presented. It is based on the use of radial distribution functions directly calculated from a single-particle ion Hamiltonian containing model potentials. The starting point of this approach is the statistical average of the XAFS for an atomic pair. This average can be computed using a radial distribution function (RDF), which can be expressed in terms of the eigenvalues and wavefunctions associated with the model potential. The pair potential describing the ionic motion is then expressed in terms of parameters that are determined by fitting this statistical average to the experimental XAFS spectrum. This approach allows the use of XAFS as a tool for mapping near-neighbor interatomic potentials, and allows the treatment of systems which exhibit strongly anharmonic potentials which can be treated by perturbative methods. Using this method we have analyzed the high temperature behavior of the oxygen contributions to the Fe K-edge XAFS in the ferrosilicate minerals andradite (Ca3Fe2Si3O12) and magnesiowustite (Mg(0.9)Fe(0.1)O). Using a temperature dependent anharmonic correction derived from these model compounds, we have found evidence for a local structural change in the Fe-O coordination environment upon melting of the geologically important mineral fayalite (Fe2SiO4). We have also employed this method to the study of the axial oxygen contributions to the polarized Cu K-edge XAFS on oriented samples of YBa2Cu3O7 and related compounds. From this study we find evidence for an axial oxygen-centered lattice distortion accompanying the superconducting phase transition and a correlation between this distortion and Tc. The relation of the observed lattice distortion to mechanisms of superconductivity is discussed.

  10. X-ray absorption fine structure of systems in the anharmonic limit

    International Nuclear Information System (INIS)

    Mustre de Leon, J.; Conradson, S.D.; Batistic, I.; Bishop, A.R.; Raistrick, I.; Jackson, W.E.; Brown, G.E.

    1991-01-01

    A new approach to the analysis of x-ray absorption fine structure (XAFS) data is presented. It is based on the use of radial distribution functions directly calculated from a single-particle ion hamiltonian containing model potentials. The starting point of this approach is the statistical average of the XAFS for an atomic pair. This average can be computed using a radial distribution function (RDF), which can be expressed in terms of the eigenvalues and wavefunctions associated with the model potential. The pair potential describing the ionic motion is then expressed in terms of parameters that are determined by fitting this statistical average to the experimental XAFS spectrum. This approach allow the use of XAFS as a tool for mapping near-neighbor interatomic potentials, and allows the treatment of systems which exhibit strongly anharmonic potentials which can be treated by perturbative methods. Using this method we have analyzed the high temperature behavior of the oxygen contributions to the Fe K-edge XAFS in the ferrosilicate minerals andradite (Ca 3 Fe 2 Si 3 O 12 ) and magnesiowustite (Mg 0.9 Fe 0.1 O). Using a temperature dependent anharmonic correction derived from these model compounds, we have found evidence for a local structural change in the Fe-O coordination environment upon melting of the geologically important mineral fayalite (Fe 2 SiO 4 ). We have also employed this method to the study of the axial oxygen contributions to the polarized Cu K-edge XAFS on oriented samples of YBa 2 Cu 3 O 7 and related compounds. From this study we find evidence for an axial oxygen-centered lattice distortion accompanying the superconducting phase transition and a correlation between this distortion and T c . The relation of the observed lattice distortion to mechanisms of superconductivity is discussed. 33 refs., 6 figs

  11. 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...

  12. Si K EDGE STRUCTURE AND VARIABILITY IN GALACTIC X-RAY BINARIES

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, Norbert S.; Corrales, Lia; Canizares, Claude R. [Kavli Institute for Astrophysics and Space Research, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)

    2016-08-10

    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{sup 22} cm{sup −2}. The observations were performed using the Chandra High Energy Transmission Grating Spectrometer. The Si K edge in all sources appears at an energy value of 1844 ± 0.001 eV. The edge exhibits significant substructure that can be described by a near edge absorption feature at 1849 ± 0.002 eV and a far edge absorption feature at 1865 ± 0.002 eV. Both of these absorption features appear variable with equivalent widths up to several mÅ. We can describe the edge structure using 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 indicate much higher values than expected from atomic silicon cross sections and interstellar medium abundances, and they appear consistent with predictions from silicate X-ray absorption and scattering. A comparison with models also indicates a preference for larger dust grain sizes. In many cases, we identify Si xiii resonance absorption and determine ionization parameters between log ξ = 1.8 and 2.8 and turbulent velocities between 300 and 1000 km s{sup −1}. This places the warm absorber in close vicinity of the X-ray binaries. In some data, we observe a weak edge at 1.840 keV, potentially from a lesser contribution of neutral atomic silicon.

  13. Redox Chemisty of Tantalum Clusters on Silica Characterized by X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nemana,S.; Gates, B.

    2006-01-01

    SiO{sub 2}-supported clusters of tantalum were synthesized from adsorbed Ta(CH{sub 2}Ph){sub 5} by treatment in H{sub 2} at 523 K. The surface species were characterized by X-ray absorption spectroscopy (extended X-ray absorption fine structure (EXAFS) spectroscopy and X-ray absorption near edge spectroscopy (XANES)) and ultraviolet-visible spectroscopy. The EXAFS data show that SiOO{sub 2}-supported tantalum clusters were characterized by a Ta-Ta coordination number of approximately 2, consistent with the presence of tritantalum clusters, on average. When these were reduced in H{sub 2} and reoxidized in O{sub 2}, the cluster nuclearity remained essentially unchanged, although reduction and oxidation occurred, respectively, as shown by XANES and UV-vis spectra; in the reoxidation, the tantalum oxidation state change was approximately two electronic charges per tritantalum cluster. The data demonstrate an analogy between the chemistry of group 5 metals on the SiO{sub 2} support and their chemistry in solution, as determined by the group of Cotton.

  14. The synergistic effects of carbon coating and micropore structure on the microwave absorption properties of Co/CoO nanoparticles.

    Science.gov (United States)

    Xie, Xiubo; Pang, Yu; Kikuchi, Hiroaki; Liu, Tong

    2016-11-09

    25 nm carbon-coated microporous Co/CoO nanoparticles (NPs) were synthesized by integrating chemical de-alloying and chemical vapor deposition (CVD) methods. The NPs possess micropores of 0.8-1.5 nm and display a homogeneous carbon shell of about 4 nm in thickness with a low graphitization degree. The saturation magnetization (M S ) and coercivity (H C ) of the NPs were 70.3 emu g -1 and 398.4 Oe, respectively. The microporous Co/CoO/C NPs exhibited enhanced microwave absorption performance with a minimum reflection coefficient (RC) of -78.4 dB and a wide absorption bandwidth of 8.1 GHz (RC ≤ -10 dB), larger than those of the nonporous counterparts of -68.3 dB and 5.8 GHz. The minimum RC values of the microporous Co/CoO/C NPs at different thicknesses were much smaller than the nonporous counterparts. The high microwave absorption mechanism of the microporous Co/CoO/C nanocomposite can be interpreted in terms of the interfacial polarization relaxation of the core/shell and micropore structures, the effective permittivity modification of the air in the micropores and the polarization relaxation of the defects in the low-graphitization carbon shell and the porous Co NPs. Our study demonstrates that the microporous Co/CoO/C nanocomposite is an efficient microwave absorber with high absorption intensity and wide absorption bandwidth.

  15. X-ray absorption studies of chlorine valence and local environments in borosilicate waste glasses

    International Nuclear Information System (INIS)

    McKeown, David A.; Gan, Hao; Pegg, Ian L.; Stolte, W.C.; Demchenko, I.N.

    2011-01-01

    Chlorine (Cl) is a constituent of certain types of nuclear wastes and its presence can affect the physical and chemical properties of silicate melts and glasses developed for the immobilization of such wastes. Cl K-edge X-ray absorption spectra (XAS) were collected and analyzed to characterize the unknown Cl environments in borosilicate waste glass formulations, ranging in Cl-content from 0.23 to 0.94 wt.%. Both X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) data for the glasses show trends dependent on calcium (Ca) content. Near-edge data for the Ca-rich glasses are most similar to the Cl XANES of CaCl 2 , where Cl - is coordinated to three Ca atoms, while the XANES for the Ca-poor glasses are more similar to the mineral davyne, where Cl is most commonly coordinated to two Ca in one site, as well as Cl and oxygen nearest-neighbors in other sites. With increasing Ca content in the glass, Cl XANES for the glasses approach that for CaCl 2 , indicating more Ca nearest-neighbors around Cl. Reliable structural information obtained from the EXAFS data for the glasses is limited, however, to Cl-Cl, Cl-O, and Cl-Na distances; Cl-Ca contributions could not be fit to the glass data, due to the narrow k-space range available for analysis. Structural models that best fit the glass EXAFS data include Cl-Cl, Cl-O, and Cl-Na correlations, where Cl-O and Cl-Na distances decrease by approximately 0.16 A as glass Ca content increases. XAS for the glasses indicates Cl - is found in multiple sites where most Cl-sites have Ca neighbors, with oxygen, and possibly, Na second-nearest neighbors. EXAFS analyses suggest that Cl-Cl environments may also exist in the glasses in minor amounts. These results are generally consistent with earlier findings for silicate glasses, where Cl - was associated with Ca 2+ and Na + in network modifier sites.

  16. Probing the CZTS/CdS heterojunction utilizing photoelectrochemistry and x-ray absorption spectroscopy

    Science.gov (United States)

    Turnbull, Matthew J.; Vaccarello, Daniel; Wong, Jonathan; Yiu, Yun Mui; Sham, Tsun-Kong; Ding, Zhifeng

    2018-04-01

    The importance of renewable resources is becoming more and more influential on research due to the depletion of fossil fuels. Cost-effective ways of harvesting solar energy should also be at the forefront of these investigations. Cu2ZnSnS4 (CZTS) solar cells are well within the frame of these goals, and a thorough understanding of how they are made and processed synthetically is crucial. The CZTS/CdS heterojunction was examined using photoelectrochemistry and synchrotron radiation (SR) spectroscopy. These tools provided physical insights into this interface that was formed by the electrophoretic deposition of CZTS nanocrystals and chemical bath deposition (CBD) of CdS for the respective films. It was discovered that CBD induced a change in the local and long range environment of the Zn in the CZTS lattice, which was detrimental to the photoresponse. X-ray absorption near-edge structures and extended X-ray absorption fine structures (EXAFSs) of the junction showed that this change was at an atomic level and was associated with the coordination of oxygen to zinc. This was confirmed through FEFF fitting of the EXAFS and through IR spectroscopy. It was found that this change in both photoresponse and the Zn coordination can be reversed with the use of low temperature annealing. Investigating CZTS through SR techniques provides detailed structural information of minor changes from the zinc perspective.

  17. Molecular characterization of copper in soils using X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Strawn, Daniel G.; Baker, Leslie L.

    2009-01-01

    Bioavailability of Cu in the soil is a function of its speciation. In this paper we investigated Cu speciation in six soils using X-ray absorption near edge structure (XANES), extended X-ray absorption fine structure (EXAFS), and synchrotron-based micro X-ray fluorescence (μ-XRF). The XANES and EXAFS spectra in all of the soils were the same. μ-XRF results indicated that the majority of the Cu particles in the soils were not associated with calcium carbonates, Fe oxides, or Cu sulfates. Principal component analysis and target transform of the XANES and EXAFS spectra suggested that Cu adsorbed on humic acid (HA) was an acceptable match. Thus it appears that Cu in all of the soils is primarily associated with soil organic matter (SOM). Theoretical fitting of the molecular structure in the soil EXAFS spectra revealed that the Cu in the soils existed as Cu atoms bound in a bidentate complex to O or N functional groups. - Copper speciation in six soils was investigated using XANES, EXAFS, and μ-XRF.

  18. Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

    International Nuclear Information System (INIS)

    Mizoguchi, Teruyasu

    2011-01-01

    In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated. (author)

  19. Experimental and theoretical study of electronic structure of aluminum in extreme conditions with X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Festa, Floriane

    2013-01-01

    Matter in extreme conditions belongs to Warm Dense Matter regime which lays between dense plasma regime and condensed matter. This regime is still not well known, indeed it is very complex to generate such plasma in the laboratory to get experimental data and validate models. The goal of this thesis is to study electronic structure of aluminum in extreme conditions with X-ray absorption spectroscopy. Experimentally aluminum has reached high densities and high temperatures, up to now unexplored. An X-ray source has also been generated to probe highly compressed aluminum. Two spectrometers have recorded aluminum absorption spectra and aluminum density and temperature conditions have been deduced thanks to optical diagnostics. Experimental spectra have been compared to ab initio spectra, calculated in the same conditions. The theoretical goal was to validate the calculation method in high densities and high temperatures regime with the study of K-edge absorption modifications. We also used absorption spectra to study the metal-non metal transition which takes place at low density (density ≤ solid density). This transition could be study with electronic structure modifications of the system. (author) [fr

  20. The influence of multiscale fillers reinforcement into impact resistance and energy absorption properties of polyamide 6 and polypropylene nanocomposite structures

    International Nuclear Information System (INIS)

    Silva, Francesco; Njuguna, James; Sachse, Sophia; Pielichowski, Krzysztof; Leszczynska, Agnieszka; Giacomelli, Marco

    2013-01-01

    Highlights: ► Significant improvement in PA composites impact resistance performance. ► Decrease in energy absorption capabilities of PP, this phenomenon is explained. ► Positive effects on mechanical and interphase properties of the matrix material. ► Transition from brittle to ductile fracture mode established. ► Two different toughening mechanisms were observed and explained. - Abstract: Three-phase composites (thermoplastic polymer, glass-fibres and nano-particles) were investigated as an alternative to two-phase (polymer and glass-fibres) composites. The effect of matrix and reinforcement material on the energy absorption capabilities of composite structures was studied in details in this paper. Dynamic and quasi-static axial collapse of conical structures was conducted using a high energy drop tower, as well as Instron universal testing machine. The impact event was recorded using a high-speed camera and the fracture surface was investigated with scanning electron microscopy (SEM). Attention was directed towards the relation between micro and macro fracture process with crack propagation mechanism and energy absorbed by the structure. The obtained results indicated an important influence of filler and matrix material on the energy absorption capabilities of the polymer composites. A significant increase in specific energy absorption (SEA) was observed in polyamide 6 (PA6) reinforced with nano-silica particles and glass-spheres, whereas addition of montmorillonite (MMT) caused a decrease in that property. On the other hand, very little influence of the secondary reinforcement on the energy absorption capabilities of polypropylene (PP) composites was found

  1. Extended x-ray absorption fine structure studies of amorphous and crystalline Si-Ge alloys with synchrotron radiation

    International Nuclear Information System (INIS)

    Kajiyama, Hiroshi

    1988-01-01

    Extended X-ray absorption fine structure (EXAFS) is a powerful probe to study the local structure around the atom of a specific element. In conventional EXAFS analysis, it has been known that reliable structures are obtained with the different values of absorption edge energy for different neighboring atoms. It is shown in this study that the Ge-K edge EXAFS resulting from the Ge-Ge and Ge-Si bonds in hydrogenated amorphous Si-Ge alloys was able to be excellently explained by a unique absorption edge energy value, provided that a newly developed formula based on the spherical wave function of photoelectrons is used. The microscopic structures of hydrogenated amorphous Si-Ge alloys and crystalline Si-Ge alloys have been determined using the EXAFS method. The lengths of Ge-Ge and Ge-Si bonds were constant throughout their entire composition range, and it was found that the length of Ge-Si bond was close to the average value of the bond lengths of both Ge and Si crystals. In crystalline Si-Ge alloys, it has been shown that the bonds relaxed completely, while the lattice constant varied monotonously with the composition. (Kako, I.)

  2. X-Ray K Absorption Edge Structures of Ligand Chlorine Ion in Some Cobalt Coordination Compounds

    Science.gov (United States)

    Obashi, Masayoshi; Matsukawa, Tokuo

    1983-03-01

    The X-ray Cl K absorption spectra in [Co(NH3)6]Cl3, [Co(NH3)5Cl]Cl2, trans-[Co(NH3)4Cl2]Cl and Cs2[CoCl4] are measured with a high-resolution vacuum two-crystal spectrometer. The spectra, except that of [Co(NH3)6]Cl3, show an extremely narrow absorption line at the absorption threshold. The result is interpreted on the basis of molecular orbital theory and it is proposed that the intensity of these narrow absorption lines depends on the chemical state between the cobalt and ligand chlorine ions. The narrow absorption line may well be attributed to transitions of the Cl 1s electron into the eg* antibonding orbitals having partially the 3p character of chlorine in [Co(NH3)5Cl]Cl2 and trans-[Co(NH3)4Cl2]Cl. In Cs2[CoCl4] it may be ascribed to the Cl 1s-t2* transitions.

  3. Sulfur K-edge absorption spectroscopy on selected biological systems

    International Nuclear Information System (INIS)

    Lichtenberg, Henning

    2008-07-01

    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 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.)

  4. Supporting Structure of the LSD Wave in an Energy Absorption Perspective

    International Nuclear Information System (INIS)

    Fukui, Akihiro; Hatai, Keigo; Cho, Shinatora; Arakawa, Yoshihiro; Komurasaki, Kimiya

    2008-01-01

    In Repetitively Pulsed (RP) Laser Propulsion, laser energy irradiated to a vehicle is converted to blast wave enthalpy during the Laser Supported Detonation (LSD) regime. Based on the measured post-LSD electron number density profiles by two-wavelength Mach Zehnder interferometer in a line-focusing optics, electron temperature and absorption coefficient were estimated assuming Local Thermal Equilibrium. A 10J/pulse CO 2 laser was used. As a result, laser absorption was found completed in the layer between the shock wave and the electron density peak. Although the LSD-termination timing was not clear from the shock-front/ionization-front separation in the shadowgraph images, there observed drastic changes in the absorption layer thickness from 0.2 mm to 0.5 mm and in the peak heating rate from 12-17x10 13 kW/m 3 to 5x10 13 kW/m 3 at the termination

  5. Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN

    Science.gov (United States)

    Guo, Xiaoyun; Chu, Wangsheng; Ma, Sixuan; Gong, Weimin; Benfatto, Maurizio; Hu, Tiandou; Xie, Yaning; Wu, ZiYu

    2006-11-01

    Peptide deformylase (PDF, EC 3.5.1.27) is essential for the normal growth of eubacterium but not for mammalians. Recently, PDF has been studied as a target for new antibiotics. In this paper, X-ray absorption spectroscopy was employed to determine the local structure around the zinc ion of PDF from Leptospira Interrogans in dry powder, because it is very difficult to obtain the crystallized sample of LiPDF. We performed X-ray absorption near edge structure (XANES) calculation and reconstructed successfully the local geometry of the active center, and the results from calculations show that a water molecule (Wat1) has moved towards the zinc ion and lies in the distance range to coordinate with the zinc ion weakly. In addition, the sensitivity of theoretical spectra to the different ligand bodies was evaluated in terms of goodness-of-fit.

  6. Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN

    Energy Technology Data Exchange (ETDEWEB)

    Guo Xiaoyun [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, 100049 Beijing (China); School of Life Science, Key Laboratory of Structural Biology, University of Science and Technology of China, 230026 Hefei, Anhui (China); Chu Wangsheng [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, 100049 Beijing (China); Department of Physics, University of Science and Technology of China, 230026 Hefei, Anhui (China); Ma Sixuan [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, 100049 Beijing (China); Gong Weimin [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, 100101 Beijing (China); Benfatto, Maurizio [Instituto 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, CAS, 100049 Beijing (China); Xie Yaning [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, 100049 Beijing (China); Wu Ziyu [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, CAS, 100049 Beijing (China) and Instituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, P.O. Box 13, 00044 Frascati (Italy)]. E-mail: wuzy@mail.ihep.ac.cn

    2006-11-15

    Peptide deformylase (PDF, EC 3.5.1.27) is essential for the normal growth of eubacterium but not for mammalians. Recently, PDF has been studied as a target for new antibiotics. In this paper, X-ray absorption spectroscopy was employed to determine the local structure around the zinc ion of PDF from Leptospira Interrogans in dry powder, because it is very difficult to obtain the crystallized sample of LiPDF. We performed X-ray absorption near edge structure (XANES) calculation and reconstructed successfully the local geometry of the active center, and the results from calculations show that a water molecule (Wat1) has moved towards the zinc ion and lies in the distance range to coordinate with the zinc ion weakly. In addition, the sensitivity of theoretical spectra to the different ligand bodies was evaluated in terms of goodness-of-fit.

  7. Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN

    International Nuclear Information System (INIS)

    Guo Xiaoyun; Chu Wangsheng; Ma Sixuan; Gong Weimin; Benfatto, Maurizio; Hu Tiandou; Xie Yaning; Wu Ziyu

    2006-01-01

    Peptide deformylase (PDF, EC 3.5.1.27) is essential for the normal growth of eubacterium but not for mammalians. Recently, PDF has been studied as a target for new antibiotics. In this paper, X-ray absorption spectroscopy was employed to determine the local structure around the zinc ion of PDF from Leptospira Interrogans in dry powder, because it is very difficult to obtain the crystallized sample of LiPDF. We performed X-ray absorption near edge structure (XANES) calculation and reconstructed successfully the local geometry of the active center, and the results from calculations show that a water molecule (Wat1) has moved towards the zinc ion and lies in the distance range to coordinate with the zinc ion weakly. In addition, the sensitivity of theoretical spectra to the different ligand bodies was evaluated in terms of goodness-of-fit

  8. Depth distribution of secondary phases in kesterite Cu2ZnSnS4 by angle-resolved X-ray absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    J. Just

    2017-12-01

    Full Text Available The depth distribution of secondary phases in the solar cell absorber material Cu2ZnSnS4 (CZTS is quantitatively investigated using X-ray Absorption Near Edge Structure (XANES analysis at the K-edge of sulfur at varying incidence angles. Varying information depths from several nanometers up to the full thickness is achieved. A quantitative profile of the phase distribution is obtained by a self-consistent fit of a multilayer model to the XANES spectra for different angles. Single step co-evaporated CZTS thin-films are found to exhibit zinc and copper sulfide secondary phases preferentially at the front or back interfaces of the film.

  9. Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC2N

    Science.gov (United States)

    Muramatsu, Yasuji

    Theoretical B K, C K and N K x-ray emission/absorption spectra of three possible graphitic-structured BC2N clusters are predicted based on the B2p-, C2p-, and N2p- density-of-states (DOS) calculated by discrete variational (DV)-X[alpha] molecular orbital calculations. Several prominent differences in DOS spectral features among BC2Ns, h-BN, and graphite are confirmed from comparison of calculated B2p-, C2p-, and N2p-DOS spectra. These variations in the spectra allow BC2N structures to be positively identified by high-resolution x-ray emission/absorption spectroscopy in the B K, C K, and N K regions.

  10. Solid state supramolecular structure of diketopyrrolopyrrole chromophores: correlating stacking geometry with visible light absorption

    OpenAIRE

    Pop, Flavia; Lewis, William; Amabilino, David B.

    2016-01-01

    Mono- and di-alkylated 1,4-diketo-3,6-dithiophenylpyrrolo[3-4-c]pyrrole derivatives (TDPPs) have been synthesised and their solid state packing and absorption properties have been correlated. In this library of compounds the bulkier substituents distort the geometry of the chromophores and shift the lowest energy absorption band as a consequence of reduced π–π stacking and inter-chromophore overlap. Longitudinal displacement of the conjugated core is affected by donor–acceptor intermolecular ...

  11. 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.

  12. Alternative difference analysis scheme combining R-space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy.

    Science.gov (United States)

    Zhan, Fei; Tao, Ye; Zhao, Haifeng

    2017-07-01

    Time-resolved X-ray absorption spectroscopy (TR-XAS), based on the laser-pump/X-ray-probe method, is powerful in capturing the change of the geometrical and electronic structure of the absorbing atom upon excitation. TR-XAS data analysis is generally performed on the laser-on minus laser-off difference spectrum. Here, a new analysis scheme is presented for the TR-XAS difference fitting in both the extended X-ray absorption fine-structure (EXAFS) and the X-ray absorption near-edge structure (XANES) regions. R-space EXAFS difference fitting could quickly provide the main quantitative structure change of the first shell. The XANES fitting part introduces a global non-derivative optimization algorithm and optimizes the local structure change in a flexible way where both the core XAS calculation package and the search method in the fitting shell are changeable. The scheme was applied to the TR-XAS difference analysis of Fe(phen) 3 spin crossover complex and yielded reliable distance change and excitation population.

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

    Science.gov (United States)

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

    2001-11-01

    An experimental search for variation in the fundamental coupling constants is strongly motivated by modern high-energy physics theories. Comparison of quasar (QSO) absorption-line spectra with laboratory spectra provides a sensitive probe for variability of the fine-structure constant, α, 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-α absorption systems. We also reanalyse our previous lower-redshift data and confirm our initial results. The constraints on α come from simultaneous fitting of absorption lines of subsets of the following species: Mgi, Mgii, Alii, Aliii, Siii, Crii, Feii, Niii and Znii. 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 [formmu2]0.5quote above is the raw value, not corrected for any of these systematic effects. The only significant systematic effects so far identified, if removed from our data, would lead to a more significant deviation of [formmu5]Δα/α from zero.

