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Sample records for absorption near-edge structure

  1. Single shot near edge x-ray absorption fine structure spectroscopy in the laboratory

    Science.gov (United States)

    Mantouvalou, I.; Witte, K.; Martyanov, W.; Jonas, A.; Grötzsch, D.; Streeck, C.; Löchel, H.; Rudolph, I.; Erko, A.; Stiel, H.; Kanngießer, B.

    2016-05-01

    With the help of adapted off-axis reflection zone plates, near edge X-ray absorption fine structure spectra at the C and N K-absorption edge have been recorded using a single 1.2 ns long soft X-ray pulse. The transmission experiments were performed with a laser-produced plasma source in the laboratory rendering time resolved measurements feasible independent on large scale facilities. A resolving power of E/ΔE ˜ 950 at the respective edges could be demonstrated. A comparison of single shot spectra with those collected with longer measuring time proves that all features of the used reference samples (silicon nitrate and polyimide) can be resolved in 1.2 ns. Hence, investigations of radiation sensitive biological specimen become possible due to the high efficiency of the optical elements enabling low dose experiments.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-11-27

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

  3. An energy and intensity monitor for X-ray absorption near-edge structure measurements

    Energy Technology Data Exchange (ETDEWEB)

    Jonge, Martin D. de, E-mail: martin.dejonge@synchrotorn.org.a [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia); Paterson, David [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia); McNulty, Ian [Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439-4856 (United States); Rau, Christoph [Diamond Light Source Ltd, Didcot, Oxfordshire (United Kingdom); Brandes, Jay A. [Skidaway Institute of Oceanography, 10 Ocean Science Circle, Savannah, GA 31411 (United States); Ingall, Ellery [School of Earth and Atmospheric Sciences, Georgia Institute of Technology, Atlanta, GA 30332-0340 (United States)

    2010-07-21

    An in-line X-ray beam energy and intensity monitor has been developed for use in focussed X-ray absorption near-edge spectroscopy (XANES) measurements. The monitor uses only the X-ray intensity that would otherwise bypass our zone-plate focussing optic and relies on a measurement of photoemission current. The monitor is inexpensive, easy to align, and provides valuable feedback about the X-ray energy. Operation of the monitor is demonstrated for measurements of phosphorus XANES. The precision of the energy determination is around 0.5 eV.

  4. All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures

    OpenAIRE

    Olovsson, W.; Tanaka, I.; Mizoguchi, T.; Puschnig, P.; Ambrosch-Draxl, C.

    2009-01-01

    X-ray absorption near-edge structure spectra are calculated by fully solving the electron/core-hole Bethe-Salpeter equation (BSE) in an all-electron framework. We study transitions from shallow core states, including the Mg L2,3 edge in MgO, the Li K edge in the Li halides LiF, LiCl, LiBr, and LiI, as well as Li2O. We illustrate the advantage of the many-body approach over a core-hole supercell calculation. Both schemes lead to strongly bound excitons, but the nonlocal treatment of the electr...

  5. First-principles study of phonon effects in x-ray absorption near-edge structure spectroscopy

    Science.gov (United States)

    Nemausat, R.; Brouder, Ch; Gervais, Ch; Cabaret, D.

    2016-05-01

    Usually first-principles x-ray absorption near-edge structure (XANES) calculations are performed in the Born-Oppenheimer approximation assuming a static lattice, whereas the nuclear motion undoubtedly impacts XANES spectra notably at the K pre-edge of light elements in oxides. Here, an efficient method based on density-functional theory to account for quantum thermal fluctuations of nuclei is developed and is successfully applied to the K edge of corundum for temperatures up to 930 K. The zero-point motion influence is estimated. Comparison is made with previous theoretical approaches also developed to account for vibrations in XANES.

  6. 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.

  7. Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions

    International Nuclear Information System (INIS)

    Experimental L(III) X-ray absorption near edge structure (XANES) spectra of the distorted octahedral neptunium oxo ions NpO2(OH)42- NpO4(OH)23-, and NpO66- are interpreted using relativistic full multiple scattering calculations of the X-ray absorption process. In this series of compounds, the neptunium cation exhibits two different oxidation states, VI and VII, with coordination spheres from di- to tetra oxo for the first two compounds. The comparison between calculated XANES spectra using the feff code and experimental ones shows that the main features in the spectra are determined by the local coordination around the actinide metal center. Furthermore, the projected density of electronic states (DOS) calculated from the XANES simulations using the feff code are compared to calculations using ADF code. They are both discussed in terms of molecular orbitals and qualitative evolution of bonding within this series of compounds. (authors)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-10-07

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

  9. Diffraction Anomalous Near-Edge Structure

    Science.gov (United States)

    Moltaji, Habib O., Jr.

    1995-11-01

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

  10. 3D Imaging of Nickel Oxidation States using Full Field X-ray Absorption Near Edge Structure Nanotomography

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-01-20

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

  11. Probing Warm Dense Matter electronic structure using X-ray absorption Near Edge Spectroscopy (XANES)

    Science.gov (United States)

    Benuzzi Mounaix, Alessandra

    2011-06-01

    The behavior and physical properties of warm dense matter, fundamental for various branches of physics including planetology and Inertial Confinement Fusion, are non trivial to simulate either theoretically, numerically or experimentally. Despite important progress obtained in the last decade on macroscopic characterization (e.g. equations of state), microscopic studies are today necessary to investigate finely the WDM structure changes, the phase transitions and to test physical hypothesis and approximations commonly used in calculations. In this work, highly compressed aluminum has been investigated with the aim of bringing information on the evolution of its electronic structure by using K-edge shift and XANES. The experiment was performed at LULI laboratory where we used one long pulse (500 ps, IL ~ 8 1013 W/cm2) to create a uniform shock and a second ps beam (IL ~ 1017 W/cm2) to generate an ultra-short broadband X-ray source near the Al K-edge. The spectra were registered by using two conical KAP Bragg crystals. The main target was designed to probe the Aluminum in reshocked conditions allowing us to probe and to test theories in an extreme regime up to now unexplored (ρ ~ 3 ρ0 and T ~ 8 eV). The hydrodynamical Al conditions were measured by using VISARs interferometers and self-emission diagnostics. By increasing the delay between the two beams, we have been able to observe the modification of absorption spectra for unloading Al conditions (ρ >= 0.5 g/cc), and to put in evidence the relocalization of the 3p valence electrons occurring in the metal-non metal transition. All data have been compared to ab initio and dense plasma calculations.