  14. Invisible structures in the X-ray absorption spectra of actinides

    NARCIS (Netherlands)

    Kvashnina, Kristina O.; De Groot, Frank M F

    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

  15. Tailoring defect structure and optical absorption of porous anodic aluminum oxide membranes

    International Nuclear Information System (INIS)

    Yan Hongdan; Lemmens, Peter; Wulferding, Dirk; Shi, Jianmin; Becker, Klaus Dieter; Lin, Chengtian; Lak, Aidin; Schilling, Meinhard

    2012-01-01

    Defects influence the optical and electronic properties of nanostructured materials that may be relevant for applications. In self-organized anodic aluminum oxide (AAO) templates we have investigated the effect of annealing, doping and nanoscale metal deposition. Optical absorption spectroscopy has been used as a sensitive probe for the defect density in AAO templates. The electronic spectra are found to be dominated by bands which originate from oxygen-deficient color centers (F + , F and F 2 ). In annealing studies, the integrated absorption of the bands changes non-monotonically with annealing temperature and annealing time. This demonstrates that the concentration of defects can be optimized to tailor the optical properties of the AAO. Metallic Au wires are deposited in the template to establish a plasmonic template or array. The investigations provide an interesting insight into the interplay of reactivity and diffusivity on nanoscales. - Highlights: ► Preparation of metal wire arrays in oxide templates with tailored plasmonic properties. ► Oxygen defects are characterized using optical absorption and fluorescence. ► Optical absorption spectra are assigned to energy levels of oxygen vacancies (color centers). ► Annealing and electrodeposition of Au wires minimize defects maintaining the morphology.

  16. 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 that...

  17. Laser Absorption and Energy Transfer in Foams of Various Pore Structures and Chemical Compositions,

    Czech Academy of Sciences Publication Activity Database

    Limpouch, J.; Borisenko, N.G.; Demchenko, N. N.; Gus´kov, S.Y.; Kasperczuk, A.; Khalenkov, A.M.; Kondrashov, V. N.; Krouský, Eduard; Kuba, J.; Mašek, Karel; Merkul´ev, A.Y.; Nazarov, W.; Pisarczyk, P.; Pisarczyk, T.; Pfeifer, Miroslav; Renner, Oldřich; Rozanov, V. B.

    2006-01-01

    Roč. 133, - (2006), s. 457-459 ISSN 1155-4339 R&D Projects: GA MŠk(CZ) LC528 Grant - others:INTAS(XE) 01-0572 Institutional research plan: CEZ:AV0Z10100523 Keywords : laser absorption * energy transfer * foam Subject RIV: BH - Optics, Masers, Lasers Impact factor: 0.315, year: 2006

  18. Band gap engineering of tandem structured CIGS compound absorption layer fabricated by sputtering and selenization

    Energy Technology Data Exchange (ETDEWEB)

    Kang, San; Sharma, Rahul; Sim, Jae-Kwan [Semiconductor Materials Processing Laboratory, School of Advanced Materials Engineering, College of Engineering, Research Center for Advanced Materials Development (RCAMD), Chonbuk National University, Deokjin-dong 664-14, Jeonju 561-756 (Korea, Republic of); Lee, Cheul-Ro, E-mail: crlee7@jbnu.ac.kr [Semiconductor Materials Processing Laboratory, School of Advanced Materials Engineering, College of Engineering, Research Center for Advanced Materials Development (RCAMD), Chonbuk National University, Deokjin-dong 664-14, Jeonju 561-756 (Korea, Republic of)

    2013-06-25

    Highlights: ► Systematic band gap engineering to fabricate tandem Cu(In,Ga)Se{sub 2} absorption layers. ► XRD shows prominent (1 1 2) reflection shift for attributed CIS, CIGS, and CGS phases. ► Optical transmittance and reflectance spectrum are improved towards infrared region. ► The Cu/In + Ga and Ga/In + Ga effect is matched with highest efficient solar cell. ► Tandem CIS/CIGS/CGS layer, the band gap is increased from 1.15 to 2.06 eV. -- Abstract: Band gap engineering was executed to fabricate a multi-junction stacked i.e. tandem Cu(In,Ga)Se{sub 2} (CIGS) absorption layer. The CIGS absorption layers consist of multi-junction stacked CIS/CIGS/CGS thin films from bottom to top with increasing band gap. Tandem CIGS layers were fabricated by using three precursor of CuIn, In/CuGa/In, and CuGa onto the Mo coated soda-lime glass (SLG) by the sequential sputtering of CuIn, CuGa, and In targets. The CIG precursors were converted into CIGS absorption thin film by selenization process. From the X-ray diffraction (XRD) pattern of CIS/CIGS/CGS tandem layer, with the prominent peak shift for (1 1 2) reflections was attributed to the individual CIS, CIGS, and CGS phases at 26.76°, 27.15°, and 27.65° diffraction angles, respectively. The morphologies and atomic (at%) composition uniformity onto the surface and along the depth were extensively analyzed with field effect scanning electron microscope (FESEM) attached energy dispersive spectroscopy (EDS) and secondary ion mass spectroscopy (SIMS). The optical properties such as transmittance, reflectance and absorbance were found to improve in the infrared region for all the tandem CIGS layers. Near the fundamental absorption edge, the absorption coefficient was approached to 10{sup 5} cm{sup −1} for CIS/CIGS/CGS tandem layer. The straight-line behavior indicates that the films have a direct band gap. The band gap was found to increase from 1.15 to 1.74 eV with the Ga-grading along the depth of individual CIS, CIGS

  19. Band gap engineering of tandem structured CIGS compound absorption layer fabricated by sputtering and selenization

    International Nuclear Information System (INIS)

    Kang, San; Sharma, Rahul; Sim, Jae-Kwan; Lee, Cheul-Ro

    2013-01-01

    Highlights: ► Systematic band gap engineering to fabricate tandem Cu(In,Ga)Se 2 absorption layers. ► XRD shows prominent (1 1 2) reflection shift for attributed CIS, CIGS, and CGS phases. ► Optical transmittance and reflectance spectrum are improved towards infrared region. ► The Cu/In + Ga and Ga/In + Ga effect is matched with highest efficient solar cell. ► Tandem CIS/CIGS/CGS layer, the band gap is increased from 1.15 to 2.06 eV. -- Abstract: Band gap engineering was executed to fabricate a multi-junction stacked i.e. tandem Cu(In,Ga)Se 2 (CIGS) absorption layer. The CIGS absorption layers consist of multi-junction stacked CIS/CIGS/CGS thin films from bottom to top with increasing band gap. Tandem CIGS layers were fabricated by using three precursor of CuIn, In/CuGa/In, and CuGa onto the Mo coated soda-lime glass (SLG) by the sequential sputtering of CuIn, CuGa, and In targets. The CIG precursors were converted into CIGS absorption thin film by selenization process. From the X-ray diffraction (XRD) pattern of CIS/CIGS/CGS tandem layer, with the prominent peak shift for (1 1 2) reflections was attributed to the individual CIS, CIGS, and CGS phases at 26.76°, 27.15°, and 27.65° diffraction angles, respectively. The morphologies and atomic (at%) composition uniformity onto the surface and along the depth were extensively analyzed with field effect scanning electron microscope (FESEM) attached energy dispersive spectroscopy (EDS) and secondary ion mass spectroscopy (SIMS). The optical properties such as transmittance, reflectance and absorbance were found to improve in the infrared region for all the tandem CIGS layers. Near the fundamental absorption edge, the absorption coefficient was approached to 10 5 cm −1 for CIS/CIGS/CGS tandem layer. The straight-line behavior indicates that the films have a direct band gap. The band gap was found to increase from 1.15 to 1.74 eV with the Ga-grading along the depth of individual CIS, CIGS, and CGS thin films

  20. 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.

  1. 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

    International Nuclear Information System (INIS)

    Fan, Jian-Xin; Wang, Yu-Jun; Liu, Cun; Wang, Li-Hua; Yang, Ke; Zhou, Dong-Mei; Li, Wei; Sparks, Donald L.

    2014-01-01

    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

  2. Effects of proton irradiation on structure of NdFeB permanent magnets studied by X-ray diffraction and X-ray absorption fine structure

    International Nuclear Information System (INIS)

    Yang, L.; Zhen, L.; Xu, C.Y.; Sun, X.Y.; Shao, W.Z.

    2011-01-01

    The effects of proton irradiation on the structure of NdFeB permanent magnet were investigated by X-ray diffraction and X-ray absorption fine structure (XAFS). The results reveal that proton irradiation has no effect on the long-range structure, but significantly affects the atomic local structure of the NdFeB magnet. The alignment degree of the magnet decreases and the internal stress of the lattice increases after proton irradiation. XAFS results show that the coordination number of Fe-Nd in the first neighboring coordination shell of the Fe atoms decreases and the disorder degree increases.

  3. Effects of proton irradiation on structure of NdFeB permanent magnets studied by X-ray diffraction and X-ray absorption fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Yang, L. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Zhen, L., E-mail: lzhen@hit.edu.c [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Xu, C.Y.; Sun, X.Y.; Shao, W.Z. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China)

    2011-01-15

    The effects of proton irradiation on the structure of NdFeB permanent magnet were investigated by X-ray diffraction and X-ray absorption fine structure (XAFS). The results reveal that proton irradiation has no effect on the long-range structure, but significantly affects the atomic local structure of the NdFeB magnet. The alignment degree of the magnet decreases and the internal stress of the lattice increases after proton irradiation. XAFS results show that the coordination number of Fe-Nd in the first neighboring coordination shell of the Fe atoms decreases and the disorder degree increases.

  4. Structures of sub-monolayered silicon carbide films

    International Nuclear Information System (INIS)

    Baba, Y.; Sekiguchi, T.; Shimoyama, I.; Nath, Krishna G.

    2004-01-01

    The electronic and geometrical structures of silicon carbide thin films are presented. The films were deposited on graphite by ion-beam deposition using tetramethylsilane (TMS) as an ion source. In the Si K-edge near-edge X-ray absorption fine structure (NEXAFS) spectra for sub-monolayered film, sharp peaks due to the resonance from Si 1s to π*-like orbitals were observed, suggesting the existence of Si=C double bonds. On the basis of the polarization dependencies of the Si 1s → π* peak intensities, it is elucidated that the direction of the π*-like orbitals is just perpendicular to the surface. We conclude that the sub-monolayered SiC x film has a flat-lying hexagonal structure of which configuration is analogous to the single sheet of graphite

  5. Complementary information on CdSe/ZnSe quantum dot local structure from extended X-ray absorption fine structure and diffraction anomalous fine structure measurements

    International Nuclear Information System (INIS)

    Piskorska-Hommel, E.; Holý, V.; Caha, O.; Wolska, A.; Gust, A.; Kruse, C.; Kröncke, H.; Falta, J.; Hommel, D.

    2012-01-01

    The extended X-ray absorption fine structure (EXAFS) and diffraction anomalous fine structure (DAFS) have been applied to investigate a local structure for the CdSe/ZnSe quantum dots grown by molecular beam epitaxy (MBE) and migration-enhanced epitaxy (MEE). The aim was to study the intermixing of Cd and Zn atoms, chemical compositions and strain induced by cap-layer. The EXAFS at the Cd K-edge and DAFS at the Se K-edge proved the intermixing of Cd and Zn atoms. The distances Cd–Se (2.61 Å) found from EXAFS and DAFS analysis for h 1 region is closer to that in bulk CdSe (2.62 Å). The DAFS analysis revealed the differences in the local structure in two investigated regions (i.e. different iso-strain volumes) on the quantum dots. It was found that the investigated areas differ in the Cd concentration. To explain the experimental results the theoretical calculation based on a full valence-force field (VFF) model was performed. The theoretical VFF model fully explains the experimental data.

  6. 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.

  7. Contrasting phytoplankton community structure and associated light absorption characteristics of the western Bay of Bengal

    Digital Repository Service at National Institute of Oceanography (India)

    Pandi, S.R.; Kiran, R.; Sarma, N.S.; Srikanth, A.S.; Sarma, V.V.S.S.; Krishna, M.S.; Bandyopadhyay, D.; Prasad, V.R.; Acharyya, T.; Reddy, K.G.

    (Blough and Del Vecchio 2002). CDOM absorption decreases exponentially with increasing wavelength and can be modelled by an exponential decay curve: a(λ) = a(λo) e-S(λ-λo) . . . eq. (2), where a(λ) is the absorption coefficient at wavelength λ, λ0 is a....0001). The mean slope of the conservative aCDOM(440) samples is 0.0143 ± 0.0019 nm-1, close to the global average of 0.014 nm-1 (Del Castillo et al. 2000, S300-700). The meanS300-500 of the subgroup of anomalously higher aCDOM(440) samples (T3 and T4) was lower...

  8. Proton emission from resonant laser absorption and self-focusing effects from hydrogenated structures

    Czech Academy of Sciences Publication Activity Database

    Cutroneo, M.; Torrisi, L.; Margarone, Daniele; Picciotto, A.

    2013-01-01

    Roč. 272, May (2013), s. 50-54 ISSN 0169-4332 R&D Projects: GA MŠk EE.2.3.20.0087 Grant - others:OP VK 2 LaserGen(XE) CZ.1.07/2.3.00/20.0087 Institutional support: RVO:68378271 Keywords : resonant absorption * self-focusing * Thomson parabola * spectrometer Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 2.538, year: 2013

  9. 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.

  10. Structural study on Ni nanowires in an anodic alumina membrane by using in situ heating extended x-ray absorption fine structure and x-ray diffraction techniques

    International Nuclear Information System (INIS)

    Cai Quan; Chen Xing; Chen Zhongjun; Wang Wei; Mo Guang; Wu Zhonghua; Zhang Junxi; Zhang Lide; Pan Wei

    2008-01-01

    Polycrystalline Ni nanowires have been prepared by electrochemical deposition in an anodic alumina membrane template with a nanopore size of about 60 nm. In situ heating extended x-ray absorption fine structure and x-ray diffraction techniques are used to probe the atomic structures. The nanowires are identified as being mixtures of nanocrystallites and amorphous phase. The nanocrystallites have the same thermal expansion coefficient, of 1.7 x 10 -5 K -1 , as Ni bulk; however, the amorphous phase has a much larger thermal expansion coefficient of 3.5 x 10 -5 K -1 . Details of the Ni nanowire structures are discussed in this paper

  11. Fluorescence detection of white-beam X-ray absorption anisotropy: towards element-sensitive projections of local atomic structure

    International Nuclear Information System (INIS)

    Korecki, P.; Tolkiehn, M.; Dąbrowski, K. M.; Novikov, D. V.

    2011-01-01

    A method for a direct measurement of X-ray projections of the atomic structure is described. Projections of the atomic structure around Nb atoms in a LiNbO 3 single crystal were obtained from a white-beam X-ray absorption anisotropy pattern detected using Nb K fluorescence. Projections of the atomic structure around Nb atoms in a LiNbO 3 single crystal were obtained from a white-beam X-ray absorption anisotropy (XAA) pattern detected using Nb K fluorescence. This kind of anisotropy results from the interference of X-rays inside a sample and, owing to the short coherence length of a white beam, is visible only at small angles around interatomic directions. Consequently, the main features of the recorded XAA corresponded to distorted real-space projections of dense-packed atomic planes and atomic rows. A quantitative analysis of XAA was carried out using a wavelet transform and allowed well resolved projections of Nb atoms to be obtained up to distances of 10 Å. The signal of nearest O atoms was detected indirectly by a comparison with model calculations. The measurement of white-beam XAA using characteristic radiation indicates the possibility of obtaining element-sensitive projections of the local atomic structure in more complex samples

  12. 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.

  13. Structure of alumina supported vanadia catalysts for oxidative dehydrogenation of propane prepared by flame spray pyrolysis

    DEFF Research Database (Denmark)

    Høj, Martin; Jensen, Anker Degn; Grunwaldt, Jan-Dierk

    2013-01-01

    .%. The catalysts were subsequently characterized by BET surface area, X-ray diffraction (XRD), Raman, UV–vis diffuse reflectance and X-ray absorption spectroscopy (XAS) as well as measurement of the catalytic performance. The catalysts had specific surface areas from 143 to 169 m2/g corresponding to average......A series of five vanadia on alumina catalysts for oxidative dehydrogenation of propane to propene were synthesized by flame spray pyrolysis (FSP) using vanadium(III)acetylacetonate and aluminium(III)acetylacetonate dissolved in toluene as precursors. The vanadium loading was 2, 3, 5, 7.5 and 10wt...... X-ray absorption near edge structure (XANES) spectroscopy showed that the vanadia can be reduced when operating at low oxygen concentrations. The catalyst performance was determined in fixed bed reactors with an inlet gas composition of C3H8/O2/N2=5/25/70. The main products were propene, CO and CO2...

  14. 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.

  15. Light Absorption by Suspended Particles in the Red Sea: Effect of Phytoplankton Community Size Structure and Pigment Composition

    Science.gov (United States)

    Kheireddine, Malika; Ouhssain, Mustapha; Organelli, Emanuele; Bricaud, Annick; Jones, Burton H.

    2018-02-01

    The light absorption properties of phytoplankton (aph(λ)) and nonalgal particles (anap(λ)) associated with phytoplankton pigments were analyzed across the Red Sea, in the upper 200 m depth, between October 2014 and August 2016. The contribution by nonalgal particles to the total particulate light absorption (aph(λ) + anap(λ)) was highly variable (23 ± 17% at 440 nm) and no relationship between anap(440) and chlorophyll a concentration, [TChl a], was observed. Phytoplankton-specific phytoplankton absorption coefficients at 440 and 676 nm for a given [TChl a], aph*(440), and aph∗(676) were slightly higher than those derived from average relationships for open ocean waters within the surface layer as well as along the water column. Variations in the concentration of photosynthetic and photoprotective pigments were noticeable by changes in phytoplankton community size structure as well as in aph∗(λ). This study revealed that a higher proportion of picophytoplankton and an increase in photoprotective pigments (mainly driven by zeaxanthin) tended to be responsible for the higher aph∗(λ) values found in the Red Sea as compared to other oligotrophic regions with similar [TChl a]. Understanding this variability across the Red Sea may help improve the accuracy of biogeochemical parameters, such as [TChl a], derived from in situ measurements and ocean color remote sensing at a regional scale.

  16. Light Absorption by Suspended Particles in the Red Sea: Effect of Phytoplankton Community Size Structure and Pigment Composition

    KAUST Repository

    Kheireddine, Malika

    2018-01-10

    The light absorption properties of phytoplankton (aph(λ)) and non-algal particles (anap(λ)) associated with phytoplankton pigments were analyzed across the Red Sea, in the upper 200 m depth, between October 2014 and August 2016. The contribution by non-algal particles to the total particulate light absorption (aph(λ)+ anap(λ)) was highly variable (23 ± 17% at 440 nm) and no relationship between anap(440) and chlorophyll a concentration, [TChl a], was observed. Phytoplankton specific phytoplankton absorption coefficients at 440 and 676 nm for a given [TChl a], aph*(440) and aph*(676), were slightly higher than those derived from average relationships for open ocean waters within the surface layer as well as along the water column. Variations in the concentration of photosynthetic and photoprotective pigments were noticeable by changes in phytoplankton community size structure as well as in aph*(λ). This study revealed that a higher proportion of picophytoplankton and an increase in photoprotective pigments (mainly driven by zeaxanthin) tended to be responsible for the higher aph*(λ) values found in the Red Sea as compared to other oligotrophic regions with similar [TChl a]. Understanding this variability across the Red Sea may help improve the accuracy of biogeochemical parameters, such as [TChl a], derived from in situ measurements and ocean color remote sensing at a regional scale.

  17. Light Absorption by Suspended Particles in the Red Sea: Effect of Phytoplankton Community Size Structure and Pigment Composition

    KAUST Repository

    Kheireddine, Malika; Ouhssain, Mustapha; Organelli, Emanuele; Bricaud, Annick; Jones, Burton

    2018-01-01

    The light absorption properties of phytoplankton (aph(λ)) and non-algal particles (anap(λ)) associated with phytoplankton pigments were analyzed across the Red Sea, in the upper 200 m depth, between October 2014 and August 2016. The contribution by non-algal particles to the total particulate light absorption (aph(λ)+ anap(λ)) was highly variable (23 ± 17% at 440 nm) and no relationship between anap(440) and chlorophyll a concentration, [TChl a], was observed. Phytoplankton specific phytoplankton absorption coefficients at 440 and 676 nm for a given [TChl a], aph*(440) and aph*(676), were slightly higher than those derived from average relationships for open ocean waters within the surface layer as well as along the water column. Variations in the concentration of photosynthetic and photoprotective pigments were noticeable by changes in phytoplankton community size structure as well as in aph*(λ). This study revealed that a higher proportion of picophytoplankton and an increase in photoprotective pigments (mainly driven by zeaxanthin) tended to be responsible for the higher aph*(λ) values found in the Red Sea as compared to other oligotrophic regions with similar [TChl a]. Understanding this variability across the Red Sea may help improve the accuracy of biogeochemical parameters, such as [TChl a], derived from in situ measurements and ocean color remote sensing at a regional scale.

  18. Crystalline and electronic structure of epitaxial γ-Al2O3 films

    International Nuclear Information System (INIS)

    Wu, Huiyan; Lu, Dawei; Zhu, Kerong; Xu, Guoyong; Wang, Hu

    2013-01-01

    Epitaxial γ-Al 2 O 3 films were fabricated on SrTiO 3 (1 0 0) substrates using pulsed laser deposition (PLD) technique. The high quality of epitaxial growth γ-Al 2 O 3 films was confirmed by X-ray diffraction (XRD). Atomic force microscopy (AFM) images indicated the smooth surfaces and the step-flow growth of the films. In order to illuminate the electronic properties and the local structure of the epitaxial γ-Al 2 O 3 , we experimentally measured the X-ray absorption near-edge structure (XANES) spectrum at the O K-edge and compared the spectrum with the theoretical simulations by using various structure models. Our results based on XANES spectrum analysis indicated that the structure of the epitaxial γ-Al 2 O 3 film was a defective spinel with Al vacancies, which prefer to be located at the octahedral sites

  19. Unraveling the atomic structure of biogenic silica: evidence of the structural association of Al and Si in diatom frustules

    Science.gov (United States)

    Gehlen, M.; Beck, L.; Calas, G.; Flank, A.-M.; Van Bennekom, A. J.; Van Beusekom, J. E. E.

    2002-05-01

    We used X-ray absorption spectroscopy at the Al K-edge to investigate the atomic structure of biogenic silica and to assess the effect of Al on its crystal chemistry. Our study provides the first direct evidence for a structural association of Al and Si in biogenic silica. In samples of cultured diatoms, Al is present exclusively in fourfold coordination. The location and relative intensity of X-ray absorption near-edge structure (XANES) features suggests the structural insertion of tetrahedral Al inside the silica framework synthesized by the organism. In diatom samples collected in the marine environment, Al is present in mixed six- and fourfold coordination. The relative intensity of XANES structures indicates the coexistence of structural Al with a clay component, which most likely reflects sample contamination by adhering mineral particles. Extended X-ray absorption fine structure spectroscopy has been used to get Al-O distances in biogenic silica of cultured diatoms, confirming a tetrahedral coordination. Because of its effect on solubility and reaction kinetics of biogenic silica, the structural association between Al and biogenic silica at the stage of biosynthesis has consequences for the use of sedimentary biogenic silica as an indicator of past environmental conditions.

  20. Achieving the interfacial polarization on C/Fe3C heterojunction structures for highly efficient lightweight microwave absorption.

    Science.gov (United States)

    Zhang, Yanan; Liu, Wei; Quan, Bin; Ji, Guangbin; Ma, Jianna; Li, Daoran; Meng, Wei

    2017-12-15

    Design of dielectric/magnetic heterostructure and multiple interfaces is a challenge for the microwave absorption. Thus, in this study, a novel C/Fe 3 C nanocomposites have been fabricated by annealing the precursors obtained by the facile chemical blowing of polyvinyl pyrrolidone (PVP) and Fe(NO 3 ) 3 ·9H 2 O. By changing the content of Fe(NO 3 ) 3 ·9H 2 O, the honeycomb-like structure with scads of pores and electromagnetic parameters could be successfully tailored. When the addition of Fe(NO 3 ) 3 ·9H 2 O is ranging from 1 to 2g, honeycomb-structured nanocomposites possess high performance microwave absorption when mixed with 90wt% paraffin. The minimal reflection loss is -37.4dB at 13.6GHz and effective bandwidth can reach to 5.6GHz when the thickness is 2.0mm, indicating its great potential in microwave absorbing field. Its outstanding microwave performance is tightly related to the porous structure and substantial interface such as carbon/air and carbon/Fe 3 C, which are in favor of the impedance matching and interfacial polarization. Thus, our study may provide a good reference for the facile synthesis of light-weight carbon-based nanocomposites with effective interfacial polarization. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. 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.

  2. A cell for extended x-ray absorption fine structure studies of oxygen sensitive products of redox reactions

    International Nuclear Information System (INIS)

    Furenlid, L.R.; Renner, M.W.; Fajer, J.

    1990-01-01

    We describe a cell suitable for extended x-ray absorption fine structure (EXAFS) studies of oxygen and/or water sensitive products of redox reactions. The cell utilizes aluminized Mylar windows that are transparent to x rays, provide low gas permeability, and allow vacuum to be maintained in the cell. The windows are attached to the glassware with an epoxy that resists attack by common organic solvents. Additional side arms allow multiple spectroscopic probes of the same sample under anaerobic and anhydrous conditions

  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. Higher‐order mode absorption measurement of X-band choke-mode cavities in a radial line structure

    International Nuclear Information System (INIS)

    Zha, Hao; Shi, Jiaru; Wu, Xiaowei; Chen, Huaibi

    2016-01-01

    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.

  5. Hyperfine structure of 147,149Sm measured using saturated absorption spectroscopy in combination with resonance-ionization mass spectroscopy

    International Nuclear Information System (INIS)

    Park, Hyunmin; Lee, Miran; Rhee, Yongjoo

    2003-01-01

    The hyperfine structures of four levels of the Sm isotopes have been measured by means of diode-laser-based Doppler-free saturated absorption spectroscopy in combination with a diode-laser-initiated resonance-ionization mass spectroscopy. It was demonstrated that combining the two spectroscopic methods was very effective for the identification and accurate measurement of the spectral lines of atoms with several isotopes, such as the rare-earth elements. From the obtained spectra, the hyperfine constants A and B for the odd-mass isotopes 147 Sm and 149 Sm were determined for four upper levels of the studied transitions.

  6. 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

  7. Fe K-Edge X-ray absorption near-edge spectroscopy (XANES) and X-ray diffraction (XRD) analyses of LiFePO4 and its base materials

    Science.gov (United States)

    Latif, C.; Negara, V. S. I.; Wongtepa, W.; Thamatkeng, P.; Zainuri, M.; Pratapa, S.

    2018-03-01

    XANES analysis has been performed with the aim of knowing the Fe oxidation state in a synthesized LiFePO4 and its base materials. XANES measurements were performed at SLRI on energy around Fe K-edge. An XRD analysis has also been performed with the aim of knowing the phase composition, lattice parameters and crystallite size of the LiFePO4 as well as the base materials. From the XRD analysis, it was found that the dominating phase in the iron sand sample was Fe3O4 and the only phase found after calcination was LiFePO4. The latter phase exhibited crystallite size of 100 nm and lattice parameters a = 10.169916 Å, b = 5.919674 Å, c = 4.627893 Å. Qualitative analysis of XANES data revealed that the oxidation number of Fe in the sample before calcination was greater than that after calcination and Fe in the natural iron sand, indicated by the E0 values of 7129.2 eV, 7120.6 eV and 7124.4 eV respectively.

  8. Origin of improved scintillation efficiency in (Lu,Gd).sub.3./sub.(Ga,Al).sub.5./sub.O.sub.12./sub.:Ce multicomponent garnets: an X-ray absorption near edge spectroscopy (XANES) study

    Czech Academy of Sciences Publication Activity Database

    Wu, Y.; Luo, J.; Nikl, Martin; Ren, G.

    2014-01-01

    Roč. 2, č. 1 (2014), "012101-1"-"012101-8" ISSN 2166-532X R&D Projects: GA MŠk LH12185 Institutional support: RVO:68378271 Keywords : scintillator * multicomponent garnet * Ce 4+ * XANES Subject RIV: BM - Solid Matter Physics ; Magnetism

  9. X-ray absorption near-edge spectroscopy study of Mn and Co valence states in LaMn.sub.1-x./sub.Co.sub.x./sub.O.sub.3./sub.(x=0–1)

    Czech Academy of Sciences Publication Activity Database

    Sikora, M.; Kapusta, Cz.; Knížek, Karel; Jirák, Zdeněk; Autret, C.; Borowiec, M.; Oates, C.J.; Procházka, V.; Rybicki, D.; Zajac, D.

    2006-01-01

    Roč. 73, č. 9 (2006), 094426/1-094426/5 ISSN 1098-0121 R&D Projects: GA ČR(CZ) GA202/06/0051 EU Projects: European Commission(XE) HPRN-CT-2002-00293 - SCOOTMO; European Commission(XE) FP6 Program:FP5 Institutional research plan: CEZ:AV0Z10100521 Keywords : XANES * manganese and cobalt perovskites Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.107, year: 2006

  10. Structure of Co-Doped Alq3 thin films investigated by grazing incidence X-ray absorption fine structure and Fourier transform infrared spectroscopy.

    Science.gov (United States)

    Lin, Liang; Pang, Zhiyong; Fang, Shaojie; Wang, Fenggong; Song, Shumei; Huang, Yuying; Wei, Xiangjun; Yu, Haisheng; Han, Shenghao

    2011-02-10

    The structural properties of Co-doped tris(8-hydroxyquinoline)aluminum (Alq(3)) have been studied by grazing incidence X-ray absorption fine structure (GIXAFS) and Fourier transform infrared spectroscopy (FTIR). GIXAFS analysis suggests that there are multivalent Co-Alq(3) complexes and the doped Co atoms tend to locate at the attraction center with respect to N and O atoms and bond with them. The FTIR spectra indicate that the Co atoms interact with the meridional (mer) isomer of Alq(3) rather than forming inorganic compounds.

  11. New insight on the local structure of Cu2+ ion in the solution of CuBr2 by EXAFS studies

    International Nuclear Information System (INIS)

    Yu Meijuan; Chu Wangsheng; Chen Xing; Wu Ziyu

    2009-01-01

    CuBr 2 solutions at different concentrations were studied by extended X-ray absorption fine structure (EXAFS) at the Cu K edge. In the saturated solution Cu 2+ ions have chemical bonds with 3.0 oxygen atoms and 0.9 Br ion at about 1.96 A and 2.42 A, respectively. It indicates that the CuBr 4 -2 configuration exists with a ratio of 25% under this condition. In the dilute solutions no evidence of Br ions contributions in the first shell around Cu 2+ ions occurs. The almost identical X-ray absorption near edge structure (XANES) and EXAFS characters address similar local environments around Cu 2+ in agreement with results of the EXAFS fit taking into account only the contributions of Cu-O bonds.

  12. New insight on the local structure of Cu{sup 2+} ion in the solution of CuBr{sub 2} by EXAFS studies

    Energy Technology Data Exchange (ETDEWEB)

    Yu Meijuan; Chu Wangsheng; Chen Xing; Wu Ziyu, E-mail: wuzy@ustc.edu.c [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049 (China)

    2009-11-15

    CuBr{sub 2} solutions at different concentrations were studied by extended X-ray absorption fine structure (EXAFS) at the Cu K edge. In the saturated solution Cu{sup 2+} ions have chemical bonds with 3.0 oxygen atoms and 0.9 Br ion at about 1.96 A and 2.42 A, respectively. It indicates that the CuBr{sub 4}{sup -2} configuration exists with a ratio of 25% under this condition. In the dilute solutions no evidence of Br ions contributions in the first shell around Cu{sup 2+} ions occurs. The almost identical X-ray absorption near edge structure (XANES) and EXAFS characters address similar local environments around Cu{sup 2+} in agreement with results of the EXAFS fit taking into account only the contributions of Cu-O bonds.

  13. 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.

  14. Enabling liquid solvent structure analysis using hard x-ray absorption spectroscopy with a transferrable microfluidic reactor

    Science.gov (United States)

    Zheng, Jian; Zhang, Wei; Wang, Feng; Yu, Xiao-Ying

    2018-05-01

    In this paper, a vacuum compatible microfluidic device, system for analysis at the liquid vacuum interface, is integrated to hard x-ray absorption spectroscopy to obtain the local structure of K3[Fe(CN)6] in aqueous solutions with three concentrations of 0.5 M, 0.05 M, and 0.005 M. The solutions were sealed in a microchannel 500 µm wide and 300 µm deep in a portable microfluidic device. The Fe K-edge x-ray absorption spectra indicate a presence of Fe(III) in the complex in water, with an octahedral geometry coordinated with 6 C atoms in the first shell with a distance of ~1.92 Å and 6 N atoms in the second shell with a distance of ~3.10 Å. Varying the concentration has no observable influence on the structure of K3[Fe(CN)6]. Our results demonstrate the feasibility of using microfluidic based liquid cells in large synchrotron facilities. Using portable microfludic reactors provides a viable approach to enable multifaceted measurements of liquids in the future.

  15. Enabling liquid solvent structure analysis using hard x-ray absorption spectroscopy with a transferrable microfluidic reactor

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Jian; Zhang, Wei; Wang, Feng; Yu, Xiao-Ying

    2018-04-11

    In this paper, a vacuum compatible microfluidic device, System for Analysis at the Liquid Vacuum Interface (SALVI), is integrated to hard x-ray absorption spectroscopy (XAS) to obtain the local structure of K3[Fe(CN)6] in aqueous solutions with three concentrations of 0.5 M, 0.05 M, and 0.005 M. The solutions were sealed in a microchannel of 500 μm wide and 300 µm deep in a portable microfluidic device. The Fe K-edge x-ray absorption spectra show that the complex in water is Fe(III). The complex is present with octahedral geometry coordinated with 6 C atoms in the first shell with a distance of ~1.92 Å and 6 N atoms in the second shell with a distance of ~3.10 Å. Varying the concentration has no observable influence on the structure of K3[Fe(CN)6]. Our results demonstrate the feasibility of using microfluidic based liquid cells in large synchrotron facilities and it is a viable approach to enable multifaceted measurements of liquids in the future.

  16. Core@shell@shell structured carbon-based magnetic ternary nanohybrids: Synthesis and their enhanced microwave absorption properties

    Science.gov (United States)

    Yang, Erqi; Qi, Xiaosi; Xie, Ren; Bai, Zhongchen; Jiang, Yang; Qin, Shuijie; Zhong, Wei; Du, Youwei

    2018-05-01

    High encapsulation efficiency of core@shell@shell structured carbon-based magnetic ternary nanohybrids have been synthesized in high yield by chemical vapor deposition of acetylene directly over octahedral-shaped Fe2O3 nanoparticles. By controlling the pyrolysis temperature, Fe3O4@Fe3C@carbon nanotubes (CNTs) and Fe@Fe3C@CNTs ternary nanohybrids could be selectively produced. The optimal RL values for the as-prepared ternary nanohybrids could reach up to ca. -46.7, -52.7 and -29.5 dB, respectively. The excellent microwave absorption properties of the obtaiend ternary nanohybrids were proved to ascribe to the quarter-wavelength matching model. Moreover, the as-prepared Fe@Fe3C@CNTs ternary nanohybrids displayed remarkably enhanced EM wave absorption capabilities compared to Fe3O4@Fe3C@CNTs due to their excellent dielectric loss abilities, good complementarities between the dielectric loss and the magnetic loss, and high attenuation constant. Generally, this strategy can be extended to explore other categories of core@shell or core@shell@shell structured carbon-based nanohybrids, which is very beneficial to accelerate the advancements of high performance MAMs.

  17. Surface modification study of borate materials from B K-edge X-ray absorption spectroscopy

    Science.gov (United States)

    Kasrai, Masoud; Fleet, Michael E.; Muthupari, Swaminathan; Li, D.; Bancroft, G. M.

    The B K-edge X-ray absorption near-edge structure (XANES) spectra of two borates with tetrahedrally-coordinated B [[4]B; natural danburite (CaB2Si2O8) and synthetic boron phosphate (BPO4)] have been recorded in total electron yield (TEY) and fluorescence yield (FY) modes to investigate the surface and bulk structure of these materials. The TEY XANES measurement shows that danburite is susceptible to surface damage involving conversion of [4]B sites to [3]B sites by reaction with moisture and/or mechanical abrasion (grinding, polishing, etc.). The bulk of the mineral is essentially unaffected. Commercial boron phosphate powder exhibits more extensive surface and bulk damage, which increases with air exposure but is recovered on heating at 650°C. In contrast to ELNES, the XANES technique is not affected by beam damage and when collected in the FY mode is capable of yielding meaningful information on the coordination and intermediate-range structure of B in borate and borosilicate materials.

  18. X-ray photoemission spectroscopy (XPS) and extended x-ray absorption fine structure (EXAFS) studies of silicate based glasses

    International Nuclear Information System (INIS)

    Karim, D.; Lam, D.J.

    1979-01-01

    The application of the x-ray photoemission spectroscopy (XPS) technique to study the electronic structure and bonding of heavy metal oxides in alkali- and alkali-earth-silicate glasses had been demonstrated. The bonding characteristics of the iron oxide and uranium oxide in sodium silicate glasses were deduced from the changes in the oxygen 1s levels and the heavy metal core levels. It is reasonable to expect that the effect of leaching on the heavy metal ions can be monitored using the appropriate core levels of these ions. To study the effect of leaching on the glass forming network, the valence band structure of the bridging and nonbridging oxygens in sodium silicate glasses were investigated. The measurement of extended x-ray absorption fine-structure (EXAFS) is a relatively new analytical technique for obtaining short range (<5 A) structural information around atoms of a selected species in both solid and fluid systems. Experiments have recently begun to establish the feasibility of using EXAFS to study the bonding of actinides in silicate glasses. Because of the ability of EXAFS to yield specific structural data even in complex multicomponent systems, it could prove to be an invaluable tool in understanding glass structure

  19. Detailed new tabulation of atomic form factors and attenuation coefficients in the near-edge soft x-ray regime (Z = 30-36, Z = 60-89, E 0.1 keV - 8 keV), addressing convergence issues of earlier work

    International Nuclear Information System (INIS)

    Chantler, C.T.

    1998-01-01

    Reliable knowledge of the complex X-ray form factor (Re(f) and f ) and the photoelectric attenuation coefficient σ PE is required for crystallography, medical diagnosis, radiation safety and XAFS studies. Discrepancies between currently used theoretical approaches of 200% exist for numerous elements from 1 keV to 3 keV X-ray energies. The key discrepancies are due to the smoothing of edge structure, the use of non-relativistic wavefunctions, and the lack of appropriate convergence of wavefunctions. This paper addresses these key discrepancies and derives new theoretical results of substantially higher accuracy in near-edge soft X-ray regions. The high-energy limitations of the current approach are also illustrated. The associated figures and tabulation demonstrate the current comparison with alternate theory and with available experimental data. In general, experimental data is not sufficiently accurate to establish the errors and inadequacies of theory at this level. However, the best experimental data and the observed experimental structure as a function of energy are strong indicators of the validity of the current approach. New developments in experimental measurement hold great promise in making critical comparisons with theory in the near future. (authors)

  20. 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.

  1. Electronic structure and magnetic properties of Ni-doped SnO2 thin films

    Science.gov (United States)

    Sharma, Mayuri; Kumar, Shalendra; Alvi, P. A.

    2018-05-01

    This paper reports the electronic structure and magnetic properties of Ni-doped SnO2 thin film which were grown on Si (100) substrate by PLD (pulse laser deposition) technique under oxygen partial pressure (PO2). For getting electronic structure and magnetic behavior, the films were characterized using near edge X-ray absorption fine structure spectroscopy (NEXAFS) and DC magnetization measurements. The NEXAFS study at Ni L3,2 edge has been done to understand the local environment of Ni and Sn ions within SnO2 lattice. DC magnetization measurement shows that the saturation magnetization increases with the increase in substitution of Ni2+ ions in the system.

  2. Diameter-dependence of the electronic structures of the ZnO nanorods

    International Nuclear Information System (INIS)

    Chiou, J.W.; Kumar, K.P.K.; Jan, J.C.; Tsai, H.M.; Bao, C.W.; Pong, W.F.; Tsai, M.-H.; Hong, I.-H.; Klauser, R.; Lee, J.F.; Wu, J.J.; Liu, S.C.

    2004-01-01

    Full text: O K-, Zn L3- and K-edges x-ray absorption near-edge structure (XANES) spectra and scanning photoelectron microscopy (SPEM) spectra were measured for the ZnO nanorods with various diameters to study their electronic structures. Analysis of the XANES spectra revealed that charge transfer from the O 2p to Zn 3d states is enhanced with the decrease of the nanorod diameter. The charge transfer due to O 2p-Zn 3d hybridization is found to be compensated by the Zn 4p to O 2p charge transfer due to O 2p-Zn 4p rehybridization in consistence with the Zn 3d SPEM results. The valence-band photoemission spectra show changes in the electronic structures, especially near to the Fermi level, with the decrease of the nanorod diameter due to surface effect and/or local electrostatic polarization

  3. X-Ray Absorption Structural and Electrochemical Investigations of Novel Materials for Advanced Batteries and Ultracapacitors

    National Research Council Canada - National Science Library

    Mansour, Azzam

    1998-01-01

    The program objectives are as follows: Synthesize and characterize the chemistry and structure of a new class of tin-based amorphous oxides suitable for use as anode material in rechargeable Li-ion batteries...

  4. Disorder Improves Light Absorption in Thin Film Silicon Solar Cells with Hybrid Light Trapping Structure

    Directory of Open Access Journals (Sweden)

    Yanpeng Shi

    2016-01-01

    Full Text Available We present a systematic simulation study on the impact of disorder in thin film silicon solar cells with hybrid light trapping structure. For the periodical structures introducing certain randomness in some parameters, the nanophotonic light trapping effect is demonstrated to be superior to their periodic counterparts. The nanophotonic light trapping effect can be associated with the increased modes induced by the structural disorders. Our study is a systematic proof that certain disorder is conceptually an advantage for nanophotonic light trapping concepts in thin film solar cells. The result is relevant to the large field of research on nanophotonic light trapping which currently investigates and prototypes a number of new concepts including disordered periodic and quasiperiodic textures. The random effect on the shape of the pattern (position, height, and radius investigated in this paper could be a good approach to estimate the influence of experimental inaccuracies for periodic or quasi-periodic structures.

  5. Clustering of germanium atoms in silica glass responsible for the 3.1 eV emission band studied by optical absorption and X-ray absorption fine structure analysis

    International Nuclear Information System (INIS)

    Yoshida, Tomoko; Muto, Shunsuke; Yuliati, Leny; Yoshida, Hisao; Inada, Yasuhiro

    2009-01-01

    Correlation between the 3.1 eV emission band and local atomic configuration was systematically examined for Ge + implanted silica glass by UV-vis optical absorption spectroscopy and X-ray absorption fine structure (XAFS) analysis. The 2.7 eV emission band, commonly observed in defective silica, was replaced by the sharp and intense 3.1 eV emission band for the Ge + fluence > 2 x 10 16 cm -2 , in which UV-vis absorption spectra suggested clustering of Ge atoms with the size ∼1 nm. XAFS spectroscopy indicated that the Ge atoms were under coordinated with oxygen atoms nearly at a neutral valence state on average. The present results are consistent with the previous ESR study but imply that the small Ge clusters rather than the O=Ge: complexes (point defects) are responsible for the 3.1 eV emission band.

  6. Solar cells based on particulate structure of active layer: Investigation of light absorption by an ordered system of spherical submicron silicon particles

    Science.gov (United States)

    Miskevich, Alexander A.; Loiko, Valery A.

    2015-12-01

    Enhancement of the performance of photovoltaic cells through increasing light absorption due to optimization of an active layer is considered. The optimization consists in creation of particulate structure of active layer. The ordered monolayers and multilayers of submicron crystalline silicon (c-Si) spherical particles are examined. The quasicrystalline approximation (QCA) and the transfer matrix method (TMM) are used to calculate light absorption in the wavelength range from 0.28 μm to 1.12 μm. The integrated over the terrestial solar spectral irradiance "Global tilt" ASTM G173-03 absorption coefficient is calculated. In the wavelength range of small absorption index of c-Si (0.8-1.12 μm) the integral absorption coefficient of monolayer can be more than 20 times higher than the one of the plane-parallel plate of the equivalent volume of material. In the overall considered range (0.28-1.12 μm) the enhancement factor up to ~1.45 for individual monolayer is observed. Maximum value of the spectral absorption coefficient approaches unity for multilayers consisting of large amount of sparse monolayers of small particles. Multilayers with variable concentration and size of particles in the monolayer sequences are considered. Absorption increasing by such gradient multilayers as compared to the non-gradient ones is illustrated. The considered structures are promising for creation of high efficiency thin-film solar cells.

  7. Laboratory-based recording of holographic fine structure in X-ray absorption anisotropy using polycapillary optics

    Energy Technology Data Exchange (ETDEWEB)

    Dabrowski, K.M. [Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Krakow (Poland); Korecki, P., E-mail: pawel.korecki@uj.edu.pl [Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Krakow (Poland)

    2012-08-15

    Highlights: Black-Right-Pointing-Pointer Holographic fine structures in X-ray absorption recorded using a tabletop setup. Black-Right-Pointing-Pointer Setup based on polycapillary collimating optics and an HOPG crystal. Black-Right-Pointing-Pointer Demonstration of element sensitivity by detection of X-ray fluorescence. Black-Right-Pointing-Pointer Potential of laboratory-based experiments for heavily doped crystals and thin films. - Abstract: A tabletop setup composed of a collimating polycapillary optics and a highly oriented pyrolytic graphite monochromator (HOPG) was characterized and used for recording two-dimensional maps of X-ray absorption anisotropy (XAA). XAA originates from interference of X-rays directly inside the sample. Depending on experimental conditions, fine structures in XAA can be interpreted in terms of X-ray holograms or X-ray standing waves and can be used for an element selective atomic-resolved structural analysis. The implementation of polycapillary optics resulted in a two-order of magnitude gain in the radiant intensity (photons/s/solid angle) as compared to a system without optics and enabled efficient recording of XAA with a resolution of 0.15 Degree-Sign for Mo K{alpha} radiation. Element sensitivity was demonstrated by acquisition of distinct XAA signals for Ga and As atoms in a GaAs (1 1 1) wafer by using X-ray fluorescence as a secondary signal. These results indicate the possibility of performing laboratory-based XAA experiments for heavily doped single crystals or thin films. So far, because of the weak holographic modulation of XAA, such experiments could be only performed using synchrotron radiation.

  8. The b Distribution and the Velocity Structure of Absorption Peaks in the Lyα Forest

    International Nuclear Information System (INIS)

    Hui, L.; Rutledge, R.E.

    1999-01-01

    A theory is developed that relates the observed b parameter of a Lyα absorption line to the velocity curvature of the corresponding peak in the optical depth fluctuation. Its relation to the traditional interpretation of b as the thermal broadening width is discussed. It is demonstrated that, independent of the details of the cosmological model, the differential b distribution has a high-b asymptote of dN/db∝b -m , where m≥5, when we make the reasonable assumption that low-curvature fluctuations are statistically favored over high-curvature ones. There in general always exist lines much broader than the thermal width. We develop a linear perturbative analysis of the optical depth fluctuation, which yields a single-parameter prediction for the full b distribution. In addition to exhibiting the high-velocity tail, it qualitatively explains the observed sharp low-b cutoff a simple reflection of the fact that high-curvature fluctuations are relatively rare. Although the existence of the high-b asymptote, which is independent of the validity of the linear expansion, is consistent with the observed b distribution, a detailed comparison of the linear prediction with six observational data sets indicates that higher order corrections are not negligible. The perturbative analysis nonetheless offers valuable insights into the dependence of the b distribution on cosmological parameters such as Ω and the power spectrum. A key parameter is the effective smoothing scale of the optical depth fluctuation, which is in turn determined by three scales: the thermal broadening width, the baryon smoothing scale (approximately the Jeans scale), and the observation/simulation resolution. The first two are determined by reionization history, but are comparable in general, whereas the third varies by about an order of magnitude in current hydrodynamic simulations. Studies with non resolution-dominated b distributions can be used to probe the reionization history of the universe

  9. Occupied and unoccupied electronic structures of an L-cysteine film studied by core-absorption and resonant photoelectron spectroscopies

    Science.gov (United States)

    Kamada, M.; Hideshima, T.; Azuma, J.; Yamamoto, I.; Imamura, M.; Takahashi, K.

    2016-04-01

    Unoccupied and occupied electronic structures of an L-cysteine film have been studied by absorption and resonant photoelectron spectroscopies. Core absorptions at S-L, C-K, N-K, and O-K levels indicate that the lower unoccupied states are predominantly composed of oxygen-2p, carbon-2p, and sulfur-4s+3d orbitals, while higher unoccupied states may be attributed dominantly to nitrogen-np (n ≥ 3), oxygen-np (n ≥ 3), and sulfur-ns+md (n ≥ 4, m ≥ 3) orbitals. Resonant photoelectron spectra at S-L23 and O-K levels indicate that the highest occupied state is originated from sulfur-3sp orbitals, while oxygen-2sp orbitals contribute to the deeper valence states. The delocalization lifetimes of the oxygen-1s and sulfur-2p excited states are estimated from a core-hole clock method to be about 9 ± 1 and 125 ± 25 fs, respectively.

  10. Occupied and unoccupied electronic structures of an L-cysteine film studied by core-absorption and resonant photoelectron spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Kamada, M., E-mail: kamada@cc.saga-u.ac.jp; Hideshima, T.; Azuma, J.; Yamamoto, I.; Imamura, M.; Takahashi, K. [Synchrotron Light Application Center, Saga University, Honjo 1, Saga 840-8502 (Japan)

    2016-04-15

    Unoccupied and occupied electronic structures of an L-cysteine film have been studied by absorption and resonant photoelectron spectroscopies. Core absorptions at S-L, C-K, N-K, and O-K levels indicate that the lower unoccupied states are predominantly composed of oxygen-2p, carbon-2p, and sulfur-4s+3d orbitals, while higher unoccupied states may be attributed dominantly to nitrogen-np (n ≥ 3), oxygen-np (n ≥ 3), and sulfur-ns+md (n ≥ 4,  m ≥ 3) orbitals. Resonant photoelectron spectra at S-L{sub 23} and O-K levels indicate that the highest occupied state is originated from sulfur-3sp orbitals, while oxygen-2sp orbitals contribute to the deeper valence states. The delocalization lifetimes of the oxygen-1s and sulfur-2p excited states are estimated from a core-hole clock method to be about 9 ± 1 and 125 ± 25 fs, respectively.