  12. Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions

    Energy Technology Data Exchange (ETDEWEB)

    Lozano, J.M.; Den Auwer, Ch.; Fillaux, C.; Guilaumont, D. [CEA Marcoule, DEN, DRCP, SCPS, F-30207 Bagnols Sur, (France); Lozano, J.M.; Mustre de Leon, J. [Cinvestav Merida, Dept Fis Aplicada, Merida 97310, Yuc, (Mexico); Clark, D.L. [Los Alamos Natl Lab, GT Seaborg Inst Transactinium Sci, Los Alamos, NM 87544 (United States); Conradson, S.D. [Los Alamos Natl Lab, Div Mat Sci and Technol, Los Alamos, NM 87544 (United States); Keogh, D.W.; Palmer, Ph. [Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87544 (United States); Simoni, E. [Univ Paris 11, IPN Orsay, F-91405 Orsay, (France)

    2009-07-01

    Experimental L(III) X-ray absorption near edge structure (XANES) spectra of the distorted octahedral neptunium oxo ions NpO{sub 2}(OH){sub 4}{sup 2-} NpO{sub 4}(OH){sub 2}{sup 3-}, and NpO{sub 6}{sup 6-} are interpreted using relativistic full multiple scattering calculations of the X-ray absorption process. In this series of compounds, the neptunium cation exhibits two different oxidation states, VI and VII, with coordination spheres from di- to tetra oxo for the first two compounds. The comparison between calculated XANES spectra using the feff code and experimental ones shows that the main features in the spectra are determined by the local coordination around the actinide metal center. Furthermore, the projected density of electronic states (DOS) calculated from the XANES simulations using the feff code are compared to calculations using ADF code. They are both discussed in terms of molecular orbitals and qualitative evolution of bonding within this series of compounds. (authors)

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

    International Nuclear Information System (INIS)

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

  14. Water formation reaction on Pt(111): Near edge x-ray absorption fine structure experiments and kinetic Monte Carlo simulations

    International Nuclear Information System (INIS)

    The catalytic water formation reaction was investigated by the energy dispersive near-edge x-ray absorption fine structure (dispersive NEXAFS) spectroscopy. An oxygen covered Pt(111) surface with the (2x2) structure was exposed to gaseous hydrogen (5.0x10-9 Torr) at constant surface temperatures (120-140 K). O K-edge NEXAFS spectra were measured during the reaction with a time interval of 35 s. Quantitative analyses of the spectra provided the coverage changes of the adsorbed species (O, OH, and H2O). The reaction is composed of three steps, which are characterized by an induction period (I), fast increase in coverage of OH and H2O with consuming O (II), and slow conversion of OH to H2O after the complete consumption of O (III). It was also found that the maximum OH coverage becomes smaller at a higher temperature. The kinetic Monte Carlo simulation has reproduced the three characteristic reaction steps; in the first step OH domains are created through two-dimensional aggregation of H2O (I), after the nucleation process the second step sets in where the OH domains propagate by the autocatalytic cycle until they contact with each other (II), and finally the merged OH domains convert to H2O (III). The reaction diffusion method was also applied to this system. It explained the reaction behavior in a wide surface area

  15. Speciation of sulfur in humic and fulvic acids using X-ray absorption near-edge structure (XANES) spectroscopy

    Science.gov (United States)

    Morra, Matthew J.; Fendorf, Scott E.; Brown, Paul D.

    1997-02-01

    Sulfur species in soils and sediments have previously been determined indirectly using destructive techniques. A direct and more accurate method for S speciation would improve our understanding of S biogeochemistry. X-ray absorption near edge structure (XANES) spectroscopy was performed on purified humic and fulvic acids from terrestrial and aquatic environments. This methodology allows direct determination of S species using the relationship that exists with the energy required for core electron transitions and in some cases, correlation with additional spectral features. Soil, peat, and aquatic humic acids were dominated by sulfonates with an oxidation state of +5, but also contained ester-bonded sulfates with an oxidation state of +6. Leonardite humic acid contained ester-bonded sulfate and an unidentified S compound with an oxidation state of +4.0. In contrast, high-valent S in soil, peat, and aquatic fulvic acids was exclusively in the form of sulfonic acids. Reduced S species were also present in both humic and fulvic acids. XANES is a valuable method for the speciation of S in humic materials and of potential use in S speciation of unfractionated soils.

  16. Speciation of sulfur in humic and fulvic acids using X-ray Absorption Near-Edge Structures (XANES) spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Morra, M.J.; Fendorf, S.E.; Brown, P.D. [Univ. of Idaho, Moscow, ID (United States)

    1997-02-01

    Sulfur species in soils and sediments have previously been determined indirectly using destructive techniques. A direct and more accurate method for S speciation would improve our understanding of S biogeochemistry. X-ray absorption near edge structure (XANES) spectroscopy was performed on purified humic and fulvic acids from terrestrial and aquatic environments. This methodology allows direct determination of S species using the relationship that exists with the energy required for core electron transitions and in some cases, correlation with additional spectral features. Soil, peat, and aquatic humic acids were dominated by sulfonates with an oxidation state of +5, but also contained ester-bonded sulfates with an oxidation state of +6. Leonardite humic acid contained ester-bonded sulfate and an unidentified S compound with an oxidation state of +4.0. In contrast, high-valent S in soil, peat, and aquatic fulvic acids was exclusively in the form of sulfonic acids. Reduced S species were also present in both humic and fulvic acids. XANES is a valuable method for the speciation of S in humic materials and of potential use in S speciation of unfractionated soils. 27 refs., 4 figs., 3 tabs.

  17. Investigation of copper(I) oxide quantum dots by near edge X-ray absorption fine structure spectroscopy

    International Nuclear Information System (INIS)

    Copper(I) oxide quantum dots (OQDs) were grown in various thicknesses on different SrTiO3(001) surfaces and were investigated by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. The experimental growth conditions for the OQDs were optimized to obtain Cu2O as the major phase. The OQDs grown on clean SrTiO3(001) surfaces at 825 K and higher with p(O-2) of 9.0 x 10(-7) Torr or greater contain mostly CuO, contrasting to OQDs grown at 800 K with p(O-2) of similar to 7.0 x10(-7) Torr that contain primarily Cu2O. Furthermore, there is a strong interaction between the SrTiO3(001) surface and the first few monolayers of the OQDs, which induces the formation of Cu(II). However, this interaction is mitigated with increasing thickness of OQDs, resulting in the exclusive formation of Cu2O in the top most layers. The influence of the SrTiO3(001) substrate on the formation of OQDs can be minimized by modifying the substrate surface using chemical treatment and/or energetic Au2+ ion-beam irradiation. Examination of the photochemical properties of these OQDs shows that prolonged soft X-ray irradiation under vacuum reduces Cu(II), which is present as a minor impurity in the Cu(I)OQDs

  18. X-ray absorption near-edge structure micro-spectroscopy study of vanadium speciation in Phycomyces blakesleeanus mycelium.

    Science.gov (United States)

    Žižić, Milan; Dučić, Tanja; Grolimund, Daniel; Bajuk-Bogdanović, Danica; Nikolic, Miroslav; Stanić, Marina; Križak, Strahinja; Zakrzewska, Joanna

    2015-09-01

    Vanadium speciation in the fungus Phycomyces blakesleeanus was examined by X-ray absorption near-edge structure (XANES) spectroscopy, enabling assessment of oxidation states and related molecular symmetries of this transition element in the fungus. The exposure of P. blakesleeanus to two physiologically important vanadium species (V(5+) and V(4+)) resulted in the accumulation of this metal in central compartments of 24 h old mycelia, most probably in vacuoles. Tetrahedral V(5+), octahedral V(4+), and proposed intracellular complexes of V(5+) were detected simultaneously after addition of a physiologically relevant concentration of V(5+) to the mycelium. A substantial fraction of the externally added V(4+) remained mostly in its original form. However, observable variations in the pre-edge-peak intensities in the XANES spectra indicated intracellular complexation and corresponding changes in the molecular coordination symmetry. Vanadate complexation was confirmed by (51)V NMR and Raman spectroscopy, and potential binding compounds including cell-wall constituents (chitosan and/or chitin), (poly)phosphates, DNA, and proteins are proposed. The evidenced vanadate complexation and reduction could also explain the resistance of P. blakesleeanus to high extracellular concentrations of vanadium. PMID:26253227

  19. Influence of the geometric structure on the V L3 near edge X-ray absorption fine structure from vanadium phosphorus oxide catalysts

    OpenAIRE

    Hävecker, M.; Knop-Gericke, A.; Mayer, R; Fait, M.; Bluhm, H.; Schlögl, R.

    2002-01-01

    We present the V L3 near edge X-ray absorption fine structure (NEXAFS) of a vanadium phosphorus oxide (VPO) catalyst. The spectrum is related to the V3d-O2p hybridised unoccupied states. The overall peak position at the V L3-absorption edge is determined by the formal oxidation state of the absorbing vanadium atom. Details of the absorption fine structure are influenced by the geometric structure of the compound. Empirically we found a linear relationship between the energy position of severa...

  20. Influence of the geometric structure on the V L3 near edge X-ray absorption fine structure from vanadium phosphorus oxide catalysts

    OpenAIRE

    Hävecker, Michael; Knop-Gericke, Axel; Mayer, Ralf W.; Fait, Martin; Bluhm, Hendrik; Schlögl, Robert

    2002-01-01

    We present the V L3 near edge X-ray absorption fine structure (NEXAFS) of a vanadium phosphorus oxide (VPO) catalyst. The spectrum is related to the V3d-O2p hybridised unoccupied states. The overall peak position at the V L3-absorption edge is determined by the formal oxidation state of the absorbing vanadium atom. Details of the absorption fine structure are influenced by the geometric structure of the compound. Empirically we found a linear relationship between the energy position of severa...

  1. Photoelectron Experiments and Studies of X-Ray Absorption Near Edge Structure in Alkaline-Earth and Rare - Fluorides.

    Science.gov (United States)

    Gao, Yuan

    Alkaline-earth fluorides and rare-earth trifluorides possess technological importance for applications in multi -layer electronic device structures and opto-electronic devices. Interfaces between thin films of YbF _3 and Si(111) substrates were studied by photoelectron spectroscopy and x-ray absorption spectroscopy using synchrotron radiation. Results of YbF_3 /Si(111) were compared with those of TmF _3/Si(111). While electrons in the Si valence band are prevented from occupying the empty 4f levels in TmF_3 at the interface by the on -site Coulomb repulsion energy, the charge transfer from Si to YbF_3 is possible because the totally filled 4f states in Yb still lie below the Si valence band maximum. The theory of x-ray absorption near edge structure (XANES) is incomplete except for a few particularly simple special cases. A Bragg reflection model was developed to qualitatively explain the oscillations in XANES, in terms of the scattering of the photoelectron wave between families of lattice planes as set out by the Bragg condition for backscattering. The model was found to represent the data for systems with nearly free electron like conduction bands reasonably well. High resolution CaF_2 fluorine K edge XANES was used as a prototype to understand XANES in more depth on systems with strong core hole effects. Unlike previous work which involved multiple scattering cluster calculations that include only short range order effects, both the long range order and the symmetry breaking core holes are included in a new bandstructure approach in which the core hole is treated with a supercell technique. A first principles calculation with the use of pseudopotentials successfully reproduced all the main features of the first 15 eV of the fluorine K edge in CaF_2 which had not been explained with the cluster calculations. A comparison of the theoretical and experimental fluorine K edges in CaF_2 and BaF _2 was used to identify the structure related features. The possibility

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1985-03-04

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

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

    Science.gov (United States)

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

    2004-10-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2004-10-08

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

  5. X-Ray Absorption Near-Edge Structure (XANES) Spectroscopy Study of the Interaction of Silver Ions with Staphylococcus aureus, Listeria monocytogenes, and Escherichia coli

    OpenAIRE

    Bovenkamp, Gudrun Lisa; Zanzen, Ulrike; Krishna, Katla Sai; Hormes, Josef; Prange, Alexander

    2013-01-01

    Silver ions are widely used as antibacterial agents, but the basic molecular mechanism of this effect is still poorly understood. X-ray absorption near-edge structure (XANES) spectroscopy at the Ag LIII, S K, and P K edges reveals the chemical forms of silver in Staphylococcus aureus and Escherichia coli (Ag+ treated). The Ag LIII-edge XANES spectra of the bacteria are all slightly different and very different from the spectra of silver ions (silver nitrate and silver acetate), which confirms...

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

    Science.gov (United States)

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

    2007-04-10

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-06-02

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

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

    Science.gov (United States)

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

    2016-03-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1985-09-15

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

  10. Interaction of Nanostructured Calcium Silicate Hydrate with Ibuprofen Drug Molecules: X-ray Absorption Near Edge Structure (XANES) Study at the Ca, Si and O K-edge

    International Nuclear Information System (INIS)

    Mesoporous calcium silicate hydrate (CSH) nanostructure has been proven to be bioactive and biocompatible, and has a bright future in the application of bone treatment among other applications. X-ray absorption near edge structure (XANES) is a powerful tool for the study of the interactions of calcium silicate hydrates with drug molecules because it is element specific and it probes the unoccupied electronic states. Herein, we report the use of the calcium, silicon and oxygen K-edge XANES spectroscopy to identify how drug molecules interact with different groups in calcium silicate hydrate mesoporous nano-carriers with different morphologies. Significant changes are observed in XANES spectra after drug loading into the calcium silicate hydrate system, especially at the Si and O K-edge. The implications of these findings are discussed.

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

    Science.gov (United States)

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

    2014-08-01

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

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

    Science.gov (United States)

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

    1985-09-01

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

  13. Atheoretical study of the oxygen K-edge near-edge X-ray absorption fine structure of N2O/Ir(110)

    Institute of Scientific and Technical Information of China (English)

    Wu Tai-Quan; Zhu Ping; Wang Xin-Yan; Luo Hong-Lei

    2012-01-01

    A multiple-scattering cluster method is employed to calculate the oxygen K-edge near-edge X-ray absorption fine structure of N2O/Ir(ll0) and its monolayer.Two peaks and one weak resonance appear in both cases.The selfconsistent field DV-Xα calculations of the peaks and resonance show that the physical origin of the pre-cdge peak x is different from those of the main peak 1 and the other weak resonance σl.This setup is intrinsic to the N2O monolayer,owing to the interaction between the neighbouring molecular chains in the monolayer and partly to the adsorbed atomic oxygen,according to both the theoretical and experimental data.

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

    Directory of Open Access Journals (Sweden)

    Sarayut Tunmee

    2015-01-01

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

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

    Science.gov (United States)

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

    2005-02-01

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

  16. Inorganic iodine incorporation into soil organic matter: evidence from iodine K-edge X-ray absorption near-edge structure

    International Nuclear Information System (INIS)

    The transformation of inorganic iodine (I- and IO3-) incubated in soils with varying amounts of organic matter (Andosols from the surface layer of an upland field and forest, as well as Acrisols from surface and subsurface layers of an upland field) was investigated by using the iodine K-edge X-ray absorption near-edge structure (XANES). After 60 d of reaction, both I- and IO3- were transformed into organoiodine in surface soils containing sufficient amounts of organic matter, whereas IO3- remained unchanged in the subsurface soil of Acrisols with low organic matter contents. Transformation of IO3- into organoiodine was not retarded when the microbial activity in soil was reduced by γ-ray irradiation, suggesting that microbial activity was not essential for the transformation of inorganic iodine into organoiodine. Soil organic matter has the ability to transform inorganic iodine into organoiodine.

  17. Liquid crystal alignment on ion-beam-treated polyimide with a long alkyl side chain: near edge X-ray absorption fine structure spectroscopy analysis.