  11. The Fabrication and High-Efficiency Electromagnetic Wave Absorption Performance of CoFe/C Core-Shell Structured Nanocomposites

    Science.gov (United States)

    Wan, Gengping; Luo, Yongming; Wu, Lihong; Wang, Guizhen

    2018-03-01

    CoFe/C core-shell structured nanocomposites (CoFe@C) have been fabricated through the thermal decomposition of acetylene with CoFe2O4 as precursor. The as-prepared CoFe@C was characterized by X-ray powder diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, transmission electron microscopy, and thermogravimetric analysis. The results demonstrate that the carbon shell in CoFe@C has a poor crystallization with a thickness about 5-30 nm and a content approximately 48.5 wt.%. Due to a good combination between intrinsic magnetic properties and high-electrical conductivity, the CoFe@C exhibits not only excellent absorption intensity but also wide frequency bandwidth. The minimum RL value of CoFe@C can reach - 44 dB at a thickness of 4.0 mm, and RL values below - 10 dB is up to 4.3 GHz at a thickness of 2.5 mm. The present CoFe@C may be a potential candidate for microwave absorption application.

  12. 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.

  13. Infrared absorption, multiphonon processes and time reversal effect on Si and Ge band structure

    International Nuclear Information System (INIS)

    Kunert, H.W.; Machatine, A.G.J.; Malherbe, J.B.; Barnas, J.; Hoffmann, A.; Wagner, M.R.

    2008-01-01

    We have examined the effect of Time Reversal Symmetry (TRS) on vibrational modes and on the electronic band structure of Si and Ge. Most of the primary non-interacting modes are not affected by TRS. Only phonons originating from high symmetry lines S and A of the Brillouin Zone (BZ) indicate extra degeneracy. Selection rules for some two and three phonons originating from high symmetry lines are determined. The states of electrons and holes described by electronic band structure due to spin-inclusion are assigned by spinor representations of the double space group. Inclusion of the TRS into the band structure results in extra degeneracy of electrons and holes, and therefore optical selection rules suppose to be modified

  14. Effect of metal ion on the structure and function of LiPDF: The study of the fine structure around the metal site using XANES

    International Nuclear Information System (INIS)

    Wang Yu; Chu Wangsheng; Yang Feifei; Yu Meijuan; Zhao Haifeng; Gong Weimin; Dong Yuhui; Xie Yaning; Wu, Ziyu

    2010-01-01

    We used X-ray absorption near edge structure (XANES) spectroscopy to investigate the metal-dependent enzymatic activity of the peptide deformylase from Leptospira interrogans (LiPDF). Ab initio full multiple scattering calculations performed by MXAN are applied to obtain the local structure of the cobalt-containing LiPDF (Co-LiPDF) and zinc-containing LiPDF (Zn-LiPDF) around the metal sites in pH9.0 buffer solution. The result shows the cobalt-wat1 (the bond water molecule) distance of Co-LiPDF is 1.89 A, much shorter than that of Zn-LiPDF, 2.50 A. That is an essential factor for its low catalytic activity.

  15. Effect of metal ion on the structure and function of LiPDF: The study of the fine structure around the metal site using XANES

    Energy Technology Data Exchange (ETDEWEB)

    Wang Yu [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029 (China); Chu Wangsheng, E-mail: cws@ihep.ac.c [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Yang Feifei; Yu Meijuan; Zhao Haifeng [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Gong Weimin [National Laboratory of Biomacromolecules, Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101 (China); Dong Yuhui; Xie Yaning [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Wu, Ziyu, E-mail: wuzy@ustc.edu.c [National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029 (China); Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2010-07-21

    We used X-ray absorption near edge structure (XANES) spectroscopy to investigate the metal-dependent enzymatic activity of the peptide deformylase from Leptospira interrogans (LiPDF). Ab initio full multiple scattering calculations performed by MXAN are applied to obtain the local structure of the cobalt-containing LiPDF (Co-LiPDF) and zinc-containing LiPDF (Zn-LiPDF) around the metal sites in pH9.0 buffer solution. The result shows the cobalt-wat1 (the bond water molecule) distance of Co-LiPDF is 1.89 A, much shorter than that of Zn-LiPDF, 2.50 A. That is an essential factor for its low catalytic activity.

  16. 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.

  17. Automated generation and ensemble-learned matching of X-ray absorption spectra

    Science.gov (United States)

    Zheng, Chen; Mathew, Kiran; Chen, Chi; Chen, Yiming; Tang, Hanmei; Dozier, Alan; Kas, Joshua J.; Vila, Fernando D.; Rehr, John J.; Piper, Louis F. J.; Persson, Kristin A.; Ong, Shyue Ping

    2018-03-01

    X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage. In this work, we report the development of XASdb, a large database of computed reference XAS, and an Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We discuss a high-throughput automation framework for FEFF calculations, built on robust, rigorously benchmarked parameters. FEFF is a computer program uses a real-space Green's function approach to calculate X-ray absorption spectra. We will demonstrate that the ELSIE algorithm, which combines 33 weak "learners" comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of veidt, an open source machine-learning library for materials science.

  18. 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...

  19. Low voltage operation of electro-absorption modulator promising for high-definition 3D imaging application using a three step asymmetric coupled quantum well structure

    International Nuclear Information System (INIS)

    Na, Byung Hoon; Ju, Gun Wu; Cho, Yong Chul; Lee, Yong Tak; Choi, Hee Ju; Jeon, Jin Myeong; Lee, Soo Kyung; Park, Yong Hwa; Park, Chang Young

    2015-01-01

    In this paper, we propose a transmission type electro-absorption modulator (EAM) operating at 850 nm having low operating voltage and high absorption change with low insertion loss using a novel three step asymmetric coupled quantum well (3 ACQW) structure which can be used as an optical image shutter for high-definition (HD) three dimensional (3D) imaging. Theoretical calculations show that the exciton red shift of 3 ACQW structure is more than two times larger than that of rectangular quantum well (RQW) structure while maintaining high absorption change. The EAM having coupled cavities with 3 ACQW structure shows a wide spectral bandwidth and high amplitude modulation at a bias voltage of only -8V, which is 41% lower in operating voltage than that of RQW, making the proposed EAM highly attractive as an optical image shutter for HD 3D imaging applications

  20. Local 3d Electronic Structures of Co-Based Complexes with Medicinal Molecules Probed by Soft X-ray Absorption

    Science.gov (United States)

    Yamagami, Kohei; Fujiwara, Hidenori; Imada, Shin; Kadono, Toshiharu; Yamanaka, Keisuke; Muro, Takayuki; Tanaka, Arata; Itai, Takuma; Yoshinari, Nobuto; Konno, Takumi; Sekiyama, Akira

    2017-07-01

    We have examined the local 3d electronic structures of Co-Au multinuclear complexes with the medicinal molecules d-penicillaminate (d-pen) [Co{Au(PPh3)(d-pen)}2]ClO4 and [Co3{Au3(tdme)(d-pen)3}2] by Co L2,3-edge soft X-ray absorption (XAS) spectroscopy, where PPh3 denotes triphenylphosphine and tdme stands for 1,1,1-tris[(diphenylphosphino)methyl]ethane. The Co L2,3-edge XAS spectra indicate the localized ionic 3d electronic states in both materials. The experimental spectra are well explained by spectral simulation for a localized Co ion under ligand fields with the full multiplet theory, which verifies that the ions are in the low-spin Co3+ state in the former compound and in the high-spin Co2+ state in the latter.

  1. Direct Structural and Chemical Characterization of the Photolytic Intermediates of Methylcobalamin Using Time-Resolved X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Subramanian, Ganesh; Zhang, Xiaoyi; Kodis, Gerdenis; Kong, Qingyu; Liu, Cunming; Chizmeshya, Andrew; Weierstall, Uwe; Spence, John

    2018-04-05

    Cobalt−carbon bond cleavage is crucial to most natural and synthetic applications of the cobalamin class of compounds, and here we present the first direct electronic and geometric structural characteristics of intermediates formed following photoexcitation of methylcobalamin (MeCbl) using time-resolved X-ray absorption spectroscopy (XAS). We catch transients corresponding to two intermediates, in the hundreds of picoseconds and a few microseconds. Highlights of the picosecond intermediate, which is reduced in comparison to the ground state, are elongation of the upper axial Co−C bond and relaxation of the corrin ring. This is not so with the recombining photocleaved products captured at a few microseconds, where the Co−C bond almost (yet not entirely) reverts to its ground state configuration and a substantially elongated lower axial Co−NIm bond is observed. The reduced cobalt site here confirms formation of methyl radical as the photoproduct.

  2. Time-resolved pump and probe x-ray absorption fine structure spectroscopy at beamline P11 at PETRA III

    Energy Technology Data Exchange (ETDEWEB)

    Göries, D., E-mail: dennis.goeries@desy.de; Roedig, P.; Stübe, N.; Meyer, J.; Warmer, M.; Weckert, E.; Meents, A., E-mail: alke.meents@desy.de [DESY Photon Science, Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22607 Hamburg (Germany); Dicke, B.; Naumova, M.; Rübhausen, M. [Center for Free-Electron Laser Science (CFEL), Luruper Chaussee 149, 22761 Hamburg (Germany); Galler, A.; Gawelda, W.; Geßler, P.; Sotoudi Namin, H.; Beckmann, A. [European XFEL, Albert-Einstein Ring 19, 22761 Hamburg (Germany); Britz, A.; Bressler, C. [European XFEL, Albert-Einstein Ring 19, 22761 Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg (Germany); Schlie, M. [Institut für Experimentalphysik, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)

    2016-05-15

    We report about the development and implementation of a new setup for time-resolved X-ray absorption fine structure spectroscopy at beamline P11 utilizing the outstanding source properties of the low-emittance PETRA III synchrotron storage ring in Hamburg. Using a high intensity micrometer-sized X-ray beam in combination with two positional feedback systems, measurements were performed on the transition metal complex fac-Tris[2-phenylpyridinato-C2,N]iridium(III) also referred to as fac-Ir(ppy){sub 3}. This compound is a representative of the phosphorescent iridium(III) complexes, which play an important role in organic light emitting diode (OLED) technology. The experiment could directly prove the anticipated photoinduced charge transfer reaction. Our results further reveal that the temporal resolution of the experiment is limited by the PETRA III X-ray bunch length of ∼103 ps full width at half maximum (FWHM).

  3. Formation Mechanism of Ge Nanocrystals Embedded in SiO2 Studied by Fluorescence X-Ray Absorption Fine Structure

    International Nuclear Information System (INIS)

    Yan Wensheng; Li Zhongrui; Sun Zhihu; Wei Shiqiang; Kolobov, A. V.

    2007-01-01

    The formation mechanism of Ge nanocrystals for Ge (60 mol%) embedded in a SiO2 matrix grown on Si(001) and quartz-glass substrates was studied by fluorescence x-ray absorption fine structure (XAFS). It was found that the formation of Ge nanocrystals strongly depends on the properties of the substrate materials. In the as-prepared samples, Ge atoms exist in amorphous Ge and GeO2 phases. At the annealing temperature of 1073 K, on the quartz-glass substrate, Ge nanocrystals are only formed predominantly from the amorphous Ge phase in the as-prepared sample. However, on the Si(100) substrate the Ge nanocrystals are generated partly from amorphous Ge, and partly from GeO2 phases through the permutation reaction with Si substrate. Quantitative analysis revealed that about 10% of GeO2 in as-prepared sample permutated with Si in the wafer and formed Ge nanocrystals

  4. Lattice distortions in TlInSe{sub 2} thermoelectric material studied by X-ray absorption fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Hosokawa, Shinya; Stellhorn, Jens Ruediger [Department of Physics, Kumamoto University, Kumamoto (Japan); Ikemoto, Hiroyuki [Department of Physics, University of Toyama, Toyama (Japan); Mimura, Kojiro [Department of Mathematical Sciences, Graduate School of Engineering, Osaka Prefecture University, Sakai (Japan); Wakita, Kazuki [Faculty of Engineering, Chiba Institute of Technology, Narashino (Japan); Mamedov, Nazim [Institute of Physics, Azerbaijan National Academy of Sciences, Baku (Azerbaijan)

    2018-01-15

    Tl L{sub II} and In K X-ray absorption fine structure (XAFS) measurements were performed on a TlInSe{sub 2} thermoelectric material in the temperature range of 25-300 K including the incommensurate-commensurate phase transition temperature of about 135 K. Most of the bond lengths obtained from the present XAFS measurements are in good agreement with existing X-ray diffraction data at room temperature, while only the Tl-Tl correlation shows inconsistent values indicating the commensurate properties of the Tl chains expected from the thermodynamic properties. The present XAFS data clearly support positional fluctuations of the Tl atoms found in three-dimensional atomic images reconstructed from X-ray fluorescence holography. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Cavity resonance absorption in ultra-high bandwidth CRT deflection structure by a resistive load

    Science.gov (United States)

    Dunham, M.E.; Hudson, C.L.

    1993-05-11

    An improved ultra-high bandwidth helical coil deflection structure for a cathode ray tube is described comprising a first metal member having a bore therein, the metal walls of which form a first ground plane; a second metal member coaxially mounted in the bore of the first metal member and forming a second ground plane; a helical deflection coil coaxially mounted within the bore between the two ground planes; and a resistive load disposed in one end of the bore and electrically connected to the first and second ground planes, the resistive load having an impedance substantially equal to the characteristic impedance of the coaxial line formed by the two coaxial ground planes to inhibit cavity resonance in the structure within the ultra-high bandwidth of operation. Preferably, the resistive load comprises a carbon film on a surface of an end plug in one end of the bore.

  6. 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.

  7. 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

  8. Observation of magnetostatic wave electron absorption in ferrite-high temperature superconductor structure. Nablyudenie ehlektronnogo pogloshcheniya magnitostaticheskikh voln v strukture ferrit-vysokotemperaturnyj sverkhprovodnik

    Energy Technology Data Exchange (ETDEWEB)

    Anfinogenov, V B; Gulyaev, Yu V; Zil' berman, P E; Kotelyanskij, I M; Polzikova, N I; Sukhanov, A A [AN SSSR, Moscow (USSR). Inst. Radiotekhniki i Ehlektroniki

    1989-07-26

    Conditions for magneto-static wave (MSW) propagation in laminar structures ferrite-high-temperature superconductor (YBa{sub 2}Cu{sub 3}O{sub 7-{delta}}) and effect of transition into superconducting state under the temperature drop on these conditions are investigated. MSW electron absorption effrect in such structures (strongly dependent on the temperature) is detected and its interpretation is given.

  9. Water absorption, cooking properties and cell structure of gamma irradiated soybeans

    International Nuclear Information System (INIS)

    Kang, I.J.; Byun, M.W.

    1996-01-01

    Gamma irradiation was applied to soybean(Glycine max.), Hwangkeum, at dose levels of 0, 5, 10 and 20 kGy to improve the physical properties of soybeans. The time to reach a fixed moisture content was reduced depending on the increment of soaking temperatures and applied irradiation dose levels. Irradiation at 5~20 kGy resulted in reduction in soaking time of the soybeans by about 3~6 hrs at soaking temperature of 20°. The degree of cooking of soybeans in boiling water was determined by measuring the maximum cutting force of cotyledon. The cutting force to reach complete cooking was about 145g/g. Irradiation at 5~20 kGy resulted in a reduction of cooking time of soybeans by 55~75% as compared to the nonirradiated soybean. In electron microscopic observation of seed coat inner, the parenchyma of nonirradiated soybean showed tight fibrillar structure, whereas that of irradiated soybeans showed loosened and deformed structure. The microstructure of compressed cells and cotyledon epidermis was also deformed by gamma irradiation. In subcellular structure of cotyledon, the roundness of protein body was deformed and changed to spike shape at 20 kGy. Also, the size of lipid body decreased as the irradiation dose levels increased

  10. 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

    2016-02-01

    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.

  11. Local Fine Structural Insight into Mechanism of Electrochemical Passivation of Titanium.

    Science.gov (United States)

    Wang, Lu; Yu, Hongying; Wang, Ke; Xu, Haisong; Wang, Shaoyang; Sun, Dongbai

    2016-07-20

    Electrochemically formed passive film on titanium in 1.0 M H2SO4 solution and its thickness, composition, chemical state, and local fine structure are examined by Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and X-ray absorption fine structure. AES analysis reveals that the thickness and composition of oxide film are proportional to the reciprocal of current density in potentiodynamic polarization. XPS depth profiles of the chemical states of titanium exhibit the coexistence of various valences cations in the surface. Quantitative X-ray absorption near edge structure analysis of the local electronic structure of the topmost surface (∼5.0 nm) shows that the ratio of [TiO2]/[Ti2O3] is consistent with that of passivation/dissolution of electrochemical activity. Theoretical calculation and analysis of extended X-ray absorption fine structure spectra at Ti K-edge indicate that both the structures of passivation and dissolution are distorted caused by the appearance of two different sites of Ti-O and Ti-Ti. And the bound water in the topmost surface plays a vital role in structural disorder confirmed by XPS. Overall, the increase of average Ti-O coordination causes the electrochemical passivation, and the dissolution is due to the decrease of average Ti-Ti coordination. The structural variations of passivation in coordination number and interatomic distance are in good agreement with the prediction of point defect model.

  12. Metal induced crystallization of amorphous silicon thin films studied by x-ray absorption fine structure spectroscopy

    International Nuclear Information System (INIS)

    Naidu, K Lakshun; Mohiddon, Md Ahamad; Dalba, G; Krishna, M Ghanashyam; Rocca, F

    2013-01-01

    The role of thin metallic layer (Chromium or Nickel) in the crystallization of a-Si film has been studied using X-ray absorption fine structure spectroscopy (XAFS). The films were grown at different substrate temperatures in two different geometrical structures : (a) a 200 nm metal layer (Cr or Ni) was deposited on fused silica (FS) followed by 400 nm of a-Si and (b) the 400 nm a-Si layer was deposited on FS followed by 200 nm of metal layer. XAFS measurements at Cr K-edge and Ni K-edge were done at BM08 – GILDA beamline of the European Synchrotron Research Facility (ESRF, Grenoble, F) in fluorescence mode. To understand the evolution of the local structure of Cr/Ni diffusing from bottom to top and from top to bottom, total reflection and higher incidence angles were employed. The relative content of metal, metal oxide and metal silicides compounds on the upper surface and/or in the bulk of different films has been evaluated as a function of thermal treatment.

  13. In Situ Nondestructive Analysis of Kalanchoe pinnata Leaf Surface Structure by Polarization-Modulation Infrared Reflection-Absorption Spectroscopy.

    Science.gov (United States)

    Hama, Tetsuya; Kouchi, Akira; Watanabe, Naoki; Enami, Shinichi; Shimoaka, Takafumi; Hasegawa, Takeshi

    2017-12-14

    The outermost surface of the leaves of land plants is covered with a lipid membrane called the cuticle that protects against various stress factors. Probing the molecular-level structure of the intact cuticle is highly desirable for understanding its multifunctional properties. We report the in situ characterization of the surface structure of Kalanchoe pinnata leaves using polarization-modulation infrared reflection-absorption spectroscopy (PM-IRRAS). Without sample pretreatment, PM-IRRAS measures the IR spectra of the leaf cuticle of a potted K. pinnata plant. The peak position of the CH 2 -related modes shows that the cuticular waxes on the leaf surface are mainly crystalline, and the alkyl chains are highly packed in an all-trans zigzag conformation. The surface selection rule of PM-IRRAS revealed the average orientation of the cuticular molecules, as indicated by the positive and negative signals of the IR peaks. This unique property of PM-IRRAS revealed that the alkyl chains of the waxes and the main chains of polysaccharides are oriented almost perpendicular to the leaf surface. The nondestructive, background-free, and environmental gas-free nature of PM-IRRAS allows the structure and chemistry of the leaf cuticle to be studied directly in its native environment.

  14. Formation of silicon nanocrystals in multilayer nanoperiodic a-SiO{sub x}/insulator structures from the results of synchrotron investigations

    Energy Technology Data Exchange (ETDEWEB)

    Turishchev, S. Yu., E-mail: tsu@phys.vsu.ru; Terekhov, V. A.; Koyuda, D. A. [Voronezh State University (Russian Federation); Ershov, A. V.; Mashin, A. I. [Lobachevsky State University of Nizhny Novgorod (Russian Federation); Parinova, E. V.; Nesterov, D. N. [Voronezh State University (Russian Federation); Grachev, D. A.; Karabanova, I. A. [Lobachevsky State University of Nizhny Novgorod (Russian Federation); Domashevskaya, E. P. [Voronezh State University (Russian Federation)

    2017-03-15

    The problem of the efficiency of the controllable formation of arrays of silicon nanoparticles is studied on the basis of detailed investigations of the electronic structure of multilayer nanoperiodic a-SiO{sub x}/SiO{sub 2}, a-SiO{sub x}/Al{sub 2}O{sub 3}, and a-SiO{sub x}/ZrO{sub 2} compounds. Using synchrotron radiation and the X-ray absorption near edge structure (XANES) spectroscopy technique, a modification is revealed for the investigated structures under the effect of high-temperature annealing at the highest temperature of 1100°C; this modification is attributed to the formation of silicon nanocrystals in the layers of photoluminescent multilayer structures.

  15. Recombination properties of diode structures by study of thermal emission beyond the fundamental absorption band

    International Nuclear Information System (INIS)

    Piotrowski, T; Wȩgrzecki, M; Czerwinski, A; Teslenko, G I; Malyutenko, O Y; Malyutenko, V K

    2014-01-01

    The study presents the possibilities of applying the measurement of spatial and temporal distribution of thermal radiation of a p-n junction structure located in a homogeneous temperature field higher than the ambient temperature, modulated by the presence of excess carriers injected through the junction, to determine surface recombination velocity at the injecting contact of the diode emitter and to measure the diffusion length in the base. Good agreement was obtained between the experimental results and calculations based on solutions of the transport equations.

  16. Local Structure of Cerium in Aluminophosphate and Silicophosphate Glasses

    International Nuclear Information System (INIS)

    Rygel, Jennifer L.; Chen, Yongsheng; Pantano, Carlo G.; Shibata, Tomohiro; Du, Jincheng; Kokou, Leopold; Woodman, Robert; Belcher, James

    2011-01-01

    The local structure of cerium in two systematic compositional series of glasses, nominally CeP 3 O 9 -AlP 3 O 9 and CeP 3 O 9 -SiP 2 O 7 , was interrogated using X-ray photoelectron spectroscopy (XPS) and X-ray absorption fine structure (XAFS) spectroscopy. XPS revealed that, for glasses melted in air, ≥95% of cerium ions are Ce 3+ . This was independently confirmed using X-ray absorption near edge spectroscopy (XANES). Ce K-edge extended X-ray absorption fine structure (EXAFS) has been used to determine the local structure of Ce 3+ . Near the metaphosphate composition, cerium was found to have an average cerium coordination number of ∼7.0 and an average cerium-oxygen bond length of 2.41 (angstrom). The average cerium coordination number and average cerium-oxygen bond distance were found to increase with decreasing cerium concentration in both compositional series. Rare-earth clustering is suggested based on numerical calculations for glasses containing ≥14 and ≥15 mol% Ce 2 O 3 for the aluminophosphate and silicophosphate series, respectively.

  17. Determining biological fine structure by differential absorption of soft x-rays

    International Nuclear Information System (INIS)

    Panessa-Warren, B.J.; Warren, J.B.

    1979-06-01

    The use of soft x-ray contact microscopy in examining histochemically treated human tissue embedded in plastic and exposed as unstained thin sections is demonstrated. When our preliminary data revealed that we could clearly image not only the histochemical reaction product, but the unstained biological fine structure of the surrounding tissues, we decided to test our hypothesis further and see if we could image unstained biological molecular aggregates as well. For this part of the investigation, we chose to examine hydrated proteoglycan aggregates. Proteoglycans are an essential component of the organic matrix of cartilage, and play a primary role in the retention and maintenance of extracellular water. To avoid any artifacts due to the introduction of exogeneous materials, and examine the proteoglycan aggregates in their hydrated, natural configuration, we made contact x-ray images of isolated proteoglycan aggregates in water

  18. Laser absorption and energy transfer in foams of various pore structures and chemical compositions

    International Nuclear Information System (INIS)

    Limpouch, J.; Kuba, J.; Borisenko, N.G.; Demchenko, N.N.; Gus'kov, S.Y.; Khalenkov, A.M.; Merkul'ev, Y.A.; Rozanov, V.B.; Kasperczuk, A.; Pisarczyk, T.; Kondrashov, V.N.; Limpouch, J.; Krousky, E.; Masek, K.; Pfeifer, M.; Renner, O.; Nazarov, W.; Pisarczyk, P.