    Science.gov (United States)

    Seo, Joo-Hong; Hwang, Soo Won; Song, Dong Han; Shin, Jae Hoon; Yoon, Tae-Hoon; Kim, Jae Chang; Yi, Mi Hye

    2009-02-19

    Liquid crystal alignment on ion-beam-treated polyimides with a long alkyl side chain was investigated using near edge X-ray absorption fine structure (NEXAFS) spectroscopy. The long alkyl side chains and the asymmetric distribution and orientational order of the pi-bonds of the polyimide surface can be determined by analyzing the angular dependent resonance intensities of the NEXAFS measurements. Herein, we demonstrate that the pretilt angle of the LC cell made by our method decreases as more long alkyl side chains are destroyed. Additionally, the tilt direction of the LC molecules can be determined from the asymmetric distribution of pi-bonds of the polyimide created by the ion beam irradiation. PMID:19161281

  18. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-02-20

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

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

    Institute of Scientific and Technical Information of China (English)

    曹松; 唐景昌; 沈少来; 陈更生; 马丹

    2003-01-01

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

  1. Interaction of Nanostructured Calcium Silicate Hydrate with Ibuprofen Drug Molecules: X-ray Absorption Near Edge Structure (XANES) Study at the Ca, Si and O K-edge

    Science.gov (United States)

    Guo, X. X.; Sham, T. K.; Zhu, Y. J.; Hu, Y. F.

    2013-04-01

    Mesoporous calcium silicate hydrate (CSH) nanostructure has been proven to be bioactive and biocompatible, and has a bright future in the application of bone treatment among other applications. X-ray absorption near edge structure (XANES) is a powerful tool for the study of the interactions of calcium silicate hydrates with drug molecules because it is element specific and it probes the unoccupied electronic states. Herein, we report the use of the calcium, silicon and oxygen K-edge XANES spectroscopy to identify how drug molecules interact with different groups in calcium silicate hydrate mesoporous nano-carriers with different morphologies. Significant changes are observed in XANES spectra after drug loading into the calcium silicate hydrate system, especially at the Si and O K-edge. The implications of these findings are discussed.

  2. 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

    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...

  3. Synchrotron radiation photoelectron spectroscopy and near-edge X-ray absorption fine structure study on oxidative etching of diamond-like carbon films by hyperthermal atomic oxygen

    International Nuclear Information System (INIS)

    Surface structural changes of a hydrogenated diamond-like carbon (DLC) film exposed to a hyperthermal atomic oxygen beam were investigated by Rutherford backscattering spectroscopy (RBS), synchrotron radiation photoelectron spectroscopy (SR-PES), and near-edge X-ray absorption fine structure (NEXAFS). It was confirmed that the DLC surface was oxidized and etched by high-energy collisions of atomic oxygen. RBS and real-time mass-loss data showed a linear relationship between etching and atomic oxygen fluence. SR-PES data suggested that the oxide layer was restricted to the topmost surface of the DLC film. NEXAFS data were interpreted to mean that the sp2 structure at the DLC surface was selectively etched by collisions with hyperthermal atomic oxygen, and an sp3-rich region remained at the topmost DLC surface. The formation of an sp3-rich layer at the DLC surface led to surface roughening and a reduced erosion yield relative to the pristine DLC surface.

  4. Dynamic study of sub-micro sized LiFePO4 cathodes by in-situ tender X-ray absorption near edge structure

    Science.gov (United States)

    Wang, Dongniu; Wang, Huixin; Yang, Jinli; Zhou, Jigang; Hu, Yongfeng; Xiao, Qunfeng; Fang, Haitao; Sham, Tsun-Kong

    2016-01-01

    Olivine-type phosphates (LiMPO4, M = Fe, Mn, Co) are promising cathode materials for lithium-ion batteries that are generally accepted to follow first order equilibrium phase transformations. Herein, the phase transformation dynamics of sub-micro sized LiFePO4 particles with limited rate capability at a low current density of 0.14 C was investigated. An in-situ X-ray Absorption Near Edge Structure (XANES) measurement was conducted at the Fe and P K-edge for the dynamic studies upon lithiation and delithiation. Fe K-edge XANES spectra demonstrate that not only lithium-rich intermediate phase LixFePO4 (x = 0.6-0.75), but also lithium-poor intermediate phase LiyFePO4 (y = 0.1-0.25) exist during the charge and discharge, respectively. Furthermore, during charge and discharge, a fluctuation of the FePO4 and LiFePO4 fractions obtained by liner combination fitting around the imaginary phase fractions followed Faraday's law and the equilibrium first-order two-phase transformation versus reaction time is present, respectively. The charging and discharging process has a reversible phase transformation dynamics with symmetric structural evolution routes. P K-edge XANES spectra reveal an enrichment of PF6-1 anions at the surface of the electrode during charging.

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

    Science.gov (United States)

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

    2016-04-01

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

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

    Institute of Scientific and Technical Information of China (English)

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

    2001-01-01

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

  7. 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.

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

    Science.gov (United States)

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

    2014-02-01

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

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

    Science.gov (United States)

    Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang

    2010-08-01

    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.

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

    Science.gov (United States)

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

    2016-01-01

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

  11. Near edge X-ray absorption fine structure study for optimization of hard diamond-like carbon film formation with Ar cluster ion beam

    CERN Document Server

    Kitagawa, T; Kanda, K; Shimizugawa, Y; Toyoda, N; Matsui, S; Yamada, I; Tsubakino, H; Matsuo, J

    2003-01-01

    Diamond-like carbon (DLC) film deposited using C sub 6 sub 0 vapor with simultaneous irradiation of an Ar cluster ion beam was characterized by a near edge X-ray absorption fine structure (NEXAFS), in order to optimize the hard DLC film deposition conditions. Contents of sp sup 2 orbitals in the films, which were estimated from NEXAFS spectra, are 30% lower than that of a conventional DLC film deposited by a RF plasma method. Those contents were obtained under the flux ratio of the C sub 6 sub 0 molecules to the Ar cluster ions to range from 1 to 20, at 5keV of Ar cluster ion acceleration energy. Average hardness of the films was 50 GPa under these flux ratios. This hardness was three times higher than that of a conventional DLC film. Furthermore, the lowest sp sup 2 content and above-mentioned high hardness were obtained at room temperature of the substrate when the depositions were performed in the range of the substrate temperature from room temperature to 250degC. (author)

  12. X-ray absorption near-edge structure (XANES) spectroscopy study of the interaction of silver ions with Staphylococcus aureus, Listeria monocytogenes, and Escherichia coli.

    Science.gov (United States)

    Bovenkamp, Gudrun Lisa; Zanzen, Ulrike; Krishna, Katla Sai; Hormes, Josef; Prange, Alexander

    2013-10-01

    Silver ions are widely used as antibacterial agents, but the basic molecular mechanism of this effect is still poorly understood. X-ray absorption near-edge structure (XANES) spectroscopy at the Ag LIII, S K, and P K edges reveals the chemical forms of silver in Staphylococcus aureus and Escherichia coli (Ag(+) treated). The Ag LIII-edge XANES spectra of the bacteria are all slightly different and very different from the spectra of silver ions (silver nitrate and silver acetate), which confirms that a reaction occurs. Death or inactivation of bacteria was observed by plate counting and light microscopy. Silver bonding to sulfhydryl groups (Ag-S) in cysteine and Ag-N or Ag-O bonding in histidine, alanine, and DL-aspartic acid was detected by using synthesized silver-amino acids. Significantly lower silver-cysteine content, coupled with higher silver-histidine content, in Gram-positive S. aureus and Listeria monocytogenes cells indicates that the peptidoglycan multilayer could be buffering the biocidal effect of silver on Gram-positive bacteria, at least in part. Bonding of silver to phosphate groups was not detected. Interaction with DNA or proteins can occur through Ag-N bonding. The formation of silver-cysteine can be confirmed for both bacterial cell types, which supports the hypothesis that enzyme-catalyzed reactions and the electron transport chain within the cell are disrupted. PMID:23934494

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

    NARCIS (Netherlands)

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

    2011-01-01

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

  14. Assessment of chemical species of lead accumulated in tidemarks of human articular cartilage by X-ray absorption near-edge structure analysis

    Energy Technology Data Exchange (ETDEWEB)

    Meirer, Florian [Atominstitut, Vienna University of Technology, 1020 Wien (Austria); MiNALab, CMM-Irst, Fondazione Bruno Kessler, Via Sommarive 18, 38123 Trento (Italy); Pemmer, Bernhard, E-mail: bpemmer@ati.ac.at [Atominstitut, Vienna University of Technology, 1020 Wien (Austria); Pepponi, Giancarlo [MiNALab, CMM-Irst, Fondazione Bruno Kessler, Via Sommarive 18, 38123 Trento (Italy); Zoeger, Norbert; Wobrauschek, Peter [Atominstitut, Vienna University of Technology, 1020 Wien (Austria); Sprio, Simone; Tampieri, Anna [Istituto di Scienza e Tecnologia dei Materiali Ceramici CNR, Faenca (Italy); Goettlicher, Joerg; Steininger, Ralph; Mangold, Stefan [Institute for Synchrotron Radiation, Karlsruhe Institute of Technology, Campus South, 76344 Eggenstein-Leopoldshafen (Germany); Roschger, Paul [Ludwig Boltzmann Institute of Osteology, Hanusch Hospital of WGKK and AUVA Trauma Centre Meidling, 4th Medical Department, Hanusch Hospital, Vienna (Austria); Berzlanovich, Andrea [Department of Forensic Medicine, Medical University of Vienna, A-1090 Vienna (Austria); Hofstaetter, Jochen G. [Ludwig Boltzmann Institute of Osteology, Hanusch Hospital of WGKK and AUVA Trauma Centre Meidling, 4th Medical Department, Hanusch Hospital, Vienna (Austria); Department of Orthopaedics, Vienna General Hospital, Medical University of Vienna, A-1090 Vienna (Austria); Streli, Christina [Atominstitut, Vienna University of Technology, 1020 Wien (Austria)

    2011-03-01

    Lead is a toxic trace element that shows a highly specific accumulation in the transition zone between calcified and non-calcified articular cartilage, the so-called ‘tidemark’. Excellent agreement has been found between XANES spectra of synthetic Pb-doped carbonated hydroxyapatite and spectra obtained in the tidemark region and trabecular bone of normal human samples, confirming that in both tissues Pb is incorporated into the hydroxyapatite crystal structure of bone. During this study the µ-XANES set-up at the SUL-X beamline at ANKA was tested and has proven to be well suited for speciation of lead in human mineralized tissue samples. A highly specific accumulation of the toxic element lead was recently measured in the transition zone between non-calcified and calcified normal human articular cartilage. This transition zone, the so-called ‘tidemark’, is considered to be an active calcification front of great clinical importance. However, little is known about the mechanisms of accumulation and the chemical form of Pb in calcified cartilage and bone. Using spatially resolved X-ray absorption near-edge structure analysis (µ-XANES) at the Pb L{sub 3}-edge, the chemical state of Pb in the osteochondral region was investigated. The feasibility of the µ-XANES set-up at the SUL-X beamline (ANKA synchrotron light source) was tested and confirmed by comparing XANES spectra of bulk Pb-reference compounds recorded at both the XAS and the SUL-X beamline at ANKA. The µ-XANES set-up was then used to investigate the tidemark region of human bone (two patella samples and one femoral head sample). The spectra recorded at the tidemark and at the trabecular bone were found to be highly correlated with the spectra of synthetic Pb-doped carbonated hydroxyapatite, suggesting that in both of these very different tissues Pb is incorporated into the hydroxyapatite structure.

  15. Assessment of chemical species of lead accumulated in tidemarks of human articular cartilage by X-ray absorption near-edge structure analysis

    International Nuclear Information System (INIS)

    Lead is a toxic trace element that shows a highly specific accumulation in the transition zone between calcified and non-calcified articular cartilage, the so-called ‘tidemark’. Excellent agreement has been found between XANES spectra of synthetic Pb-doped carbonated hydroxyapatite and spectra obtained in the tidemark region and trabecular bone of normal human samples, confirming that in both tissues Pb is incorporated into the hydroxyapatite crystal structure of bone. During this study the µ-XANES set-up at the SUL-X beamline at ANKA was tested and has proven to be well suited for speciation of lead in human mineralized tissue samples. A highly specific accumulation of the toxic element lead was recently measured in the transition zone between non-calcified and calcified normal human articular cartilage. This transition zone, the so-called ‘tidemark’, is considered to be an active calcification front of great clinical importance. However, little is known about the mechanisms of accumulation and the chemical form of Pb in calcified cartilage and bone. Using spatially resolved X-ray absorption near-edge structure analysis (µ-XANES) at the Pb L3-edge, the chemical state of Pb in the osteochondral region was investigated. The feasibility of the µ-XANES set-up at the SUL-X beamline (ANKA synchrotron light source) was tested and confirmed by comparing XANES spectra of bulk Pb-reference compounds recorded at both the XAS and the SUL-X beamline at ANKA. The µ-XANES set-up was then used to investigate the tidemark region of human bone (two patella samples and one femoral head sample). The spectra recorded at the tidemark and at the trabecular bone were found to be highly correlated with the spectra of synthetic Pb-doped carbonated hydroxyapatite, suggesting that in both of these very different tissues Pb is incorporated into the hydroxyapatite structure

  16. Systematic Oxidation of Polystyrene by Ultraviolet-Ozone, Characterized by Near-Edge X-ray Absorption Fine Structure and Contact Angle

    Energy Technology Data Exchange (ETDEWEB)

    Klein,R.; Fischer, D.; Lenhart, J.

    2008-01-01

    The process of implanting oxygen in polystyrene (PS) via exposure to ultraviolet-ozone (UV-O) was systematically investigated using the characterization technique of near-edge X-ray absorption fine structure (NEXAFS). Samples of PS exposed to UV-O for 10-300 s and washed with isopropanol were analyzed using the carbon and oxygen K-edge NEXAFS partial electron yields, using various retarding bias voltages to depth-profile the oxygen penetration into the surface. Evaluation of reference polymers provided a scale to quantify the oxygen concentration implanted by UV-O treatment. We find that ozone initially reacts with the double bonds on the phenyl rings, forming carbonyl groups, but within 1 min of exposure, the ratio of double to single oxygen bonds stabilizes at a lower value. Oxygen penetrates the film with relative ease, creating a fairly uniform distribution of oxygen within at least the first 4 nm (the effective depth probed by NEXAFS here). Before oxygen accumulates in large concentrations, however, it preferentially degrades the uppermost layer of the film by removing oxygenated low-molecular-weight oligomers. The failure to accumulate high concentrations of oxygen is seen in the nearly constant carbon edge jump, the low concentration of oxygen even at 5 min exposure (58% of that in poly(4-acetoxystyrene), the polymer with the most similarities to UV-O-treated PS), and the relatively high contact angles. At 5 min exposure the oxygen concentration contains ca. 7 atomic % oxygen. The oxygen species that are implanted consist predominantly of single O-C bonds and double OC bonds but also include a small fraction of O-H. UV-O treatment leads a plateau after 2 min exposure in the water contact angle hysteresis, at a value of 67 {+-} 2, due primarily to chemical heterogeneity. Annealing above Tg allows oxygenated species to move short distances away from the surface but not diffuse further than 1-2 nm.