    2006-01-01

    Interaction of sub-nanosecond intense laser pulses with foams containing fine and large pores has been studied experimentally. The foams included: fine-structured TMPTA (trimethylol propane tri-acrylate) foams, fine-structured TAC (cellulose tri-acetate) foams and rougher agar-agar foams. In all cases, an aluminum foil was placed at the rear side of the foam targets. Laser penetration and energy transport in the foam material are measured via streaked side-on X-ray slit images. Shock wave transition through the foam is detected via streaked optical self-emission from foil attached on the foam rear side. The shock transition time increases with the pore size, foam density, and also with the contents of high Z additions in plastic foams. Foil acceleration is observed via 3-frame interferometry. In the case of TAC foam with a 9.1 mg/cm 3 and small pores (D p = 1-3 μm) minor pre-heating of the foil at the target rear is observed at about 0.25 ns after emission from the front side and at the same time small signal appears on optical streak. Laser is absorbed in the surface layer and then thermal waves propagates into the foam with average speed of 3.4*10 7 cm/s. This wave reaches the foil rear side 1.1 ns after X-ray emission onset, earlier than the main optical emission which appears at 2.1 ns. Comparison of experimental results with numerical simulations and an analytical model is underway

  19. Redox chemistry of a binary transition metal oxide (AB2O4): a study of the Cu(2+)/Cu(0) and Fe(3+)/Fe(0) interconversions observed upon lithiation in a CuFe2O4 battery using X-ray absorption spectroscopy.

    Science.gov (United States)

    Cama, Christina A; Pelliccione, Christopher J; Brady, Alexander B; Li, Jing; Stach, Eric A; Wang, Jiajun; Wang, Jun; Takeuchi, Esther S; Takeuchi, Kenneth J; Marschilok, Amy C

    2016-06-22

    Copper ferrite, CuFe2O4, is a promising candidate for application as a high energy electrode material in lithium based batteries. Mechanistic insight on the electrochemical reduction and oxidation processes was gained through the first X-ray absorption spectroscopic study of lithiation and delithiation of CuFe2O4. A phase pure tetragonal CuFe2O4 material was prepared and characterized using laboratory and synchrotron X-ray diffraction, Raman spectroscopy, and transmission electron microscopy. Ex situ X-ray absorption spectroscopy (XAS) measurements were used to study the battery redox processes at the Fe and Cu K-edges, using X-ray absorption near-edge structure (XANES), extended X-ray absorption fine structure (EXAFS), and transmission X-ray microscopy (TXM) spectroscopies. EXAFS analysis showed upon discharge, an initial conversion of 50% of the copper(ii) to copper metal positioned outside of the spinel structure, followed by a migration of tetrahedral iron(iii) cations to octahedral positions previously occupied by copper(ii). Upon charging to 3.5 V, the copper metal remained in the metallic state, while iron metal oxidation to iron(iii) was achieved. The results provide new mechanistic insight regarding the evolution of the local coordination environments at the iron and copper centers upon discharging and charging.

  20. Ultraviolet interstellar absorption toward stars in the small Magellanic Cloud. III. THe structure and kinematics of Small Magellanic Cloud

    International Nuclear Information System (INIS)

    Fitzpatrick, A.L.

    1985-01-01

    The structure and kinematical properties of the Small Magellanic Cloud (SMC) are investigated by combining ultraviolet data obtained from the International Ultraviolet Explorer (IUE) satellite with existing optical and radio data. The SMC structure is complicated, undoubtedly a result of gravitational interaction with the Milky Way and the Large Magellanic Cloud, and is poorly understood. It has been known for some time that most of the H I in the SMC is concentrated in two complexes at velocities of approximately 134 and 167 km s -1 (heliocentric). Recent 21 cm emission surveys have revealed two additional, widespread H I components at approx.100 and approx.200 km s -1 . With the radio data alone, however, the relative line-of-sight locations of those complexes cannot be determined, nor can the associations of stars with the complexes be deduced. By using the ultraviolet interstellar absorption-line data in conjunction with radio and optical data, the stellar-interstellar kinematical and morphological relationships can be established. We find that in the southwest region of the SMC, most of the stars observed by IUE, including a group with only low-dispersion IUE spectra, are associated with the 134 km s -1 H I complex

  1. X-ray-absorption fine structure determination of pressure-induced bond-angle changes in ReO3

    International Nuclear Information System (INIS)

    Houser, B.; Ingalls, R.

    2000-01-01

    We report here on a Marquardt-type method to fit the x-ray absorption fine structure (XAFS) of ReO 3 . We find that, when the ambient-pressure structure of ReO 3 is used as a starting point, the pressure dependence of the angle of the Re-O-Re bond in ReO 3 is fairly straightforwardly and robustly determined using FEFF curved-wave, multiple-scattering programs and is accurate to about ±1.5 degree sign or better. We present an argument that XAFS and scattering experiments fundamentally differ in what they measure in the case of nearly linear atomic bridges. Focussed multiple-scattering paths involving the Re-O-Re bridge make a contribution to the XAFS spectrum that is sensitive to the rms deviation of oxygen from the [100]-type directions. Fits to simulated spectra back up our contention that for XAFS experiments the effective position of the oxygen atom is its rms displacement whether the average displacement is zero or not. (c) 2000 The American Physical Society

  2. Fluorescence detection of white-beam X-ray absorption anisotropy: towards element-sensitive projections of local atomic structure

    Science.gov (United States)

    Korecki, P.; Tolkiehn, M.; Dąbrowski, K. M.; Novikov, D. V.

    2011-01-01

    Projections of the atomic structure around Nb atoms in a LiNbO3 single crystal were obtained from a white-beam X-ray absorption anisotropy (XAA) pattern detected using Nb K fluorescence. This kind of anisotropy results from the interference of X-rays inside a sample and, owing to the short coherence length of a white beam, is visible only at small angles around interatomic directions. Consequently, the main features of the recorded XAA corresponded to distorted real-space projections of dense-packed atomic planes and atomic rows. A quantitative analysis of XAA was carried out using a wavelet transform and allowed well resolved projections of Nb atoms to be obtained up to distances of 10 Å. The signal of nearest O atoms was detected indirectly by a comparison with model calculations. The measurement of white-beam XAA using characteristic radiation indicates the possibility of obtaining element-sensitive projections of the local atomic structure in more complex samples. PMID:21997909

  3. Two different zinc sites in bovine 5-aminolevulinate dehydratase distinguished by extended x-ray absorption fine structure

    International Nuclear Information System (INIS)

    Dent, A.J.; Hasnain, S.S.; Beyersmann, D.; Block, C.

    1990-01-01

    The zinc coordination in 5-aminolevulinate dehydratase was investigated by extended x-ray absorption fine structure (EXAFS) associated with the zinc K-edge. The enzyme binds 8 mol of zinc/mol of octameric protein, but only four zinc ions seem sufficient for full activity. The authors have undertaken a study on four forms of the enzyme: (a) the eight-zinc native enzyme; (b) the enzyme with only the four zinc sites necessary for full activation occupied; (c) the enzyme with the vacant sites of (b) occupied by four lead ions; (d) the product complex between (b) and porphobilinogen. They have shown that two structurally distinct types of zinc sites are available in the enzyme. The site necessary for activity has an average zinc environment best described by two/three histidines and one/zero oxygen from a group such as tyrosine or a solvent molecule at 2.06 ± 0.02 angstrom, one tyrosine or aspartate at 1.91 ± 0.03 angstrom, and one cysteine sulfur at 2.32 ± 0.03 angstrom with a total coordination of five ligands. The unoccupied site in (b) is dominated by a single contribution of four cysteinyl sulfur atoms at 2.28 ± 0.02 angstrom. Spectra from samples (c) and (d) show only small changes from that of (b), reflecting a slight rearrangement of the ligands around the zinc atom

  4. Orientation of One-Dimensional Silicon Polymer Films Studied by X-Ray Absorption Spectroscopy

    Directory of Open Access Journals (Sweden)

    Md. Abdul Mannan

    2012-01-01

    Full Text Available Molecular orientations for thin films of one-dimensional silicon polymers grown by vacuum evaporation have been assigned by near-edge X-ray absorption fine structure (NEXAFS using linearly polarized synchrotron radiation. The polymer investigated was polydimethylsilane (PDMS which is the simplest stable silicon polymer, and one of the candidate materials for one-dimensional molecular wire. For PDMS films deposited on highly oriented pyrolytic graphite (HOPG, four resonance peaks have been identified in the Si K-edge NEXAFS spectra. Among these peaks, the intensities of the two peaks lower-energy at 1842.0 eV and 1843.2 eV were found to be strongly polarization dependent. The peaks are assigned to the resonance excitations from the Si 1s to σ∗ pyz and σ∗ px orbitals localized at the Si–C and Si–Si bonds, respectively. Quantitative evaluation of the polarization dependence of the NEXAFS spectra revealed that the molecules are self-assembled on HOPG surface, and the backbones of the PDMS are oriented nearly parallel to the surface. The observed orientation is opposite to the previously observed results for PDMS on the other surfaces such as oxide (indium tin oxide and metal (polycrystalline copper. The flat-lying feature of PDMS observed only on HOPG surface is attributed to the interaction between CH bonds in PDMS and π orbitals in HOPG surface.

  5. 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.

  6. Full-potential theoretical investigations of electron inelastic mean free paths and extended x-ray absorption fine structure in molybdenum

    International Nuclear Information System (INIS)

    Chantler, C T; Bourke, J D

    2014-01-01

    X-ray absorption fine structure (XAFS) spectroscopy is one of the most robust, adaptable, and widely used structural analysis tools available for a range of material classes from bulk solids to aqueous solutions and active catalytic structures. Recent developments in XAFS theory have enabled high-accuracy calculations of spectra over an extended energy range using full-potential cluster modelling, and have demonstrated particular sensitivity in XAFS to a fundamental electron transport property—the electron inelastic mean free path (IMFP). We develop electron IMFP theory using a unique hybrid model that simultaneously incorporates second-order excitation losses, while precisely accounting for optical transitions dictated by the complex band structure of the solid. These advances are coupled with improved XAFS modelling to determine wide energy-range absorption spectra for molybdenum. This represents a critical test case of the theory, as measurements of molybdenum K-edge XAFS represent the most accurate determinations of XAFS spectra for any material. We find that we are able to reproduce an extended range of oscillatory structure in the absorption spectrum, and demonstrate a first-time theoretical determination of the absorption coefficient of molybdenum over the entire extended XAFS range utilizing a full-potential cluster model. (paper)

  7. 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. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Local structure in (MnS)2x(CuInS2)1-x alloys

    International Nuclear Information System (INIS)

    Pietnoczka, A.; Bacewicz, R.; Schorr, S.

    2006-01-01

    Local structure around Mn atoms in (MnS) 2x (CuInS 2 ) 1-x alloys for x≤0.09 has been determined using near-edge and extended X-ray absorption fine structure (XANES and EXAFS) measured at the Mn K-edge. We found that for the Mn concentration up to 9 at% Mn atoms substitute preferentially for indium in the chalcopyrite lattice. The Mn-S bond length is 2.43±0.015 Aa, and is about 2% shorter than the In-S bond length. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  9. Experimental studies on the electronic structure of pyrite FeS2 films prepared by thermally sulfurizing iron films

    International Nuclear Information System (INIS)

    Zhang Hui; Wang Baoyi; Zhang Rengang; Zhang Zhe; Wei Long; Qian Haijie; Su Run; Kui Rexi

    2006-01-01

    Pyrite FeS 2 films have been prepared by thermally sulfurizing iron films deposited by magnetron sputtering. The electronic structures were studies by X-ray absorption near edge structure and X-ray photoemission spectrum. The results show that an S 3p valence band with relatively higher intensity compared to the calculation exists in 2-10 eV range and a high density below the Fermi level of Fe 3d states were detected. A second gap of 2.8 eV in the unoccupied density of states was found above the conduction band which was 2.4 eV by experimentally calculation. The difference between t 2g and e g which were formed in an octahedral crystal field was computed to be 2.1 eV. (authors)

  10. 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.

  11. Irregular distribution of metal ions in ferrites prepared by co-precipitation technique structure analysis of Mn-Zn ferrite using extended X-ray absorption fine structure

    International Nuclear Information System (INIS)

    Jeyadevan, B.; Tohji, K.; Nakatsuka, K.; Narayanasamy, A.

    2000-01-01

    The tetrahedral/octahedral site occupancy of non-magnetic zinc ion, added to maximize the net magnetic moment of mixed ferrites has been found to depend on the method of preparation. In this paper, we qualitatively analyze the metal ion distribution in Mn-Zn ferrite particles prepared by co-precipitation and ceramic methods using extended X-ray absorption fine structure (EXAFS) technique. The results suggest that the differences observed in the magnetic properties of the samples prepared by different methods are not only due to the difference in particle size but also due to the difference in cation distribution. The difference in cation distributions between ferrites of similar composition prepared differently has been found to depend on the crystal field stability energies of the metal ion of interest and associated cations

  12. Observation of infrared absorption of InAs quantum dot structures in AlGaAs matrix toward high-efficiency solar cells

    Science.gov (United States)

    Yoshikawa, Hirofumi; Watanabe, Katsuyuki; Kotani, Teruhisa; Izumi, Makoto; Iwamoto, Satoshi; Arakawa, Yasuhiko

    2018-06-01

    In accordance with the detailed balance limit model of single-intermediate-band solar cells (IBSCs), the optimum matrix bandgap and IB–conduction band (CB) energy gap are ∼1.9 and 0.7 eV, respectively. We present the room-temperature polarized infrared absorption of 20 stacked InAs quantum dot (QD) structures in the Al0.32Ga0.68As matrix with a bandgap of ∼1.9 eV for the design of high-efficiency IBSCs by using a multipass waveguide geometry. We find that the IB–CB absorption is almost independent of the light polarization, and estimate the magnitude of the absorption per QD layer to be ∼0.01%. We also find that the IB–CB absorption edge of QD structures with a wide-gap matrix is ∼0.41 eV. These results indicate that both the significant increase in the magnitude of IB–CB absorption and the lower energy of the IB state for the higher IB–CB energy gap are necessary toward the realization of high-efficiency IBSCs.

  13. 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...

  14. Molybdenum reduction in a sulfidic lake: Evidence from X-ray absorption fine-structure spectroscopy and implications for the Mo paleoproxy

    DEFF Research Database (Denmark)

    Dahl, T. W.; Chappaz, A.; Fitts, J. P.

    2013-01-01

    and the ultimate Mo host in euxinic sediments are not well understood. We used X-ray absorption fine structure (XAFS) spectroscopy to determine the oxidation state and the molecular coordination environment of pristine, solid phase Mo in sediments from permanently euxinic Lake Cadagno, Switzerland. Samples were...

  15. High Aspect Ratio Plasmonic Nanotrench Structures with Large Active Surface Area for Label-Free Mid-Infrared Molecular Absorption Sensing

    DEFF Research Database (Denmark)

    Shkondin, Evgeniy; Repän, Taavi; Panah, Mohammad Esmail Aryaee

    2018-01-01

    . Here, we demonstrate the enhancement of infrared absorption in plasmonic trench structures that function as hyperbolic metamaterials. The metamaterial is composed of plasmonic trenches made of aluminum-doped zinc oxide. We use a 5 nm thick silica layer as a model analyte conformally coated around...

  16. Investigation of structural and hydrogen absorption properties in the LaNi5-xPtx-H2 system

    International Nuclear Information System (INIS)

    Joubert, J.-M.; Charton, J.; Percheron-Guegan, A.

    2003-01-01

    The substitution of nickel by platinum in the binary LaNi 5 compound (CaCu 5 structure type, a=5.019(1) A, c=3.981(1) A, space group P6/mmm) and its effect on the hydrogenation properties was studied. The phase LaNi 5-x Pt x has a homogeneity domain ranging from x=0 to 5. For x 3. Contrary to what is observed in other systems, the hydrogen absorption plateau pressure was found to increase as a function of the cell volume. Powder neutron diffraction experiments were conducted for two deuterated compounds with x=0.25 and 0.75. Deuterium partial ordering occurs in the case of x=0.25 leading to a symmetry decrease to the space group P6mm (LaNi 4.75 Pt 0.25 D 5.23 , a=4.225(1) A, c=5.357(1) A, Z=1, R Bragg =3.3%). For x=0.75, an orthorhombic superstructure based on the CaCu 5 -type lattice was found (LaNi 4.25 Pt 0.75 D 2.61 , a orth =√3a hex =9.089(1) A, b orth =b hex =5.272(1) A, c orth =2c hex =8.145(1) A, Z=4, SG Ibam, R Bragg =6.1%)

  17. Bond length variation in Zn substituted NiO studied from extended X-ray absorption fine structure

    Science.gov (United States)

    Singh, S. D.; Poswal, A. K.; Kamal, C.; Rajput, Parasmani; Chakrabarti, Aparna; Jha, S. N.; Ganguli, Tapas

    2017-06-01

    Bond length behavior for Zn substituted NiO is determined through extended x-ray absorption fine structure (EXAFS) measurements performed at ambient conditions. We report bond length value of 2.11±0.01 Å for Zn-O of rock salt (RS) symmetry, when Zn is doped in RS NiO. Bond length for Zn substituted NiO RS ternary solid solutions shows relaxed behavior for Zn-O bond, while it shows un-relaxed behavior for Ni-O bond. These observations are further supported by first-principles calculations. It is also inferred that Zn sublattice remains nearly unchanged with increase in lattice parameter. On the other hand, Ni sublattice dilates for Zn compositions up to 20% to accommodate increase in the lattice parameter. However, for Zn compositions more than 20%, it does not further dilate. It has been attributed to the large disorder that is incorporated in the system at and beyond 20% of Zn incorporation in the cubic RS lattice of ternary solid solutions. For these large percentages of Zn incorporation, the Ni and the Zn atoms re-arrange themselves microscopically about the same nominal bond length rather than systematically increase in magnitude to minimize the energy of the system. This results in an increase in the Debye-Waller factor with increase in the Zn concentration rather than a systematic increase in the bond lengths.

  18. Physical Absorption of Green House Gases in Amines: The Influence of Functionality, Structure, and Cross-Interactions.

    Science.gov (United States)

    Orozco, Gustavo A; Lachet, Véronique; Mackie, Allan D

    2016-12-29

    Monte Carlo simulations were performed in the isothermal-isobaric ensemble (NPT) to calculate the Henry constants of methane (CH 4 ), nitrous oxide (N 2 O), and carbon dioxide (CO 2 ) in pure H 2 O, amines, and alkanolamines using the classical Lorentz-Berthelot combining rules (L-B). The Henry constants of N 2 O and CO 2 in water are highly overestimated and motivated us to propose a new set of unlike interactions. Contrarily, the Henry constant of N 2 O in MEA is underestimated by around 40%, and again, a new reoptimized cross unlike parameter is able to reproduce the constant to within 10%. An analysis is given of the relationship between the physical absorption of these gases and the chemical structure or functionality of 12 molecules including amines and alkanolamines using the anisotropic united atom intermolecular potential (AUA4). Finally, the solubility of N 2 O in an aqueous solution of monoethanolamine (MEA) at 30% (wt) was also studied. A Henry constant within 7% of the experimental value was found by using the reoptimized parameters along with L-B to account for the MEA + H 2 O unlike interactions. This very good agreement without additional adjustments for the MEA + H 2 O system may be attributed to the good excess properties predictions found in previous works for the binary mixture (MEA + H 2 O). However, further work, including additional alkanolamines in aqueous solutions at several concentrations, is required to verify this particular point.

  19. 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

  20. 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.

  1. Micromechanics of Amorphous Metal/Polymer Hybrid Structures with 3D Cellular Architectures: Size Effects, Buckling Behavior, and Energy Absorption Capability.

    Science.gov (United States)

    Mieszala, Maxime; Hasegawa, Madoka; Guillonneau, Gaylord; Bauer, Jens; Raghavan, Rejin; Frantz, Cédric; Kraft, Oliver; Mischler, Stefano; Michler, Johann; Philippe, Laetitia

    2017-02-01

    By designing advantageous cellular geometries and combining the material size effects at the nanometer scale, lightweight hybrid microarchitectured materials with tailored structural properties are achieved. Prior studies reported the mechanical properties of high strength cellular ceramic composites, obtained by atomic layer deposition. However, few studies have examined the properties of similar structures with metal coatings. To determine the mechanical performance of polymer cellular structures reinforced with a metal coating, 3D laser lithography and electroless deposition of an amorphous layer of nickel-boron (NiB) is used for the first time to produce metal/polymer hybrid structures. In this work, the mechanical response of microarchitectured structures is investigated with an emphasis on the effects of the architecture and the amorphous NiB thickness on their deformation mechanisms and energy absorption capability. Microcompression experiments show an enhancement of the mechanical properties with the NiB thickness, suggesting that the deformation mechanism and the buckling behavior are controlled by the brittle-to-ductile transition in the NiB layer. In addition, the energy absorption properties demonstrate the possibility of tuning the energy absorption efficiency with adequate designs. These findings suggest that microarchitectured metal/polymer hybrid structures are effective in producing materials with unique property combinations. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Optical and mechanical design of the extended x-ray absorption fine structure (EXAFS) beam-line at Indus-II synchrotron source

    International Nuclear Information System (INIS)

    Das, N.C.; Jha, S.N.; Bhattacharyya, D.; Sinha, A.K.; Mishra, V.K.; Verma, Vishnu; Ghosh, A.K.

    2002-11-01

    An extended x-ray absorption fine structure (EXAFS) beam line for x-ray absorption studies using energy dispersive geometry and position sensitive detector is being designed for the INDUS-II Synchrotron source. The beam line would be used for doing x-ray absorption experiments involving measurements of fme structures above the absorption edge of different species of atoms in a material The results of the above experiments would lead to the determination of different important structural parameters of materials viz.. inter-atomic distance. co-ordination number, degree of disorder and radial distribution function etc. The optical design of the beam line has been completed based on the working principle that a single crystal bent in the shape of an ellipse by a crystal bender would act as a dispersing as well as focusing element. The mechanical design of the beam line including the crystal bender has also been completed and discussed here. Calculations have been done to detennine the temperature profile on the different components of the beam line under exposure to synchrotron radiation and proper cooling channels have been designed to bring down the heat load on the components. (author)

  3. Temperature-Induced Large Broadening and Blue Shift in the Electronic Band Structure and Optical Absorption of Methylammonium Lead Iodide Perovskite.

    Science.gov (United States)

    Yang, Jia-Yue; Hu, Ming

    2017-08-17

    The power conversion efficiency of hybrid halide perovskite solar cells is profoundly influenced by the operating temperature. Here we investigate the temperature influence on the electronic band structure and optical absorption of cubic CH 3 NH 3 PbI 3 from first-principles by accounting for both the electron-phonon interaction and thermal expansion. Within the framework of density functional perturbation theory, the electron-phonon coupling induces slightly enlarged band gap and strongly broadened electronic relaxation time as temperature increases. The large broadening effect is mainly due to the presence of cation organic atoms. Consequently, the temperature-dependent absorption peak exhibits blue-shift position, decreased amplitude, and broadened width. This work uncovers the atomistic origin of temperature influence on the optical absorption of cubic CH 3 NH 3 PbI 3 and can provide guidance to design high-performance hybrid halide perovskite solar cells at different operating temperatures.

  4. Structural determination of individual chemical species in a mixed system by iterative transformation factor analysis-based X-ray absorption spectroscopy combined with UV-visible absorption and quantum chemical calculation.

    Science.gov (United States)

    Ikeda, Atsushi; Hennig, Christoph; Rossberg, André; Tsushima, Satoru; Scheinost, Andreas C; Bernhard, Gert

    2008-02-15

    A multitechnique approach using extended X-ray absorption fine structure (EXAFS) spectroscopy based on iterative transformation factor analysis (ITFA), UV-visible absorption spectroscopy, and density functional theory (DFT) calculations has been performed in order to investigate the speciation of uranium(VI) nitrate species in acetonitrile and to identify the complex structure of individual species in the system. UV-visible spectral titration suggests that there are four different species in the system, that is, pure solvated species, mono-, di-, and trinitrate species. The pure EXAFS spectra of these individual species are extracted by ITFA from the measured spectral mixtures on the basis of the speciation distribution profile calculated from the UV-visible data. Data analysis of the extracted EXAFS spectra, with the help of DFT calculations, reveals the most probable complex structures of the individual species. The pure solvated species corresponds to a uranyl hydrate complex with an equatorial coordination number (CNeq) of 5, [UO2(H2O)5]2+. Nitrate ions tend to coordinate to the uranyl(VI) ion in a bidentate fashion rather than a unidentate one in acetonitrile for all the nitrate species. The mononitrate species forms the complex of [UO2(H2O)3NO3]+ with a CNeq value of 5, while the di- and trinitrate species have a CNeq value of 6, corresponding to [UO2(H2O)2(NO3)2]0 (D2h) and [UO2(NO3)3]- (D3h), respectively.

  5. Short-range order structures of self-assembled Ge quantum dots probed by multiple-scattering extended x-ray absorption fine structure

    International Nuclear Information System (INIS)

    Sun Zhihu; Wei Shiqiang; Kolobov, A.V.; Oyanagi, H.; Brunner, K.