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

    Science.gov (United States)

    Sciamma-O'Brien, Ella; Salama, Farid

    2016-10-01

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

  18. 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.

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

    Science.gov (United States)

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

    2016-08-01

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

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

    Science.gov (United States)

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

    2013-02-01

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

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

    Science.gov (United States)

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

    2016-05-01

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

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

    Science.gov (United States)

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

    2004-09-01

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

  3. A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine

    Energy Technology Data Exchange (ETDEWEB)

    Plekan, O. [Sincrotrone Trieste, Area Science Park, I-34012 Basovizza, Trieste (Italy); Feyer, V. [CNR-IMIP, Montelibretti, Rome I-00016 (Italy); Richter, R. [Sincrotrone Trieste, Area Science Park, I-34012 Basovizza, Trieste (Italy); Coreno, M. [CNR-IMIP, Montelibretti, Rome I-00016 (Italy); De Simone, M. [Laboratorio Nazionale TASC, INFM-CNR, 34012 Trieste (Italy); Prince, K.C. [Sincrotrone Trieste, Area Science Park, I-34012 Basovizza, Trieste (Italy); Laboratorio Nazionale TASC, INFM-CNR, 34012 Trieste (Italy); Trofimov, A.B. [Laboratory of Quantum Chemistry, Irkutsk State University, Karl Marx str. 1, 664003 Irkutsk (Russian Federation); Gromov, E.V. [Laboratory of Quantum Chemistry, Irkutsk State University, Karl Marx str. 1, 664003 Irkutsk (Russian Federation); Theoretische Chemie, Physikalisch-Chemisches Institut, Universitaet Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany); Zaytseva, I.L. [Laboratory of Quantum Chemistry, Irkutsk State University, Karl Marx str. 1, 664003 Irkutsk (Russian Federation); Schirmer, J. [Theoretische Chemie, Physikalisch-Chemisches Institut, Universitaet Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)], E-mail: Jochen.Schirmer@pci.uni-heidelberg.de

    2008-05-23

    The core level electron excitation and ionization spectra of thymine and adenine have been investigated by photoabsorption and photoemission spectroscopy, and the results interpreted by means of ab initio calculations using the second-order algebraic-diagrammatic construction (ADC(2)) method for the polarization propagator and the fourth-order ADC method (ADC(4)) for the one-particle Green's function. The photoabsorption spectra are dominated by transitions from core levels to unoccupied {pi} states, but also show clear structures due to Rydberg transitions. The calculated spectra are in good agreement with the experimental results, and many of the observed structures are assigned.

  4. 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.

  5. The iron-site structure of [Fe]-hydrogenase and model systems: an X-ray absorption near edge spectroscopy study†‡

    OpenAIRE

    Salomone-Stagni, Marco; Stellato, Francesco; Whaley, C. Matthew; Vogt, Sonja; Morante, Silvia; Shima, Seigo; Rauchfuss, Thomas B.; Meyer-Klaucke, Wolfram

    2010-01-01

    The [Fe]-hydrogenase is an ideal system for studying the electronic properties of the low spin iron site that is common to the catalytic centres of all hydrogenases. Because they have no auxiliary iron-sulfur clusters and possess a cofactor containing a single iron centre, the [Fe]-hydrogenases are well suited for spectroscopic analysis of those factors required for the activation of molecular hydrogen. Specifically, in this study we shed light on the electronic and molecular structure of the...

  6. Effect of heat treatment on the activity and stability of PtCo/C catalyst and application of in-situ X-ray absorption near edge structure for proton exchange membrane fuel cell

    Science.gov (United States)

    Lin, Rui; Zhao, Tiantian; Shang, Mingfeng; Wang, Jianqiang; Tang, Wenchao; Guterman, Vladimir E.; Ma, Jianxin

    2015-10-01

    For the purpose of reducing the cost and improving the performance of the proton exchange membrane fuel cell (PEMFC), some low-Pt or non-Pt catalysts have been studied in recent years. PtCo/C electrocatalysts are synthesized by a two-step reduction approach followed by the heat treatment. PtCo metal particles are uniformly dispersed on the surface of XC-72 carbon support, with a uniform particle size distribution. The PtCo/C catalyst after 400 °C heat treatment has the best electrochemical performance among the as-prepared catalysts, even superior to the commercial Pt/C catalyst. In the durability test, PtCo/C-400 also shows excellent stability with only 6.9% decline of electrochemical surface area (ECSA) after 1000 cyclic voltammetry (CV) cycles. In-situ X-ray absorption near edge structure (XANES) technique is conducted to explore the nanostructure change of Pt during the PEMFC operation. For PtCo/C catalyst, with the fuel cell operation potential decreasing from open circuit voltage (OCV) to 0.3 V, the Pt L3 white line intensity decreases continuously, indicating the decline of Pt 5d-vacancy due to the adsorption of oxygenated species.

  7. Neutralization of calcite in mineral aerosols by acidic sullur species collected in China and Japan studied by ca K-edge X-ray absorption near-edge structure.

    Science.gov (United States)

    Takahashi, Yoshio; Miyoshi, Takuro; Higashi, Masayuki; Kamioka, Hikari; Kanai, Yutaka

    2009-09-01

    Calcium species in mineral aerosols collected simultaneously in Aksu (near the Taklimakan Desert), Qingdao (eastern China), and Tsukuba (Japan) during dust and nondust periods were determined using Ca K-edge X-ray absorption near-edge structure (XANES). From the fitting of XANES spectra, it was found that (i) calcite and gypsum were the main Ca species in the aerosol samples, and (ii) the gypsum fraction versus total Ca minerals [Gyp]/[Ca2+]t increased progressively in the order Aksu aerosols for all the samples except for that taken in Aksu during the dust period. The decrease of the [Gyp]/[Ca2+]t ratio with an increase in particle size showed that the neutralization effect proceeds from the particle surface. For the Aksu sample in the dust period, however, (i) the [Gyp]/[Ca2+]t ratios obtained by XANES measured in the fluorescence (FL; regarded as bulk analysis) and CEY modes were similar and (ii) size dependence was not found, showing that neutralization is not important for the sample because of the large supply of mineral aerosol with little neutralization effect in Aksu. It was also found that the pH of the aerosol and the ratio of (NH4)2SO4 to gypsum were positively and negatively correlated with the Ca (or calcite) content, respectively. The speciation of Ca by XANES revealed the neutralization processes of acidic sulfur species by calcite during the long-range transport of mineral aerosols. PMID:19764213

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

    Science.gov (United States)

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

    2005-02-01

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

  9. 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.

  10. 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.

  11. Determination of forest soil organic nitrogen determination using technique of X-ray absorption near-edge structure%森林土壤有机氮的X光吸收近边结构光谱技术测定

    Institute of Scientific and Technical Information of China (English)

    庄舜尧; 徐梦洁; 胡正义

    2006-01-01

    本研究通过采用氮的K边X光吸收近边结构(XANES)技术来了解森林土壤有机氮,以此深入研究土壤中有机氮种类与其转化的定量关系.土壤样品采自台湾中部的云杉、铁杉林与草地.结果表明,氮的XANES可以揭示样品中不同的氮的种类.在土壤腐植质、可溶性氮及本体土壤中胺态及吡咯氮占了主要的比率.然而不同处理及植被下的土壤样品氮的种类分布是不同的.云杉与铁杉土壤可溶性有机氮在402.3 eV能量处有显著的差异.在A层土壤中,吡啶类氮含量要显著高于O层土壤,说明氮在不同土层中的转化率存在极大的差异,这种变化对于氮在森林土壤中的循环将起重要作用.图3表1参8.%The forest soil organic N was investigated using N K-edge X-ray absorption near-edge structure (XANES) to gain an insight into the relationship between N speciation and its transformation in quantity. Soil samples were collected from spruce, hemlock and pine forests in central Taiwan. Results showed that various organic N types could be revealed by XANES spectra. Amide and pyrrolic N are the major parts of the composition in the humic substance, soluble organic nitrogen and original soils. The relative distribution of N speciation differed in treatments and vegetations samples. The spruce had a significant difference from the hemlock in soluble organic nitrogen (SON) spectra at 402.3 eV energy peak. In the A-horizon soils, the relative amount of pyridinic N was much higher than that in the O-horizon soils, indicating N transformation in quantity in the mineral horizon was different from that in the organic horizon, which might play an important role in N cycling of forest ecosystems.

  12. [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

  13. [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

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

    International Nuclear Information System (INIS)

    The reduction oxidation-reaction between aqueous selenite (SeO32-) and siderite (FeCO3(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)

  15. Evaluation of iron-containing carbon nanotubes by near edge X-ray absorption technique

    International Nuclear Information System (INIS)

    The synthesis of carbon nanotubes (CNTs) via Chemical Vapor Deposition method with ferrocene results in CNTs filled with Fe-containing nanoparticles. The present work proposes a novel route to characterize the Fe phases in CNTs inherent to the synthesis process. CNTs were synthesized and, afterwards, the CNTs were heat treated at 1000 °C for 20 min in an inert atmosphere during a thermogravimetric experiment. X-Ray Absorption Spectroscopy (XAS) experiments were performed on the CNTs before and after the heat treatment and, also, during the heat treatment, e.g., in situ tests were performed while several Near-Edge X-Ray Absorption (XANES) spectra were collected during the heating of the samples. The XAS technique was successfully applied to evaluate the phases encapsulated by CNTs. Phase transformations of the Fe-based nanoparticles were also observed from iron carbide to metallic iron when the in situ experiments were performed. Results also indicated that the applied synthesis method guarantees that Fe phases are not oxidize. In addition, the results show that heat treatment under inert atmosphere can control which phase remains encapsulated by the CNTs. - Highlights: • CNTs filled with Fe-based nanoparticles were heat treated in inert atmosphere. • EXAFS analysis was performed on CNTs, and LCF and FT were obtained. • In situ XANES measurements were performed during the heating of the samples. • Fe-based particles change from Fe carbide to metallic Fe during the heat treatment. • The applied synthesis method guarantees that Fe phases are not oxidize

  16. X-ray absorption near-edge structures of LiMn2O4 and LiNi0.5Mn1.5O4 spinel oxides for lithium-ion batteries: the first-principles calculation study.

    Science.gov (United States)

    Okumura, Toyoki; Yamaguchi, Yoichi; Kobayashi, Hironori

    2016-07-21

    Experimental Mn and Ni K-edge X-ray absorption near-edge structure (XANES) spectra were well reproduced for 5 V-class LixNi0.5Mn1.5O4 spinels as well as 4 V-class LixMn2O4 spinels using density functional theory. Local environmental changes around the Mn or Ni centres due to differences in the locations of Li ions and/or phase transitions in the spinel oxides were found to be very important contributors to the XANES shapes, in addition to the valence states of the metal ions. PMID:27333155

  17. X-ray Absorption Near Edge Structure (XANES) study of YBaCo4-xFexO7 (x = 0.2, 0.4, 0.5, 0.6, and 0.8) using synchrotron radiation

    International Nuclear Information System (INIS)

    YBaCo4O7 is an important material in the class of cobaltates which shows a high degree of magnetic frustration. The crystal structure of YBaCo4O7 is built up of Kagome sheets of CoO4 tetrahedra, linked by triangular layers of CoO4 tetrahedra. The ratio of Co ion numbers in the Kagome to triangular lattices is 3:1 and it shows mixed valency of Co consisting of Co2+ and Co3+ states. Here, we report the XANES measurements on Fe doped YBaCo4O7, i.e., YBaCo4-xFexO7 compounds using Synchrotron radiation. The shifts of the K-absorption edges of Co have been investigated for these samples as a function by Fe doping concentration. The measurements have been carried out at the recently commissioned Dispersive EXAFS beamline (BL-8) at INDUS-2 Synchrotron Radiation source at RRCAT, Indore. From the XANES spectra of the samples it is found that that Co K absorption edge (E0) of YBaCo4-xFexO7 samples is shifted gradually to the higher energy as the Fe concentration (x) in the samples is increased from 0.2 to 0.8

  18. 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.

  19. Diffraction anomalous near-edge structure in ordered GaInP

    Science.gov (United States)

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

    1998-04-01

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

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

    Science.gov (United States)

    Dorchies, F; Fedorov, N; Lecherbourg, L

    2015-07-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-15

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

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

    Institute of Scientific and Technical Information of China (English)

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

    2013-01-01

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

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

    Institute of Scientific and Technical Information of China (English)

    蹇丽; 黄泽春; 刘永轩; 杨子良; 胡天斗

    2012-01-01

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

  4. A Study on Distribution and Chemical Speciation of Lead in Corn Seed Germination by Synchrotron Radiation X-ray Fluorescence and Absorption near Edge Structure Spectrometry%基于SRXRF和XANES研究Pb对玉米种子萌芽的影响及其分布和形态特征

    Institute of Scientific and Technical Information of China (English)

    孙建伶; 罗立强

    2014-01-01

    Synchrotron radiation X-ray fluorescence analysis technology (SRXRF) can effectively reduce the detection limit for the determination of heavy metal elements, especially suitable for in situ nondestructive analysis of biological samples with low contents. By corn seed germination test, and combining with SRXRF technology, the effects of Pb on corn seed germination and Pb micro-distribution in the corn seed were studied. X-ray absorption near edge structure (XANES ) technique was used to analyze the Pb chemical speciation in different parts of corn seed. The above experiment was taken to understand the absorption and transformation mechanism of Pb by corn seeds. Results showed that germination rate, bud length and root length decreased with increased Pb contents. The analysis of variance showed that P-value of the germination rate, bud length and root elongation of corn seeds which were exposed to different concentration of Pb were 2. 0×10-3, 1. 4×10-4 and 2. 39×10-8, which were all less than 0. 01, therefore there were highly significant differences during these three indicators and the content of Pb. In addition, the inhibition effect on root growth was greater. SRXRF analysis results showed that Pb was mainly enriched in episperm and embryo, which would inhibit embryonic develop into bud and root. The Pb-LⅢ(13035 eV) XANES spectra of all samples include of root, shoot and the different part of seed were the same, they were the same speciation. Linear combination fitting results indicated that the lead phosphate chloride and lead stearate accounted for 74 . 3 %and 24. 2 % respectively, which suggested that the main Pb speciation of corn was lead phosphate chloride which deposited inside of corn, and a few combined with carboxylic to form the organic lead.%以受不同浓度Pb胁迫下的玉米种子萌芽试验为基础,结合SRXRF研究Pb对玉米种子萌芽的影响和Pb在玉米种子的微区分布特征,利用X射线吸收近边结构技术( XANES)对

  5. 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. PMID:25191695

  6. 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.