    2005-01-01

    Multiple-scattering extended x-ray absorption fine structure (MS-EXAFS) has been used to investigate the local structures around Ge atoms in self-assembled Ge-Si quantum dots (QDs) grown on Si(001) substrate. The MS effect of Ge QDs is dominated by the scattering path Ge 0 →B 1 →B 2 →Ge 0 (DS2), which contributes a signal destructively interfering with that of the second shell single-scattering path (SS2). MS-EXAFS analysis reveals that the degree of Ge-Si intermixing for Ge-Si QDs strongly depends on the temperature at which the silicon cap layer is overgrown. It is found that the interatomic distances (R Ge-Ge and R Ge-Si ) within the third nearest-neighbor shells in Ge-Si QDs indicate the compressively strained nature of QDs. The present study demonstrates that the MS-EXAFS provides detailed information on the QDs strain and the Ge-Si mixing beyond the nearest neighbors

  6. Structural disorder and electronic hybridization in NicMg1-cO solid solutions probed by XANES at the oxygen K edge

    International Nuclear Information System (INIS)

    Chen Dongliang; Zhong Jun; Chu Wangsheng; Wu Ziyu; Kuzmin, Alexei; Mironova-Ulmane, Nina; Marcelli, Augusto

    2007-01-01

    A series of Ni c Mg 1-c O solid solutions has been studied for the first time looking at the structural disorder by means of x-ray absorption near-edge-structure (XANES) spectroscopy at the oxygen K edge. The experimental XANES signals were analysed within the full multiple scattering formalism and were interpreted taking into account clusters of up to 15 coordination shells around an absorbing oxygen atom. The substitution of nickel atoms by magnesium atoms results in a dramatic decrease of the empty density of states in the conduction band close to the Fermi level due to an exchange of the 3d(Ni)-2p(O) interaction with 3p(Mg)-2p(O). Besides, a simultaneous small decrease of the 3d(Ni)-2p(O) hybridization is also induced by the lattice expansion, determined by the difference in ionic radii between nickel and magnesium ions

  7. Structural disorder and electronic hybridization in Ni{sub c}Mg{sub 1-c}O solid solutions probed by XANES at the oxygen K edge

    Energy Technology Data Exchange (ETDEWEB)

    Chen Dongliang [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Zhong Jun [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Chu Wangsheng [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Wu Ziyu [Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Kuzmin, Alexei [Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia); Mironova-Ulmane, Nina [Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga (Latvia); Marcelli, Augusto [Laboratori Nazionali di Frascati, Istituto Nazionale di Fisica Nucleare, PO Box 13, 00044 Frascati (Italy)

    2007-09-05

    A series of Ni{sub c}Mg{sub 1-c}O solid solutions has been studied for the first time looking at the structural disorder by means of x-ray absorption near-edge-structure (XANES) spectroscopy at the oxygen K edge. The experimental XANES signals were analysed within the full multiple scattering formalism and were interpreted taking into account clusters of up to 15 coordination shells around an absorbing oxygen atom. The substitution of nickel atoms by magnesium atoms results in a dramatic decrease of the empty density of states in the conduction band close to the Fermi level due to an exchange of the 3d(Ni)-2p(O) interaction with 3p(Mg)-2p(O). Besides, a simultaneous small decrease of the 3d(Ni)-2p(O) hybridization is also induced by the lattice expansion, determined by the difference in ionic radii between nickel and magnesium ions.

  8. Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4.

    Science.gov (United States)

    Šipr, Ondřej; Vackář, Jiří; Kuzmin, Alexei

    2016-11-01

    Polarization-dependent damping of the fine structure in the Cu K-edge spectrum of creatinium tetrachlorocuprate [(creat) 2 CuCl 4 ] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.

  9. 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.

  10. Note: Application of a pixel-array area detector to simultaneous single crystal x-ray diffraction and x-ray absorption spectroscopy measurements

    International Nuclear Information System (INIS)

    Sun, Cheng-Jun; Brewe, Dale L.; Heald, Steve M.; Zhang, Bangmin; Chen, Jing-Sheng; Chow, G. M.; Venkatesan, T.

    2014-01-01

    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 Pr 0.67 Sr 0.33 MnO 3 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

  11. 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

    High-valent Mn-oxo species have been suggested to have a catalytically important role in the water splitting reaction which occurs in the Photosystem II membrane protein. In this study, five- and six-coordinate mononuclear Mn(V) compounds were investigated by polarized X-ray absorption spectroscopy...... 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......-edge peak. This component was interpreted as a 1s to 3d(xz,yz) transition with 4px,y mixing, due to the displacement of the Mn atom out of the equatorial plane. The XANES results have been correlated to DFT calculations, and the spectra have been simulated using a TD (time-dependent)-DFT approach...

  12. New set-up for high-quality soft-X-ray absorption spectroscopy of large organic molecules in the gas phase

    Energy Technology Data Exchange (ETDEWEB)

    Holch, Florian; Huebner, Dominique [Universitaet Wuerzburg, Experimentelle Physik VII, Am and Roentgen Reasearch Center for Complex Materials (RCCM) Hubland, 97074 Wuerzburg (Germany); Fink, Rainer [Universitaet Erlangen-Nuernberg, ICMM and CENEM, Egerlandstrasse 3, 91058 Erlangen (Germany); Schoell, Achim, E-mail: achim.schoell@physik.uni-wuerzburg.de [Universitaet Wuerzburg, Experimentelle Physik VII, Am and Roentgen Reasearch Center for Complex Materials (RCCM) Hubland, 97074 Wuerzburg (Germany); Umbach, Eberhard [Karlsruhe Institute of Technology, 76021 Karlsruhe (Germany)

    2011-11-15

    Highlights: {yields} We present a new set-up for x-ray absorption (NEXAFS) on large molecules in the gas-phase. {yields} The cell has a confined volume and can be heated. {yields} The spectra can be acquired fast, are of very high quality with respect tosignal-to-noise ratio and energy resolution. {yields} This allowsthe analysis of spectroscopic details (e.g. solid state effects by comparing gas- and condensed phase data). - Abstract: We present a new experimental set-up for the investigation of large (>128 amu) organic molecules in the gas-phase by means of near-edge X-ray absorption fine structure spectroscopy in the soft X-ray range. Our approach uses a gas cell, which is sealed off against the surrounding vacuum and which can be heated above the sublimation temperature of the respective molecular compound. Using a confined volume rather than a molecular beam yields short acquisition times and intense signals due to the high molecular density, which can be tuned by the container temperature. In turn, the resulting spectra are of very high quality with respect to signal-to-noise ratio and energy resolution, which are the essential aspects for the analysis of fine spectroscopic details. Using the examples of ANQ, NTCDA, and PTCDA, specific challenges of gas phase measurements on large organic molecules with high sublimation temperatures are addressed in detail with respect to the presented set-up and possible ways to tackle them are outlined.

  13. 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.

    2017-06-01

    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.

  14. Calcium absorption

    International Nuclear Information System (INIS)

    Carlmark, B.; Reizenstein, P.; Dudley, R.A.

    1976-01-01

    The methods most commonly used to measure the absorption and retention of orally administered calcium are reviewed. Nearly all make use of calcium radioisotopes. The magnitude of calcium absorption and retention depends upon the chemical form and amount of calcium administered, and the clinical and nutritional status of the subject; these influences are briefly surveyed. (author)

  15. Absorption studies

    International Nuclear Information System (INIS)

    Ganatra, R.D.

    1992-01-01

    Absorption studies were once quite popular but hardly anyone does them these days. It is easier to estimate the blood level of the nutrient directly by radioimmunoassay (RIA). However, the information obtained by estimating the blood levels of the nutrients is not the same that can be obtained from the absorption studies. Absorption studies are primarily done to find out whether some of the essential nutrients are absorbed from the gut or not and if they are absorbed, to determine how much is being absorbed. In the advanced countries, these tests were mostly done to detect pernicious anaemia where vitamin B 12 is not absorbed because of the lack of the intrinsic factor in the stomach. In the tropical countries, ''malabsorption syndrome'' is quire common. In this condition, several nutrients like fat, folic acid and vitamin B 12 are not absorbed. It is possible to study absorption of these nutrients by radioisotopic absorption studies

  16. 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.

  17. X-ray absorption spectroscopy in biological systems. Opportunities and limitations

    International Nuclear Information System (INIS)

    Bovenkamp, Gudrun Lisa

    2013-05-01

    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 3 - and Ag L 3 -XANES spectra with regard to their chemical environment. It was shown that Pb L 3 - and Ag L 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.

  18. Annealing induced atomic rearrangements on (Ga,In) (N,As) probed by hard X-ray photoelectron spectroscopy and X-ray absorption fine structure.

    Science.gov (United States)

    Ishikawa, Fumitaro; Higashi, Kotaro; Fuyuno, Satoshi; Morifuji, Masato; Kondow, Masahiko; Trampert, Achim

    2018-04-13

    We study the effects of annealing on (Ga 0.64 ,In 0.36 ) (N 0.045 ,As 0.955 ) using hard X-ray photoelectron spectroscopy and X-ray absorption fine structure measurements. We observed surface oxidation and termination of the N-As bond defects caused by the annealing process. Specifically, we observed a characteristic chemical shift towards lower binding energies in the photoelectron spectra related to In. This phenomenon appears to be caused by the atomic arrangement, which produces increased In-N bond configurations within the matrix, as indicated by the X-ray absorption fine structure measurements. The reduction in the binding energies of group-III In, which occurs concomitantly with the atomic rearrangements of the matrix, causes the differences in the electronic properties of the system before and after annealing.

  19. 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.)

  20. Folate absorption

    International Nuclear Information System (INIS)

    Baker, S.J.

    1976-01-01

    Folate is the generic term given to numerous compounds of pteroic acid with glutamic acid. Knowledge of absorption is limited because of the complexities introduced by the variety of compounds and because of the inadequacy of investigational methods. Two assay methods are in use, namely microbiological and radioactive. Techniques used to study absorption include measurement of urinary excretion, serum concentration, faecal excretion, intestinal perfusion, and haematological response. It is probably necessary to test absorption of both pteroylmonoglutamic acid and one or more polyglutamates, and such tests would be facilitated by availability of synthesized compounds labelled with radioactive tracers at specifically selected sites. (author)

  1. Low Z elements (Mg, Al, and Si) K-edge X-ray absorption spectroscopy in minerals and disordered systems

    International Nuclear Information System (INIS)

    Ildefonse, P.; Calas, G.; Flank, A.M.; Lagarde, P.

    1995-01-01

    Soft X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopy have been performed at the Mg-, Al- and Si-K edges in order to establish the ability of this spectroscopy to derive structural information in disordered solids such as glasses and gels. Mg- and Al-K XANES are good structural probes to determine the coordination state of these elements in important minerals, glasses and gels. In a CaO-MgO-2SiO 2 glass Mg XANES spectra differ from that found in the crystalline equivalent, with a significant shift of the edge maxima to lower energy, consistent with a CN lower than 6. Mg-EXAFS on the same sample are in agreement and indicate the presence of 5-coordinated Mg with Mg-O distances of 2.01 A. In aluminosilicate gels, Al-K XANES has been used to investigate the [4]Al/Al total ratios. These ratios increase as the Al/Si ratios decrease. Aluminosilicate and ferric-silicate gels were studied by using Si-K edge XANES. XANES spectra differ significantly among the samples studied. Aluminosilicate gels with Al/Si=1 present a different Al and Si local environment from that known in clay minerals with the same Al/Si ratio. The gel-to-mineral transformation thus implies a dissolution-recrystallization mechanism. On the contrary, ferric-silicate gel presents a Si local environment close to that found in nontronite which may be formed by a long range ordering of the initial gels. (orig.)

  2. Low Z elements (Mg, Al, and Si) K-edge X-ray absorption spectroscopy in minerals and disordered systems

    Science.gov (United States)

    Ildefonse, Ph.; Calas, G.; Flank, A. M.; Lagarde, P.

    1995-05-01

    Soft X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopy have been performed at the Mg-, Al- and Si-K edges in order to establish the ability of this spectroscopy to derive structural information in disordered solids such as glasses and gels. Mg- and Al-K XANES are good structural probes to determine the coordination state of these elements in important minerals, glasses and gels. In a CaOsbnd MgOsbnd 2SiO2 glass Mg XANES spectra differ from that found in the crystalline equivalent, with a significant shift of the edge maxima to lower energy, consistent with a CN lower than 6. Mg-EXAFS on the same sample are in agreement and indicate the presence of 5-coordinated Mg with Mgsbnd O distances of 2.01Å. In aluminosilicate gels, Alsbnd K XANES has been used to investigate the [4]Al/Altotal ratios. These ratios increase as the Al/Si ratios decrease. Aluminosilicate and ferric-silicate gels were studied by using Sisbnd K edge XANES. XANES spectra differ significantly among the samples studied. Aluminosilicate gels with Al/Si= 1 present a different Al and Si local environment from that known in clay minerals with the same Al/Si ratio. The gel-to-mineral transformation thus implies a dissolution-recrystallization mechanism. On the contrary, ferric-silicate gel presents a Si local environment close to that found in nontronite which may be formed by a long range ordering of the initial gels.

  3. Behavior of heptavalent technetium in concentrated triflic acid under alpha-irradiation. Technetium-triflate complex characterized by X-ray absorption fine structure spectroscopy and DFT

    Energy Technology Data Exchange (ETDEWEB)

    Denden, Ibtihel; Blain, Guillaume; Fattahi, Massoud [SUBATECH Laboratory, Nantes (France); Roques, Jerome [Paris Sud Univ., Orsay (France). IPN Orsay; Poineau, Frederic [Nevada Univ., Las Vegas, NV (United States). Dept. of Chemistry and Biochemistry; Solari, Pier Lorenzo [CEA, Gif-sur-Yvette (France). DEN/DPC/SEARS; Schlegel, Michel L. [Synchrotron SOLEIL, Gif-sur-Yvette (France)

    2017-04-01

    The nature of the Tc species produced after the alpha-irradiation of Tc(VII) in concentrated triflic acid has been investigated by X-ray absorption fine structure (XAFS) spectroscopy and first principles calculations. Experimental and theoretical results are consistent with the formation of Tc{sup (V)}O(F{sub 3}CSO{sub 3}){sub 2}(H{sub 2}O){sub 2}{sup +}.

  4. Structural evidence for the sorption of Ni(II) atoms on the edges of montmorillonite clay minerals: a polarized X-ray absorption fine structure study

    Science.gov (United States)

    Dähn, Rainer; Scheidegger, André M.; Manceau, Alain; Schlegel, Michel L.; Baeyens, Bart; Bradbury, Michael H.; Chateigner, Daniel

    The nature of surface complexes formed on Ni uptake onto montmorillonite (a dioctahedral smectite) has been investigated over an extended time period by polarized extended X-ray absorption fine structure (P-EXAFS) spectroscopy. Self-supporting films of Ni-sorbed montmorillonite were prepared by contacting Ni and montmorillonite at pH 7.2, high ionic strength (0.3 M NaClO 4), and low Ni concentration ([Ni] initial = 19.9 μM) for 14- and 360-d reaction time. The resulting Ni concentration on the clay varied from 4 to 7 μmol/g. Quantitative texture analysis indicates that the montmorillonite particles were well orientated with respect to the plane of the film. The full width at half maximum of the orientation distribution of the c* axes of individual clay platelets about the normal to the film plane was 44.3° (14-d reaction time) and 47.1° (360-d reaction time). These values were used to correct the coordination numbers determined by P-EXAFS for texture effects. Ni K-edge P-EXAFS spectra were recorded at angles between the incident beam and the film normal equal to 10, 35, 55, and 80°. Spectral analysis led to the identification of three nearest cationic subshells containing 2.0 ± 0.5 Al at 3.0 Å and 2.0 ± 0.5 Si at 3.12 Å and 4.0 ± 0.5 Si at 3.26 Å. These distances are characteristic of edge-sharing linkages between Al and Ni octahedra and of corner-sharing linkages between Ni octahedra and Si tetrahedra, as in clay structures. The angular dependence of the Ni-Al and Ni-Si contributions indicates that Ni-Al pairs are oriented parallel to the film plane, whereas Ni-Si pairs are not. The study reveals the formation of Ni inner-sphere mononuclear surface complexes located at the edges of montmorillonite platelets and thus that heavy metals binding to edge sites is a possible sorption mechanism for dioctahedral smectites. Data analysis further suggests that either the number of neighboring Al atoms slightly increases from 1.6 to 2 or that the structural order

  5. Study and selection of structured packing material: metallic, polymeric or ceramic to operate a column of absorption polluting gases coming from brick kilns efficiently

    International Nuclear Information System (INIS)

    Salazar P, A.

    2012-01-01

    In this research three structured packing materials were characterized: a metallic, polymeric and ceramic. The study of the physical properties of structured packing materials, and their behavior within the absorption column allowed to suggest a gas-liquid contactor material with higher mechanical and chemical resistance, which is more efficient for the treatment of sour gases from brick kilns. To study the mechanical properties (hardness, tension and elastic modulus) were used procedures of the American Society for Testing Materials, as well as resistance to corrosion. The geometric characteristics, the density, the melting temperature and the weight were tested with procedures of the measuring equipment. The structure was evaluated by X-ray diffraction, morphology was observed by scanning electron microscopy coupled to a sound of dispersive energy of X-ray, to quantify elemental chemical composition. The interaction of gas-liquid contactors materials in presence of CO 2 , was evaluated in three absorption columns built of Pyrex glass, with a diameter of 0.1016 m, of 1.5 m in height, 0.0081m 2 cross-sectional area, packed with every kind of material: metallic, polymeric and ceramic, processing a gas flow of 20m 3 / h at 9% CO 2 , in air and a liquid flow to 30% of Mea 5 L/min. The results of the properties studied were by the metallic material: more density, higher roughness, the greater tensile strength, greater resistance to corrosion in the presence of an aqueous solution of monoethanolamine (Mea) to 30% by weight, improvement more efficient absorption of CO 2 , and higher modulus of elasticity. The polymeric material was characterized to have lower hardness, lower roughness, lower density, lower melting temperature, greater resistance to corrosion in the presence of 1 N H 2 SO 4 aqueous solution, and allowed an absorption efficiency of CO 2 , 2% lower than that presented by the material metallic. The ceramic material found to be the hardest of the three

  6. Layered surface structure of gas-atomized high Nb-containing TiAl powder and its impact on laser energy absorption for selective laser melting

    Science.gov (United States)

    Zhou, Y. H.; Lin, S. F.; Hou, Y. H.; Wang, D. W.; Zhou, P.; Han, P. L.; Li, Y. L.; Yan, M.

    2018-05-01

    Ti45Al8Nb alloy (in at.%) is designed to be an important high-temperature material. However, its fabrication through laser-based additive manufacturing is difficult to achieve. We present here that a good understanding of the surface structure of raw material (i.e. Ti45Al8Nb powder) is important for optimizing its process by selective laser melting (SLM). Detailed X-ray photoelectron spectroscopy (XPS) depth profiling and transmission electron microscopy (TEM) analyses were conducted to determine the surface structure of Ti45Al8Nb powder. An envelope structure (∼54.0 nm in thickness) was revealed for the powder, consisting of TiO2 + Nb2O5 (as the outer surface layer)/Al2O3 + Nb2O5 (as the intermediate layer)/Al2O3 (as the inner surface layer)/Ti45Al8Nb (as the matrix). During SLM, this layered surface structure interacted with the incident laser beam and improved the laser absorptivity of Ti45Al8Nb powder by ∼32.21%. SLM experiments demonstrate that the relative density of the as-printed parts can be realized to a high degree (∼98.70%), which confirms good laser energy absorption. Such layered surface structure with appropriate phase constitution is essential for promoting SLM of the Ti45Al8Nb alloy.

  7. Mechanisms of mercury removal by biochars produced from different feedstocks determined using X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Liu, Peng; Ptacek, Carol J.; Blowes, David W.; Landis, Richard C.

    2016-01-01

    Highlights: • Dissolved Hg decreases by >90% with high-T biochars (600 and 700 °C). • Elevated SO 4 2− (up to 1000 mg L −1 ) is released from manure-derived biochar. • XRF results indicate Hg is distributed heterogeneously throughout biochar particles. • S XANES indicates presence of reduced and oxidized S species in biochar. • Hg EXAFS indicate Hg is bound to S atoms in biochar particle when S content is high. - Abstract: Thirty-six biochars produced from distinct feedstocks at different temperatures were evaluated for their potential to remove mercury (Hg) from aqueous solution at environmentally relevant concentrations. Concentrations of total Hg (THg) decreased by >90% in batch systems containing biochars produced at 600 and 700 °C and by 40–90% for biochars produced at 300 °C. Elevated concentrations of SO 4 2− (up to 1000 mg L −1 ) were observed in solutions mixed with manure-based biochars. Sulfur X-ray absorption near edge structure (XANES) analyses indicate the presence of both reduced and oxidized S species in both unwashed and washed biochars. Sulfur XANES spectra obtained from biochars with adsorbed Hg were similar to those of washed biochars. Micro-X-ray fluorescence mapping results indicate that Hg was heterogeneously distributed across biochar particles. Extended X-ray absorption fine structure modeling indicates Hg was bound to S in biochars with high S content and to O and Cl in biochars with low S content. The predominant mechanisms of Hg removal are likely the formation of chemical bonds between Hg and various functional groups on the biochar. This investigation provides information on the effectiveness and mechanisms of Hg removal that is critical for evaluating biochar applications for stabilization of Hg in surface water, groundwater, soils, and sediments.

  8. Mechanisms of mercury removal by biochars produced from different feedstocks determined using X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Peng [Department of Earth and Environmental Sciences, University of Waterloo, 200 University Ave. W., Waterloo, ON N2L 3G1 (Canada); Ptacek, Carol J., E-mail: ptacek@uwaterloo.ca [Department of Earth and Environmental Sciences, University of Waterloo, 200 University Ave. W., Waterloo, ON N2L 3G1 (Canada); Blowes, David W. [Department of Earth and Environmental Sciences, University of Waterloo, 200 University Ave. W., Waterloo, ON N2L 3G1 (Canada); Landis, Richard C. [E I. du Pont de Nemours and Company, 974 Centre Road, Wilmington, DE 19805 (United States)

    2016-05-05

    Highlights: • Dissolved Hg decreases by >90% with high-T biochars (600 and 700 °C). • Elevated SO{sub 4}{sup 2−} (up to 1000 mg L{sup −1}) is released from manure-derived biochar. • XRF results indicate Hg is distributed heterogeneously throughout biochar particles. • S XANES indicates presence of reduced and oxidized S species in biochar. • Hg EXAFS indicate Hg is bound to S atoms in biochar particle when S content is high. - Abstract: Thirty-six biochars produced from distinct feedstocks at different temperatures were evaluated for their potential to remove mercury (Hg) from aqueous solution at environmentally relevant concentrations. Concentrations of total Hg (THg) decreased by >90% in batch systems containing biochars produced at 600 and 700 °C and by 40–90% for biochars produced at 300 °C. Elevated concentrations of SO{sub 4}{sup 2−} (up to 1000 mg L{sup −1}) were observed in solutions mixed with manure-based biochars. Sulfur X-ray absorption near edge structure (XANES) analyses indicate the presence of both reduced and oxidized S species in both unwashed and washed biochars. Sulfur XANES spectra obtained from biochars with adsorbed Hg were similar to those of washed biochars. Micro-X-ray fluorescence mapping results indicate that Hg was heterogeneously distributed across biochar particles. Extended X-ray absorption fine structure modeling indicates Hg was bound to S in biochars with high S content and to O and Cl in biochars with low S content. The predominant mechanisms of Hg removal are likely the formation of chemical bonds between Hg and various functional groups on the biochar. This investigation provides information on the effectiveness and mechanisms of Hg removal that is critical for evaluating biochar applications for stabilization of Hg in surface water, groundwater, soils, and sediments.

  9. Local structure near actinides and nucleating elements in borosilicate glass for nuclear industry: Results of X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Petit-Maire, D.

    1988-01-01

    Possibilities and limits of X-ray absorption spectroscopy for cation site description in silicate glasses and possible applications for complex glasses, like glass for fission product containment, are examined. In borosilicate glasses two types of sites are evidenced for actinides at the valence 4: Coordinance 6 sites with a narrow radial distribution for the distance An-0; higher coordination (7, 8 or more) with a wider and asymmetrical radial distribution. Proportion of low coordinance sites increases when cation size decreases (Th > Np). U and Np VI and V are characterized as actinyles with a chain 0-An-0 practically linear, coordinance in a plane perpendicular to this complex is probably 5. X-ray absorption spectroscopy allows an accurate description of actinide sites in fission product glasses [fr

  10. The social underpinnings of absorptive capacity: the moderating effects of structural holes on innovation generation based on external knowledge

    OpenAIRE

    Tortoriello, Marco

    2015-01-01

    Building on absorptive capacity and social network research, in this paper I investigate how individuals inside the organization use external knowledge to generate innovations. Through original sociometric data collected from 276 scientists, researchers, and engineers from the Research and Development division of a large multinational high-tech company, I show that the effects of external knowledge on individuals' innovativeness are contingent upon individuals' position in the internal social...

  11. Infrared study of the absorption edge of β-InN films grown on GaN/MgO structures

    Science.gov (United States)

    Pérez-Caro, M.; Rodríguez, A. G.; Vidal, M. A.; Navarro-Contreras, H.

    2010-07-01

    Infrared optical studies were carried out in a group of cubic InN samples grown by gas source molecular beam epitaxy on MgO (001) substrates. Room temperature (RT) reflectance and low-temperature (LT) transmittance measurements were performed by using fast Fourier transform infrared spectrometry. Reflectance fittings allowed to establish that β-InN films have large free-carrier concentrations present (>1019 cm-3), a result that is corroborated by Hall effect measurements. Each sample explored exhibited a different optical absorption edge. The Varshni parameters that describe adequately the optical absorption edge responses with temperature are obtained for the set of samples studied. The observed temperatures changes, from LT to RT, are the lowest reported for III-V semiconductor binary compounds. The temperature coefficient of the conduction band depends on the strength of the electron-phonon interaction (e-ph-i), as well as on the thermal expansion. It has been predicted that cubic InN has one of the smallest e-ph-i of all III-V compounds, which is corroborated by these results. The variation in values of absorption edges is clearly consistent with the Burstein-Moss and band renormalization effects, produced by high free electron concentrations. It is shown that the conduction band in β-InN, analogous to wurtzite InN, follows a nonparabolic behavior.

  12. Infrared study of the absorption edge of β-InN films grown on GaN/MgO structures

    International Nuclear Information System (INIS)

    Perez-Caro, M.; Rodriguez, A. G.; Vidal, M. A.; Navarro-Contreras, H.

    2010-01-01

    Infrared optical studies were carried out in a group of cubic InN samples grown by gas source molecular beam epitaxy on MgO (001) substrates. Room temperature (RT) reflectance and low-temperature (LT) transmittance measurements were performed by using fast Fourier transform infrared spectrometry. Reflectance fittings allowed to establish that β-InN films have large free-carrier concentrations present (>10 19 cm -3 ), a result that is corroborated by Hall effect measurements. Each sample explored exhibited a different optical absorption edge. The Varshni parameters that describe adequately the optical absorption edge responses with temperature are obtained for the set of samples studied. The observed temperatures changes, from LT to RT, are the lowest reported for III-V semiconductor binary compounds. The temperature coefficient of the conduction band depends on the strength of the electron-phonon interaction (e-ph-i), as well as on the thermal expansion. It has been predicted that cubic InN has one of the smallest e-ph-i of all III-V compounds, which is corroborated by these results. The variation in values of absorption edges is clearly consistent with the Burstein-Moss and band renormalization effects, produced by high free electron concentrations. It is shown that the conduction band in β-InN, analogous to wurtzite InN, follows a nonparabolic behavior.

  13. 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.

  14. Structure of Ag, Fe and Ge microclusters

    International Nuclear Information System (INIS)

    Montano, P.A.; Shenoy, G.K.; Schulze, W.

    1989-01-01

    The structures of Ag, Fe and Ge microclusters were determined using EXAFS. The measurements were performed over a wide range of clusters sizes. The clusters were prepared using the gas aggregation technique and isolated in solid argon at 4.2 K. The measurements were performed at the National Synchrotron Light Source (NSLS) at beam line X-18B. A strong contraction of the interatomic distances was observed for Ag dimers and multimers. Silver clusters larger than 12 A mean diameter show a small contraction of the nn distance and a structure consistent with an fcc lattice. By contrast clusters smaller than 12 A show the presence of a small expansion and a strong reduction or absence of nnn in the EXAFS signal. This points towards a different crystallographic structure for Ag microclusters with diameter less than 12 A. In iron clusters we observe a gradual reduction of the nn distance as the cluster size decreases. The interatomic distance for iron dimers was determined to be 1.94 A, in good agreement with earlier measurements. The iron microclusters show a bcc structure down to a mean diameter of 9 A. Iron clusters with 9 A mean diameter show a structure inconsistent with a bcc lattice. The new structure is consistent with an fcc or hcp lattice. The measurements on Ge clusters show the presence of only nearest neighbors. There was clear evidence of temporal annealing as determined by variations in the near edge structure of the K-absorption edge. Absorption edge measurements were also performed for free Ge clusters travelling perpendicular to the direction of the synchrotron radiation beam. The measurements performed on the free clusters were consistent with those obtained for matrix isolated clusters. (orig.)

  15. Peculiarities of electronic structure of silicon-on-insulator structures and their interaction with synchrotron radiation

    Directory of Open Access Journals (Sweden)

    Vladimir A. Terekhov

    2015-09-01

    Full Text Available SOI (silicon-on-insulator structures with strained and unstrained silicon layers were studied by ultrasoft X-ray emission spectroscopy and X-ray absorption near edge structure spectroscopy with the use of synchrotron radiation techniques. Analysis of X-ray data has shown a noticeable transformation of the electron energy spectrum and local partial density of states distribution in valence and conduction bands in the strained silicon layer of the SOI structure. USXES Si L2,3 spectra analysis revealed a decrease of the distance between the L2v′ и L1v points in the valence band of the strained silicon layer as well as a shift of the first two maxima of the XANES first derivation spectra to the higher energies with respect to conduction band bottom Ec. At the same time the X-ray standing waves of synchrotron radiation (λ~12–20 nm are formed in the silicon-on-insulator structure with and without strains of the silicon layer. Moreover changing the synchrotron radiation grazing angle θ by 2° leads to a change of the electromagnetic field phase to the opposite.

  16. 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.

  17. Structural motifs of pre-nucleation clusters.

    Science.gov (United States)

    Zhang, Y; Türkmen, I R; Wassermann, B; Erko, A; Rühl, E

    2013-10-07

    Structural motifs of pre-nucleation clusters prepared in single, optically levitated supersaturated aqueous aerosol microparticles containing CaBr2 as a model system are reported. Cluster formation is identified by means of X-ray absorption in the Br K-edge regime. The salt concentration beyond the saturation point is varied by controlling the humidity in the ambient atmosphere surrounding the 15-30 μm microdroplets. This leads to the formation of metastable supersaturated liquid particles. Distinct spectral shifts in near-edge spectra as a function of salt concentration are observed, in which the energy position of the Br K-edge is red-shifted by up to 7.1 ± 0.4 eV if the dilute solution is compared to the solid. The K-edge positions of supersaturated solutions are found between these limits. The changes in electronic structure are rationalized in terms of the formation of pre-nucleation clusters. This assumption is verified by spectral simulations using first-principle density functional theory and molecular dynamics calculations, in which structural motifs are considered, explaining the experimental results. These consist of solvated CaBr2 moieties, rather than building blocks forming calcium bromide hexahydrates, the crystal system that is formed by drying aqueous CaBr2 solutions.

  18. Surface geometry of BaO on W(100): A surface-extended x-ray-absorption fine-structure study

    International Nuclear Information System (INIS)

    Shih, A.; Hor, C.; Elam, W.; Kirkland, J.; Mueller, D.

    1991-01-01

    A surface-extended x-ray-absorption fine-structure study of ordered monolayers of coadsorbed barium and oxygen on a single-crystal W(100) surface is described. A (√2 x √2 )R45 degree structure with a stoichiometric barium-to-oxygen ratio, and a (2 √2 x √2 )R45 degree structure with a nearly 1:2 barium-to-oxygen atomic ratio both form on W(100). The surface-extended x-ray-absorption fine-structure results indicate that all the barium and oxygen atoms are nearly coplanar in the (√2 x √2 )R45 degree overlayer. The Ba-to-O distance in this overlayer is 3.20 ±0.05 A and β=82 degree ±5 degree, where β is the angle between the Ba-O internuclear axis and the surface normal. For the (2 √2 x √2 )R45 degree overlayer, there are two types of oxygen sites. Oxygen atoms nearly coplanar with the barium atoms are also present in these films with a Ba-to-O distance of 3.27±0.05 A and β=75±4 degree. Additional oxygen atoms lie outside the barium plane at a distance 2.03±0.05 A and β=23±10 degree from the nearest barium atoms

  19. Narrative absorption

    DEFF Research Database (Denmark)

    Narrative Absorption brings together research from the social sciences and Humanities to solve a number of mysteries: Most of us will have had those moments, of being totally absorbed in a book, a movie, or computer game. Typically we do not have any idea about how we ended up in such a state. No...

  20. 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.

  1. Structure and nature of the metal-support interface: characterization of iridium clusters on magnesium oxide by extended x-ray absorption fine structure spectroscopy

    NARCIS (Netherlands)

    Zon, van F.B.M.; Maloney, S.D.; Gates, B.C.; Koningsberger, D.C.

    1993-01-01

    X-ray absorption spectroscopy was used to characterize the metal-support interface in catalysts consisting of very small Ir clusters of nearly uniform nuclearity on the surface of MgO powder. [Ir4(CO)12] on MgO was converted in high yield into [HIr4(CO)11]- and sep. into [Ir6(CO)15]2-. EXAFS data

  2. Thermal expansion behavior study of Co nanowire array with in situ x-ray diffraction and x-ray absorption fine structure techniques

    Science.gov (United States)

    Mo, Guang; Cai, Quan; Jiang, Longsheng; Wang, Wei; Zhang, Kunhao; Cheng, Weidong; Xing, Xueqing; Chen, Zhongjun; Wu, Zhonghua

    2008-10-01

    In situ x-ray diffraction and x-ray absorption fine structure techniques were used to study the structural change of ordered Co nanowire array with temperature. The results show that the Co nanowires are polycrystalline with hexagonal close packed structure without phase change up until 700 °C. A nonlinear thermal expansion behavior has been found and can be well described by a quadratic equation with the first-order thermal expansion coefficient of 4.3×10-6/°C and the second-order thermal expansion coefficient of 5.9×10-9/°C. The mechanism of this nonlinear thermal expansion behavior is discussed.

  3. Effects of shape and dopant on structural, optical absorption, Raman, and vibrational properties of silver and copper quantum clusters: A density functional theory study

    International Nuclear Information System (INIS)

    Li Wei-Yin; Chen Fu-Yi

    2014-01-01

    We investigate the effects of shape and single-atom doping on the structural, optical absorption, Raman, and vibrational properties of Ag 13 , Ag 12 Cu 1 , Cu 13 , and Cu 12 Ag 1 clusters by using the (time-dependent) density functional theory. The results show that the most stable structures are cuboctahedron (COh) for Ag 13 and icosahedron (Ih) for Cu 13 , Ag 12 Cu 1core , and Cu 12 Ag 1sur . In the visible—near infrared optical absorption, the transitions consist of the interband and the intraband transitions. Moreover, red shifts are observed as follows: 1) clusters change from Ag 12 Cu 1core to Ag 13 to Ag 12 Cu 1sur with the same motifs, 2) the shapes of pure Ag 13 and Ag 12 Cu 1core clusters change from COh to Ih to decahedron (Dh), 3) the shape of Ag 12 Cu 1sur clusters changes from Ih to COh to Dh, and 4) the shapes of pure Cu 13 and Cu 12 Ag 1 clusters change from Ih to Dh to COh. All of the Raman and vibrational spectra exhibit many significant vibrational modes related to the shapes and the compositions of the clusters. The ranges of vibrational spectra of Ag 13 , Ag 12 Cu 1 or Cu 13 , and Cu 12 Ag 1 clusters become narrower and the vibrational intensities increase as the shape of the clusters changes from Ih to Dh to COh. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  4. Extended x-ray absorption fine structure study of MnFeP0.56Si0.44 compound

    International Nuclear Information System (INIS)

    Li Ying-Jie; Haschaolu W; Wurentuya; Song Zhi-Qiang; Ou Zhi-Qiang; Tegus O; Nakai Ikuo

    2015-01-01

    The MnFeP 0.56 Si 0.44 compound is investigated by x-ray diffraction, magnetic measurements, and x-ray absorption fine structure spectroscopy. It crystallizes in Fe 2 P-type structure with the lattice parameters a = b = 5.9823(0) Å and c = 3.4551(1) Å and undergoes a first-order phase transition at the Curie temperature of 255 K. The Fe K edge and Mn K edge x-ray absorption fine structure spectra show that Mn atoms mainly reside at 3g sites, while 3f sites are occupied by Fe atoms. The distances between the absorbing Fe atom and the first and second nearest neighbor Fe atoms in a 3f-layer shift from 2.65 Å and 4.01 Å in the ferromagnetic state to 2.61 Å and 3.96 Å in the paramagnetic phase. On the other hand, the distance between the 3g-layer and 3f-layer changes a little as 2.66 Å–2.73 Å below the Curie temperature and 2.68 Å–2.75 Å above it. (paper)

  5. Diffraction anomalous fine structure using X-ray anomalous dispersion

    International Nuclear Information System (INIS)

    Soejima, Yuji; Kuwajima, Shuichiro

    1998-01-01

    A use of X-ray anomalous dispersion effects for structure investigation has recently been developed by using synchrotron radiation. One of the interesting method is the observation of anomalous fine structure which arise on diffraction intensity in energy region of incident X-ray at and higher than absorption edge. The phenomenon is so called Diffraction Anomalous Fine Structure (DAFS). DAFS originates in the same physical process an that of EXAFS: namely photoelectric effect at the corresponding atom and the interaction of photoelectron waves between the atom and neighboring atoms. In contrast with EXAFS, the method is available for only the crystalline materials, but shows effective advantages of the structure investigations by a use of diffraction: one is the site selectivity and the other is space selectivity. In the present study, demonstrations of a use of X-ray anomalous dispersion effect for the superstructure determination will be given for the case of PbZrO 3 , then recent trial investigations of DAFS in particular on the superlattice reflections will be introduced. In addition, we discuss about Forbidden Reflection near Edge Diffraction (FRED) which is more recently investigated as a new method of the structure analysis. (author)

  6. Structural, electronic structure and antibacterial properties of graphene-oxide nano-sheets

    Science.gov (United States)

    Sharma, Aditya; Varshney, Mayora; Nanda, Sitansu Sekhar; Shin, Hyun Joon; Kim, Namdong; Yi, Dong Kee; Chae, Keun-Hwa; Ok Won, Sung

    2018-04-01

    Correlation between the structural/electronic structure properties and bio-activity of graphene-based materials need to be thoroughly evaluated before their commercial implementation in the health and environment precincts. To better investigate the local hybridization of sp2/sp3 orbitals of the functional groups of graphene-oxide (GO) and their execution in the antimicrobial mechanism, we exemplify the antibacterial activity of GO sheets towards the Escherichia coli bacteria (E. coli) by applying the field-emission scanning electron microscopy (FESEM), near edge X-ray absorption fine structure (NEXAFS) and scanning transmission X-ray microscope (STXM) techniques. C K-edge and O K-edge NEXAFS spectra have revealed lesser sp2 carbon atoms in the aromatic ring and attachment of functional oxygen groups at GO sheets. Entrapment of E. coli bacteria by GO sheets is evidenced by FESEM investigations and has also been corroborated by nano-scale imaging of bacteria using the STXM. Spectroscopy evidence of functional oxygen moieties with GO sheets and physiochemical entrapment of E. coli bacteria have assisted us to elaborate the mechanism of cellular oxidative stress-induced disruption of bacterial membrane.

  7. Electronic structure, magnetic and structural properties of Ni doped ZnO nanoparticles

    International Nuclear Information System (INIS)

    Kumar, Shalendra; Vats, Prashant; Gautam, S.; Gupta, V.P.; Verma, K.D.; Chae, K.H.; Hashim, Mohd; Choi, H.K.

    2014-01-01

    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 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 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 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

  8. Structural Analysis of Shipping Casks, Vol. 9. Energy Absorption Capabilities of Plastically Deformed Struts Under Specified Impact Loading Conditions (Thesis)

    International Nuclear Information System (INIS)

    Davis, F.C.

    2001-01-01

    The purpose of this investigation was to determine the energy absorption characteristics of plastically deformed inclined struts under impact loading. This information is needed to provide a usable method by which designers and analysts of shipping casks for radioactive or fissile materials can determine the energy absorption capabilities of external longitudinal fins on cylindrical casks under specified impact conditions. A survey of technical literature related to experimental determination of the dynamic plastic behavior of struts revealed no information directly applicable to the immediate problem, especially in the impact velocity ranges desired, and an experimental program was conducted to obtain the needed data. Mild-steel struts with rectangular cross sections were impacted by free-falling weights dropped from known heights. These struts or fin specimens were inclined at five different angles to simulate different angles of impact that fins on a shipping cask could experience under certain accident conditions. The resisting force of the deforming strut was measured and recorded as a function of time by using load cells instrumented with resistance strain gage bridges, signal conditioning equipment, an oscilloscope, and a Polaroid camera. The acceleration of the impacting weight was measured and recorded as a function of time during the latter portion of the testing program by using an accelerometer attached to the drop hammer, appropriate signal conditioning equipment, the oscilloscope, and the camera. A digital computer program was prepared to numerically integrate the force-time and acceleration-time data recorded during the tests to obtain deformation-time data. The force-displacement relationships were then integrated to obtain values of absorbed energy with respect to deformation or time. The results for various fin specimen geometries and impact angles are presented graphically, and these curves may be used to compute the energy absorption capacity of

  9. Absorptive products

    International Nuclear Information System (INIS)

    Assarsson, P.G.; King, P.A.

    1976-01-01

    Applications for hydrophile gels produced by the radiation induced cross-linking in aqueous solution of polyethylene oxide and starch, as described in Norwegian patent 133501 (INIS RN 281494), such as sanitary napkins (diapers) and sanitary towels, are discussed. The process itself is also discussed and results, expressed as the percentage of insoluble gel and its absorptive capacity for saline solution as functions of the ratio of polyethylene oxide to starch and the radiation dose, are presented. (JIW)

  10. Local structure studies of Fe{sub 2}TeO{sub 6} using x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Harishchandra, E-mail: singh85harish@gmail.com [Homi Bhabha National Institute, Raja Ramanna Centre for Advanced Technology, Indore-452013 (India); Indus Synchrotron Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore-452013 (India); Yadav, A. K. [Atomic & Molecular Physics Division Bhabha Atomic Research Centre, Mumbai – 400 094 (India)

    2016-05-23

    In the present study, we have performed EXAFS measurements on powder samples of Fe{sub 2}TeO{sub 6} (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.

  11. Efficient optical absorption enhancement in organic solar cells by using a 2-dimensional periodic light trapping structure

    Energy Technology Data Exchange (ETDEWEB)

    Zu, Feng-Shuo [Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, Jiangsu 215123 (China); Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Shi, Xiao-Bo; Liang, Jian; Xu, Mei-Feng; Wang, Zhao-Kui, E-mail: lsliao@suda.edu.cn, E-mail: zkwang@suda.edu.cn, E-mail: apcslee@cityu.edu.hk; Liao, Liang-Sheng, E-mail: lsliao@suda.edu.cn, E-mail: zkwang@suda.edu.cn, E-mail: apcslee@cityu.edu.hk [Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, Jiangsu 215123 (China); Lee, Chun-Sing, E-mail: lsliao@suda.edu.cn, E-mail: zkwang@suda.edu.cn, E-mail: apcslee@cityu.edu.hk [Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China)

    2014-06-16

    We have investigated the effects induced by periodic nanosphere arrays on the performance of organic solar cells (OSCs). Two-dimensional periodic arrays of polystyrene nanospheres were formed by using a colloidal lithography method together with plasma etching to trim down the size to various degrees on the substrates of OSCs. It is found that the devices prepared on such substrates can have improved light harvesting, resulting in as high as 35% enhancement in power conversion efficiency over that of the reference devices. The measured external quantum efficiency and finite-difference time-domain simulation reveal that the controlled periodic morphology of the substrate can efficiently increase light scattering in the device and thus enhance the absorption of incident light.

  12. 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.

  13. Structural, optical absorption and photoluminescence spectral studies of Sm3+ ions in Alkaline-Earth Boro Tellurite glasses

    Science.gov (United States)

    Siva Rama Krishna Reddy, K.; Swapna, K.; Mahamuda, Sk.; Venkateswarlu, M.; Srinivas Prasad, M. V. V. K.; Rao, A. S.; Prakash, G. Vijaya

    2018-05-01

    Sm3+ ions doped Alkaline-Earth Boro Tellurite (AEBT) glasses were prepared by using conventional melt quenching technique and characterized using the spectroscopic techniques such as FT-IR, optical absorption, emission and decay spectral measurements to understand their utility in optoelectronic devices. From absorption spectra, the bonding parameters, nephelauxetic ratios were determined to know the nature of bonding between Sm3+ ions and its surrounding ligands. From the measured oscillator strengths, the Judd-Ofelt (J-O) intensity parameters were evaluated and in turn used to estimate various radiative parameters for the fluorescent levels of Sm3+ ions in AEBT glasses. The PL spectra of Sm3+ ions exhibit three emission bands corresponding to the transitions 4G5/2 → 6H5/2, 6H7/2 and 6H9/2 in the visible region for which the emission cross-sections and branching ratios were evaluated. The decay spectral profiles measured for 4G5/2 → 6H7/2 transition showed single exponential for lower concentration and non-exponential for higher concentration of doped rare earth ion in the as prepared glasses. Conversion of decay spectral profiles from single to non-exponential have been analyzed using Inokuti-Hirayama (I-H) model to understand the energy transfer mechanism involved in the decay process. CIE Chromaticity coordinates were measured using emission spectral data to identify the exact region of emission from the as-prepared glasses. From the evaluated radiative parameters, emission cross-sections and quantum efficiencies, it was observed that AEBT glass with 1 mol% of Sm3+ ions is more suitable for designing optoelectronic devices.

  14. Quantum efficiency and two-photon absorption cross-section of conjugated polyelectrolytes used for protein conformation measurements with applications on amyloid structures

    Energy Technology Data Exchange (ETDEWEB)

    Stabo-Eeg, Frantz [Norwegian University of Science and Technology, N-7491 Trondheim (Norway)], E-mail: Frantz.Stabo-Eeg@phys.ntnu.no; Lindgren, Mikael [Norwegian University of Science and Technology, N-7491 Trondheim (Norway); Nilsson, K. Peter R.; Inganaes, Olle; Hammarstroem, Per [IFM Department of Physics, Chemistry and Biology Linkoeping University, S-581 83 Linkoeping (Sweden)

    2007-07-27

    Amyloid diseases such as Alzheimer's and spongiform encephalopathies evolve from aggregation of proteins due to misfolding of the protein structure. Early disease handling require sophisticated but yet simple techniques to follow the complex properties of the aggregation process. Conjugated polyelectrolytes (CPEs) have shown promising capabilities acting as optical biological sensors, since they can specifically bind to polypeptides both in solution and in solid phase. The structural changes in biomolecules can be monitored by changes of the optical spectra of the CPEs, both in absorption and emission modes. Notably, the studied CPEs possess multi-photon excitation capability, making them potential for in vivo imaging using laser scanning microscopy. Aggregation of proteins depends on concentration, temperature and pH. The optical effect on the molecular probe in various environments must also be investigated if applied in these environments. Here we present the results of quantum efficiency and two-photon absorption cross-section of three CPEs: POMT, POWT and PTAA in three different pH buffer systems. The extinction coefficient and quantum efficiency were measured. POMT was found to have the highest quantum efficiency being approximately 0.10 at pH 2.0. The two-photon absorption cross-section was measured for POMT and POWT and was found to be more than 18-25 times and 7-11 times that of Fluorescein, respectively. We also show how POMT fluorescence can be used to distinguish conformational differences between amyloid fibrils formed from reduced and non-reduced insulin in spectrally resolved images recorded with a laser scanning microscope using both one- and two-photon excitation.

  15. 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.)

  16. 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.

  17. Absorption coefficient and relative refractive index change for a double δ-doped GaAs MIGFET-like structure: Electric and magnetic field effects

    Science.gov (United States)

    Martínez-Orozco, J. C.; Rodríguez-Magdaleno, K. A.; Suárez-López, J. R.; Duque, C. A.; Restrepo, R. L.

    2016-04-01

    In this work we present theoretical results for the electronic structure as well as for the absorption coefficient and relative refractive index change for an asymmetric double δ-doped like confining potential in the active region of a Multiple Independent Gate Field Effect Transistor (MIGFET) system. We model the potential profile as a double δ-doped like potential profile between two Schottky (parabolic) potential barriers that are just the main characteristics of the MIGFET configuration. We investigate the effect of external electromagnetic fields in this kind of quantum structures, in particular we applied a homogeneous constant electric field in the growth direction z as well as a homogeneous constant magnetic field in the x-direction. In general we conclude that by applying electromagnetic fields we can modulate the resonant peaks of the absorption coefficient as well as their energy position. Also with such probes it is possible to control the nodes and amplitude of the relative refractive index changes related to resonant intersubband optical transitions.

  18. 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.

  19. 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. PMID:26207743

  20. Differences in Copper Absorption and Accumulation between Copper-Exclusion and Copper-Enrichment Plants: A Comparison of Structure and Physiological Responses.

    Directory of Open Access Journals (Sweden)

    Lei Fu

    Full Text Available 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.

  1. Some experiences with absorption, phonon Raman, and luminescence spectroscopic probes of crystal structure of f-element compounds

    International Nuclear Information System (INIS)

    Peterson, J.R.

    1992-01-01

    Structural information is crucial to the study and understanding of the basic chemical properties of the f elements. X-ray diffraction (XRD) techniques are usually used to obtain crystal structure information. However, the transuranium (5f) elements, because of their radioactivity and limited availability, present problems for standard XRD analysis. For some time now we have been developing and using various spectroscopic probes of crystal structure; an overview of our research in this area is presented here

  2. The molecular structure of the insoluble organic matter isolated from Murchison carbonaceous chondrite.

    Science.gov (United States)

    Robert, F.; Derenne, S.

    2009-04-01

    During these last 10 years, our group has characterized the various molecular moieties of the insoluble organic matter (IOM) isolated from carbonaceous meteorites with the aim of reconstructing its overall molecular structure. Indeed, a precise knowledge of the structure of an organic macromolecule contains irreplaceable information that traces its mechanisms of synthesis and its conditions of formation. Such a modelled structure will be presented. Carbonaceous chondrites contain up to 3 wt % of carbon that is under the form of soluble and insoluble fractions. The IOM, which constitutes more than 75 wt% of the bulk organic matter, was isolated from the bulk rock through successive acid dissolutions. The chemical structure of the isolated IOM has been studied by both (1) destructive and (2) non destructive methods. Methods include thermal and chemical degradations followed by GC/MS, spectroscopic techniques (nuclear magnetic resonance, Fourier transform infra red spectroscopy; X-ray absorption near-edge spectroscopy, electron paramagnetic resonance) along with high resolution transmission electron microscopy. Although each technique alone cannot provide definite information on the chemical structure of such a complex material, the combination of the results can be used to reconstruct the molecular structure of the IOM. The proposed structure accounts for all these measured parameters. The details of this structure reveal information of the conditions of its formation in space and allow to discuss the mechanisms of organo-synthesis in the cosmochemical context of the formation of the solar system.

  3. Broadband absorption and enhanced photothermal conversion property of octopod-like Ag@Ag2S core@shell structures with gradually varying shell thickness.

    Science.gov (United States)

    Jiang, Qian; Zeng, Wenxia; Zhang, Canying; Meng, Zhaoguo; Wu, Jiawei; Zhu, Qunzhi; Wu, Daxiong; Zhu, Haitao

    2017-12-19

    Photothermal conversion materials have promising applications in many fields and therefore they have attracted tremendous attention. However, the multi-functionalization of a single nanostructure to meet the requirements of multiple photothermal applications is still a challenge. The difficulty is that most nanostructures have specific absoprtion band and are not flexible to different demands. In the current work, we reported the synthesis and multi-band photothermal conversion of Ag@Ag 2 S core@shell structures with gradually varying shell thickness. We synthesized the core@shell structures through the sulfidation of Ag nanocubes by taking the advantage of their spatially different reactivity. The resulting core@shell structures show an octopod-like mopgorlogy with a Ag 2 S bulge sitting at each corner of the Ag nanocubes. The thickness of the Ag 2 S shell gradually increases from the central surface towards the corners of the structure. The synthesized core@shell structures show a broad band absorption spectrum from 300 to 1100 nm. Enhanced photothermal conversion effect is observed under the illuminations of 635, 808, and 1064 nm lasers. The results indicate that the octopod-like Ag@Ag 2 S core@shell structures have characteristics of multi-band photothermal conversion. The current work might provide a guidance for the design and synthesis of multifunctional photothermal conversion materials.

  4. Determination of the Mg occupation site in MOCVD- and MBE-grown Mg-doped InN using X-ray absorption fine-structure measurements

    Energy Technology Data Exchange (ETDEWEB)

    Miyajima, Takao; Uemura, Shigeaki; Kudo, Yoshihiro [Materials Laboratories, Sony Corporation, Atsugi, Kanagawa (Japan); Kitajima, Yoshinori [Photon Factory, High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan); Yamamoto, Akio [Graduate School of Engineering, University of Fukui, Fukui (Japan); Muto, Daisuke; Nanishi, Yasushi [Department of Photonics, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan)

    2008-07-01

    We analyzed the atomic structure around Mg atoms in MOCVD- and MBE-grown Mg-doped InN using Mg K-edge X-ray absorption fine-structure (XAFS) measurements. Our experimental data closely fit to the simulated data in which Mg atoms occupy the substitutional sites of In atoms. From this result, we conclude that Mg atoms essentially occupy not N atoms sites but In atoms sites, meaning that Mg atoms can act as acceptors in InN. We believe that observations of p-type conductivity are prevented by problems such as carrier compensation and electron accumulation at the surface. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  5. 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.

  6. On the crush behavior of an ultra light multi-cell foam-filled composite structures for energy absorption: Part 2-Numerical simulation

    International Nuclear Information System (INIS)

    Taher, Siavash T.; Rizal Zahari; Faizal Mustapha; Ataollahi, Simin

    2010-01-01

    The present paper is dealing with the implementation of the finite element explicit dynamic analysis code module incorporated ANSYS/ LS-DYNA computer software to the simulation of the crash behavior and energy adsorption characteristics of a novel multi-cell cost-effective crash worthy composite sandwich structure. In a previous paper, the authors developed the concept of the triple-layered foam-filled block and submitted experimental results of the crash behaviour and crash worthiness characteristics of such structure. The obtained numerical results of axial compression model of composite blocks are compared with actual experimental data of crash energy adsorption, load-displacement history and crush zone characteristics, showing very good agreement. Theoretical and experimental results showed good similarities in peak load, average load and energy absorption with and without use of two types of collapse trigger mechanism. (author)

  7. Dopant activation mechanism of Bi wire-δ-doping into Si crystal, investigated with wavelength dispersive fluorescence x-ray absorption fine structure and density functional theory.

    Science.gov (United States)

    Murata, Koichi; Kirkham, Christopher; Shimomura, Masaru; Nitta, Kiyofumi; Uruga, Tomoya; Terada, Yasuko; Nittoh, Koh-Ichi; Bowler, David R; Miki, Kazushi

    2017-04-20

    We successfully characterized the local structures of Bi atoms in a wire-δ-doped layer (1/8 ML) in a Si crystal, using wavelength dispersive fluorescence x-ray absorption fine structure at the beamline BL37XU, in SPring-8, with the help of density functional theory calculations. It was found that the burial of Bi nanolines on the Si(0 0 1) surface, via growth of Si capping layer at 400 °C by molecular beam epitaxy, reduced the Bi-Si bond length from [Formula: see text] to [Formula: see text] Å. We infer that following epitaxial growth the Bi-Bi dimers of the nanoline are broken, and the Bi atoms are located at substitutional sites within the Si crystal, leading to the shorter Bi-Si bond lengths.

  8. Iron phosphate glasses: Bulk properties and atomic scale structure

    Energy Technology Data Exchange (ETDEWEB)

    Joseph, Kitheri; Stennett, Martin C.; Hyatt, Neil C.; Asuvathraman, R.; Dube, Charu L.; Gandy, Amy S.; Govindan Kutty, K. V.; Jolley, Kenny; Vasudeva Rao, P. R.; Smith, Roger

    2017-10-01

    Bulk properties such as glass transition temperature, density and thermal expansion of iron phosphate glass compositions, with replacement of Cs by Ba, are investigated as a surrogate for the transmutation of 137Cs to 137Ba, relevant to the immobilisation of Cs in glass. These studies are required to establish the appropriate incorporation rate of 137Cs in iron phosphate glass. Density and glass transition temperature increases with the addition of BaO indicating the shrinkage and reticulation of the iron phosphate glass network. The average thermal expansion coefficient reduces from 19.8 × 10-6 K-1 to 13.4 × 10-6 K-1, when 25 wt. % of Cs2O was replaced by 25 wt. % of BaO in caesium loaded iron phosphate glass. In addition to the above bulk properties, the role of Ba as a network modifier in the structure of iron phosphate glass is examined using various spectroscopic techniques. The FeII content and average coordination number of iron in the glass network was estimated using Mössbauer spectroscopy. The FeII content in the un-doped iron phosphate glass and barium doped iron phosphate glasses was 20, 21 and 22 ± 1% respectively and the average Fe coordination varied from 5.3 ± 0.2 to 5.7 ± 0.2 with increasing Ba content. The atomic scale structure was further probed by Fe K-edge X-ray absorption spectroscopy. The average coordination number provided by extended X-ray absorption fine structure spectroscopy and X-ray absorption near edge structure was in good agreement with that given by the Mössbauer data.

  9. Using Synchrotron-based X-ray Absorption Spectrometry to Identify the Arsenic Chemical Forms in Mine Waste Materials

    International Nuclear Information System (INIS)

    Matanitobua, Vitukawalu P.; Noller, Barry N.; Chiswell, Barry; Ng, Jack C.; Bruce, Scott L.; Huang, Daphne; Riley, Mark; Harris, Hugh H.

    2007-01-01

    X-ray Absorption Near Edge Spectroscopy (XANES) gives arsenic form directly in the solid phase and has lower detection limits than extraction techniques. An important and common application of XANES is to use the shift of the edge position to determine the valence state. XANES speciation analysis is based on fitting linear combinations of known spectra from model compounds to determine the ratios of valence states and/or phases present. As(V)/As(III) ratios were determined for various Australian mine waste samples and dispersed mine waste samples from river/creek sediments in Vatukoula, Fiji

  10. Structural, magnetic and electronic structural properties of Mn doped CeO2 nanoparticles

    Science.gov (United States)

    Kumari, Kavita; Vij, Ankush; Hashim, Mohd.; Chae, K. H.; Kumar, Shalendra

    2018-05-01

    Nanoparticles of Ce1-xMnxO2, (x=0.0, 0.01, and 0.05) have been synthesized by using co-precipitation method, and then characterized by x-ray diffraction (XRD), transmission electron microscopy (TEM), near edge x-ray absorption fine structure (NEXAFS) spectroscopy and dc magnetization measurements. XRD results clearly showed that the all the samples have single phase nature and exclude the presence of any secondary phase. The average particle size calculated using XRD TEM measurements found to decrease with increase in Mn doping in the range of 4.0 - 9.0 nm. The structural parameters such as strain, interplaner distance and lattice parameter is observed to decrease with increase in doping. The morphology of Ce1-xMnxO2 nanoparticles measured using TEM micrographs indicate that nanoparticle have spherical shape morphology. Magnetic hysteresis curve for Ce1-xMnxO2, (x = 0.0, 0.01, and 0.05) confirms the ferromagnetic ordering room temperature. The value of saturation magnetization is observed to decrease with increase in temperature from 10 K to 300 K. The NEXAFS spectra measured at Ce M4,5 edge reveals that Ce-ions are in +4 valance state.

  11. Extended x-ray absorption fine structure in Ga1-xMnxN/SiC films with high Mn content

    Science.gov (United States)

    Sancho-Juan, O.; Martínez-Criado, O.; Cantarero, A.; Garro, N.; Salomé, M.; Susini, J.; Olguín, D.; Dhar, S.; Ploog, K.

    2011-05-01

    In this study, the local atomic structure of highly homogeneous Ga1-xMnxN alloy films (0.03absorption fine structure measurements. From the curve fitting, the structural parameters corresponding to the first two atomic shells surrounding both Ga and Mn atoms are reported. In the Ga1-xMnxN films, grown by molecular beam epitaxy, the Mn atoms are in tetrahedral configuration, independent of the Mn concentration; that is, they are in a substitutional site, MnGa, in the wurtzite structure. A small increase in the interatomic distances has been found with increasing Mn content. The Debye-Waller factor does not show a significant trend as Mn content increases, which suggests the presence of short-range disorder in the GaN lattice. Ab initio calculations of the structural parameter for two different Mn concentrations are consistent with the experimental results.

  12. The reliability of finite element analysis results of the low impact test in predicting the energy absorption performance of thin-walled structures

    Energy Technology Data Exchange (ETDEWEB)

    Alipour, R.; Nejadx, Farokhi A.; Izman, S. [Universiti Teknologi Malaysia, Johor Bahru (Malaysia)

    2015-05-15

    The application of dual phase steels (DPS) such as DP600 in the form of thin-walled structure in automotive components is being continuously increased as vehicle designers utilize modern steel grades and low weight structures to improve structural performance, make automotive light and reinforce crash performance. Preventing cost enhancement of broad investigations in this area can be gained by using computers in structural analysis in order to substitute lots of experiments with finite element analysis (FEA). Nevertheless, it necessitates to be certified that selected method including element type and solution methodology is capable of predicting real condition. In this paper, numerical and experimental studies are done to specify the effect of element type selection and solution methodology on the results of finite element analysis in order to investigate the energy absorption behavior of a DP600 thin-walled structure with three different geometries under a low impact loading. The outcomes indicated the combination of implicit method and solid elements is in better agreement with the experiments. In addition, using a combination of shell element types with implicit method reduces the time of simulation remarkably, although the error of results compared to the experiments increased to some extent.

  13. 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 ...... with bromide and iodide are discussed. Some of these salts may prove useful as reversible absorbents of SO2 in industrial flue gases....

  14. Crystal structure and electronic states of Co and Gd ions in a Gd0.4Sr0.6CoO2.85 single crystal

    Science.gov (United States)

    Platunov, M. S.; Dudnikov, V. A.; Orlov, Yu. S.; Kazak, N. V.; Solovyov, L. A.; Zubavichus, Ya. V.; Veligzhanin, A. A.; Dorovatovskii, P. V.; Vereshchagin, S. N.; Shaykhutdinov, K. A.; Ovchinnikov, S. G.

    2016-02-01

    X-ray diffraction and X-ray absorption near edge structure (XANES) spectra have been measured at the Co K-edge and Gd L 3-edge in GdCoO3 and Gd0.4Sr0.6CoO2.85 cobaltites. The effect of Sr substitution on the crystal structure and electronic and magnetic states of Co3+ ions in a Gd0.4Sr0.6CoO2.85 single crystal has been analyzed. The XANES measurements at the Co K-edge have not showed a noticeable shift of the absorption edge with an increase in the concentration of Sr. This indicates that the effective valence of cobalt does not change. An increase in the intensity of absorption at the Gd L 3-edge is due to an increase in the degree of hybridization of the Gd(5 d) and O(2 p) states. The effect of hole doping on the magnetic properties results in the appearance of the ferromagnetic component and in a significant increase in the magnetic moment.

  15. Hazards analysis for the E.O. Lawrence Berkeley National Laboratory x-ray absorption experiments to be performed at Stanford Synchrotron Radiation Laboratory

    International Nuclear Information System (INIS)

    Edelstein, N.M.; Shuh, D.K.; Bucher, J.B.

    1995-04-01

    The objective of this experiment is to determine the oxidation state(s) of neptunium (Np) in mouse skeleton and in soft tissue by X-ray Absorption Near Edge Structure (XANES). If Np is present in sufficient concentration, X-ray Absorption Fine Structure (XAFS) data will be obtained in order to further identify the Np species present. These data will be crucial in understanding the metabolic pathway of Np in mammals which will help in the design of reagents which can eliminate Np from mammals in the event of accidental exposure. It is proposed to run these experiments at the Standard Synchrotron Radiation Laboratory (SSRL). This laboratory is a DOE national user facility located at the Stanford Linear Accelerator Center (SLAC). The 237 Np nucleus decays by the emission of an alpha particle and this particle emission is the principal hazard in handling Np samples. This hazard is mitigated by physical containment of the sample which stops the alpha particles within the containment. The total amount of Np material that will be shipped to and be at SSRL at any one time will be less than 1 gram. This limit on the amount of Np will ensure that SLAC remains a low hazard, non-nuclear facility. The Np samples will be solids or Np ions in aqueous solution. The Np samples will be shipped to SSRL/SLAC OHP. SLAC OHP will inventory the samples and swipe the containers holding the triply contained samples, and then bring them to the SSRL Actinide trailer located outside building 131. The QA counting records from the samples, as measured at LBNL, will be provided to SSRL and SLAC OHP prior to the arrival of the samples at SLAC OHP. In addition, strict monitoring of the storage and experimental areas will be performed in accordance with SLAC/OHP radiation protection procedures to ensure against the release of contamination

  16. Extended X-ray absorption fine structure studies of impulsive-type hardening in the heavily Be-doped ZnSe ternaries

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Shabina; Singh, Pankaja [Barkatullah University, Bhopal (India); Mazher, Javed [Addis Ababa University, Addis Ababa (Ethiopia)

    2014-02-15

    Inherently soft zinc-selenides have been hardened through beryllium doping. High-quality stoichiometric ternaries of Be{sub x}Zn{sub 1-x}Se have been synthesized by using the Bridgeman technique. State-of-art X-ray absorption spectroscopy is performed by varying the concentration of the cationic dopant, Be, from 6% to 55% in the host ZnSe. Extended X-ray absorption fine structure analyses are carried out to study the next-neighbor and next nearest neighbor atomic positions, nature of the substitutional doping, extent of bond length homogeneity, the presence of involuntary contrast among path distances, and the crossover from a soft to a hard character of the ternary with increasing Be concentration. Our results indicate the presence of a non-regular impulsive hardening in the ternary with a disparity at the lower and the higher Be-doping levels, which are discussed vis-a-vis self-accommodation of substitutional dopants in the host lattice.

  17. Structural and transport properties of nanocrystalline MnFe/sub 2/O/sub 4/ synthesized by co-precipitation method

    International Nuclear Information System (INIS)

    Akhtar, M.J.; Younas, M.

    2012-01-01

    The nanocrystalline ferrites with spinel structures have been the focus of scientific investigation and received continuous interest in recent decades. The structural and electrical properties of these materials have become an important area of research and are attracting considerable interest due to broad range of applications. Spinel ferrites have been shown to exhibit interesting dielectric properties in the nanocrystalline form in comparison to the corresponding bulk materials. Structural and electrical properties of nanocrystalline MnFe/sub 2/O/sub 4/ were investigated. X-ray diffraction and X-ray absorption fine structure spectroscopy results showed that nanocrystalline MnFe/sub 2/O/sub 4/ had cubic symmetry with 80% inversion. shows the X-ray absorption near edge structure (XANES) spectra of MnFe/sub 2/O/sub 4/ and Zn/sub 1-x/Ni/sub x/Fe/sub 2/O/sub 4/, used as model compounds. The electrical transport properties were investigated by employing impedance spectroscopy. It was observed that the dielectric constant decreased with the increase in frequency. The effects of frequency on dielectric properties were more prominent in the low frequency region, where dielectric constant increased as temperature was increased. (Orig./A.B.)

  18. Structural, magnetic and microwave absorption behavior of Co-Zr substituted strontium hexaferrites prepared using tartaric acid fuel for electromagnetic interference suppression

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Prabhjyot, E-mail: prabhjyot.2525@gmail.com [Department of Chemistry, Centre for Advanced Studies-I, Guru Nanak Dev University, Amritsar 143005 (India); Chawla, S.K., E-mail: sschawla118@gmail.com [Department of Chemistry, Centre for Advanced Studies-I, Guru Nanak Dev University, Amritsar 143005 (India); Narang, Sukhleen Bindra, E-mail: sukhleen2@yahoo.com [Department of Electronics Technology, Guru Nanak Dev University, Amritsar 143005 (India); Pubby, Kunal, E-mail: kunalpubby02@gmail.com [Department of Electronics Technology, Guru Nanak Dev University, Amritsar 143005 (India)

    2017-01-15

    Strontium hexaferrites, doped with varying Co-Zr content (x) have been synthesized by sol-gel auto-combustion route using tartaric acid as fuel at 800 °C. X-ray diffraction and Fourier transform Infra-red have been carried out to confirm the phase formation, particle size (average 21.9–36.8 nm) and the bond formation respectively. Magnetic properties are scrutinized using vibrating sample magnetometer. Techniques like scanning electron microscopy, transmission electron microscopy and energy dispersive scattering have been employed to explore the surface morphology, particle size and composition of the nano-powders. Electromagnetic characterization of the prepared ferrites has been done using Vector Network Anlyzer in 12.4–18 GHz frequency range. The effect of calcination temperature (500–1000 °C) on the structure, morphology and magnetic properties has also been studied for x=0.2 and 800 °C has been found to be the most suitable temperature with the best magnetic properties. Increase in doping has resulted in resonance peaks in dielectric and magnetic loss spectra, leading to microwave absorption peaks. Ferrites with x=0.2, 0.8 and 1.0 have appropriate reflection loss less than −10 dB and bandwidth in Ku-band, hence can be used as effective absorbers in suppression of electromagnetic interference (EMI). The governance of impedance matching in deciding the absorption properties has been proved by using input impedance calculations. - Highlights: • Co-Zr doped strontium hexaferrite nanopowders have been prepared by sol-gel route. • 800 °C was most suitable temperaturewith best structural and magnetic properties. • Samples have M-type hexagonal structure with an average particle size of 36.47 nm. • Samples x=0.2, 0.8 and 1.0 are suitable for suppression of EM waves in Ku-band. • The origin of absorption peaks: impedance matching and losses has been explained.

  19. Randomized structured triglycerides increase lymphatic absorption of tocopherol and retinol compared with the equivalent physical mixture in a rat model of fat malabsorption.

    Science.gov (United States)

    Tso, P; Lee, T; DeMichele, S J

    2001-08-01

    Previously we demonstrated that the digestion, absorption and lymphatic transport of lipid and key essential fatty acids (EFA) from randomly interesterified fish oil/medium-chain structured triglycerides (STG) were significantly higher than an equivalent physical mixture (PM) in a normal lymph fistula rat model and in a rat model of lipid malabsorption caused by ischemia/reperfusion (I/R) injury. The goals of this study were to further explore the potential absorptive benefits of STG by comparing the intestinal absorption and lymphatic transport of tocopherol and retinol when delivered gastrically with either STG or PM under normal conditions and after I/R injury to the small bowel. Food-deprived male Sprague-Dawley rats were randomly assigned to two treatments (sham controls or I/R). Under halothane anesthesia, the superior mesenteric artery (SMA) was occluded for 20 min and then reperfused in I/R rats. The SMA was isolated but not occluded in control rats. In both groups, the mesenteric lymph duct was cannulated and a gastric tube was inserted. Each treatment group received 1 mL of the fish oil/MCT STG or PM (7 rats/group) along with (14)C-alpha-tocopherol and (3)H-retinol through the gastric tube followed by an infusion of PBS at 3 mL/h for 8 h. Lymph was collected hourly for 8 h. Under steady-state conditions, the amount of (14)C-alpha-tocopherol and (3)H-retinol transported into lymph was significantly higher in the STG-fed rats compared with those fed PM in both control and I/R groups. In addition, control and I/R rats given STG had earlier steady-state outputs of (14)C-alpha-tocopherol and (3)H-retinol and maintained approximately 30% higher outputs in lymph throughout the 8-h lymph collection period compared with rats given the PM. We conclude that STG provides the opportunity to potentiate improved absorption of fat-soluble vitamins under normal and malabsorptive states.

  20. Nickel complexes of o-amidochalcogenophenolate(2-)/o-iminochalcogenobenzosemiquinonate(1-) pi-radical: synthesis, structures, electron spin resonance, and x-ray absorption spectroscopic evidence.

    Science.gov (United States)

    Hsieh, Chung-Hung; Hsu, I-Jui; Lee, Chien-Ming; Ke, Shyue-Chu; Wang, Tze-Yuan; Lee, Gene-Hsiang; Wang, Yu; Chen, Jin-Ming; Lee, Jyh-Fu; Liaw, Wen-Feng

    2003-06-16

    The preparation of complexes trans-[Ni(-SeC(6)H(4)-o-NH-)(2)](-) (1), cis-[Ni(-TeC(6)H(4)-o-NH-)(2)](-) (2), trans-[Ni(-SC(6)H(4)-o-NH-)(2)](-) (3), and [Ni(-SC(6)H(4)-o-S-)(2)](-) (4) by oxidative addition of 2-aminophenyl dichalcogenides to anionic [Ni(CO)(SePh)(3)](-) proves to be a successful approach in this direction. The cis arrangement of the two tellurium atoms in complex 2 is attributed to the intramolecular Te.Te contact interaction (Te.Te contact distance of 3.455 A). The UV-vis electronic spectra of complexes 1 and 2 exhibit an intense absorption at 936 and 942 nm, respectively, with extinction coefficient epsilon > 10000 L mol(-)(1) cm(-)(1). The observed small g anisotropy, the principal g values at g(1) = 2.036, g(2) = 2.062, and g(3) = 2.120 for 1 and g(1) = 2.021, g(2) = 2.119, and g(3) = 2.250 for 2, respectively, indicates the ligand radical character accompanied by the contribution of the singly occupied d orbital of Ni(III). The X-ray absorption spectra of all four complexes show L(III) peaks at approximately 854.5 and approximately 853.5 eV. This may indicate a variation of contribution of the Ni(II)-Ni(III) valence state. According to the DFT calculation, the unpaired electron of complex 1 and 2 is mainly distributed on the 3d(xz)() orbital of the nickel ion and on the 4p(z)() orbital of selenium (tellurium, 5p(z)()) as well as the 2p(z)() orbital of nitrogen of the ligand. On the basis of X-ray structural data, UV-vis absorption, electron spin resonance, magnetic properties, DFT computation, and X-ray absorption (K- and L-edge) spectroscopy, the monoanionic trans-[Ni(-SeC(6)H(4)-o-NH-)(2)](-) and cis-[Ni(-TeC(6)H(4)-o-NH-)(2)](-) complexes are appositely described as a resonance hybrid form of Ni(III)-bis(o-amidochalcogenophenolato(2-)) and Ni(II)-(o-amidochalcogenophenolato(2-))-(o-iminochalcogenobenzosemiquinonato(1-) pi-radical; i.e., complexes 1 and 2 contain delocalized oxidation levels of the nickel ion and ligands.