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

    Science.gov (United States)

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

    2012-10-01

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

  8. 同步辐射软X射线近边吸收谱方法研究长期施肥对黑土有机氮官能团的影响%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

    Institute of Scientific and Technical Information of China (English)

    李辉; 高强; 王帅; 朱平; 张晋京; 赵屹东

    2015-01-01

    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 treat‐ments: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 characteris‐tic 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 in both bulk soil and clay‐size soil fraction ,and it was the most major forms in soil organic nitrogen functional groups .Compared with the FALL treatment ,the relative proportion of amide/amine‐N was lower whereas that of Pyrrole‐N was higher in the CK treatment .In the treatments with combined chemical fertilizers and organic manure

  9. Distribution and Speciation of Pb in Arabidopsis Thaliana Shoot and Rhizosphere Soil by In Situ Synchrotron Radiation Micro X-Ray Fluorescence and X-Ray Absorption Near Edge Structure%原位微区同步辐射X射线荧光和近边吸收谱研究拟南芥幼苗及根际土壤中铅分布与形态特征

    Institute of Scientific and Technical Information of China (English)

    沈亚婷

    2014-01-01

    In order to investigate plant reacting mechanism with heavy metal stress in organ and tissue level ,synchrotron radia-tion micro X-ray fluorescence(μ-SRXRF) was used to determine element distribution characteristics of K ,Ca ,Mn ,Fe ,Cu ,Zn , Pb in an Arabidopsis thaliana seedling grown in tailing dam soil taken from a lead-zinc mine exploration area. The results showed a regular distribution characters of K ,Ca ,Fe ,Cu and Zn ,while Pb appeared not only in root ,but also in a leaf bud which was beyond previously understanding that Pb mainly appeared in plant root. Pb competed with Mn in the distribution of the whole seedling. Pb may cause the increase of oxidative stress in root and leaf bud ,and restrict Mn absorption and utilization which ex-plained the phenomenon of seedling death in this tailing damp soil. Speciation of Pb in Arabidopsis thaliana and tailing damp rhi-zosphere soil were also presented after using PbL3 micro X-ray absorption near edge structure(μ-XANES). By comparison of PbL3 XANES peak shape and peak position between standard samples and rhizosphere soil sample ,it was demonstrated that the tailing dampsoilwasmainlyformedbyamorphousformslikePbO(64.2% ),Pb(OH)2(28.8% )andPb3O4(6.3% )ratherthanmineral or organic Pb speciations. The low plant bioavailability of Pb demonstrated a further research focusing on Pb absorption and spe-ciation conversion is needed ,especially the role of dissolve organic matter in soil which may enhance Pb bioavailability.%为了从组织和器官水平研究植物在铅锌矿山开采区尾矿坝土壤中植物中毒和胁迫机制,使用同步辐射微束X射线荧光技术(μ-SRXRF)研究了K ,Ca ,Mn ,Fe ,Cu ,Zn ,Pb等元素在云南某铅锌矿区尾矿坝土壤中生长的拟南芥幼苗中的分布特征。发现Pb易富集于植物根部,也容易富集在植物顶端叶芽部位,这是很多研究没有发现的。整株幼苗中Pb都与M n形成明显的竞争分布特征。导致植株

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

    NARCIS (Netherlands)

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

    2003-01-01

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

  11. Examination of the site preference of metals in NiAl{sub 2−x}Ga{sub x}O{sub 4} spinel-type oxides by X-ray absorption near-edge spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Walker, James D.S.; Hayes, John R.; Grosvenor, Andrew P., E-mail: andrew.grosvenor@usask.ca

    2014-08-15

    Highlights: • Average coordination number of cations in NiAl{sub 2−x}Ga{sub x}O{sub 4} investigated by XANES. • Average Al and Ga coordination increases with increasing Ga concentration. • Al L{sub 2,3}- and Ga K-edge XANES spectra are very sensitive to changes in coordination. - Abstract: Materials adopting the spinel-type structure have received considerable attention owing to the compositional diversity and the large number of potential applications for these materials. Although many studies of ternary spinel-type oxides have been completed, few studies have investigated quaternary materials. The NiAl{sub 2−x}Ga{sub x}O{sub 4} spinel-type system was investigated in this study by X-ray absorption near-edge spectroscopy (XANES) and powder X-ray diffraction to study how the metal-site preference changed depending on composition. The Al L{sub 2,3}-edge XANES spectra showed that Al occupied the tetrahedral and octahedral sites when x in the chemical formula was low, and preferentially occupied the octahedral site as x increased. The Ga K-edge XANES spectra confirmed that Ga{sup 3+} has a strong preference for residing in the tetrahedral site and that this ion only partially occupied the octahedral sites when the concentration of Ga{sup 3+} in the system was sufficiently large. The Ni K-edge XANES spectra showed that Ni{sup 2+} has a strong preference for residing in the octahedral site, and that more Ni{sup 2+} was present in the tetrahedral site in NiAl{sub 2}O{sub 4} vs. NiGa{sub 2}O{sub 4}. Rietveld refinement of powder X-ray diffraction patterns from the ternary end members were in general agreement with these results. This study has demonstrated the utility of using XANES to investigate the site preference of Al and Ga through the examination of Al L{sub 2,3}- and Ga K-edge spectra, respectively.

  12. On the importance of nuclear quantum motions in near edge x-ray absorption fine structure (NEXAFS) spectroscopy of molecules

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Craig P.; Uejio, Janel S.; Saykally, Richard J.; Prendergast, David

    2009-02-26

    We report the effects of sampling nuclear quantum motion with path integral molecular dynamics (PIMD) on calculations of the nitrogen K-edge spectra of two isolated organic molecules. S-triazine, a prototypical aromatic molecule occupying primarily its vibrational ground state at room temperature, exhibits substantially improved spectral agreement when nuclear quantum effects are included via PIMD, as compared to the spectra obtained from either a single fixed-nuclei based calculation or from a series of configurations extracted from a classical molecular dynamics trajectory. Nuclear quantum dynamics can accurately explain the intrinsic broadening of certain features. Glycine, the simplest amino acid, is problematic due to large spectral variations associated with multiple energetically accessible conformations at the experimental temperature. This work highlights the sensitivity of NEXAFS to quantum nuclear motions in molecules, and the necessity of accurately sampling such quantum motion when simulating their NEXAFS spectra.

  13. 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. PMID:26524309

  14. 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.

  15. 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)

    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

  16. Near-edge elastic photon scattering in amorphous systems

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-10-15

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

  17. Near-edge elastic photon scattering in amorphous systems

    Science.gov (United States)

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

    2007-10-01

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

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

    Science.gov (United States)

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

    2012-01-31

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

  19. Near edge X-ray absorption mass spectrometry on coronene

    Energy Technology Data Exchange (ETDEWEB)

    Reitsma, G.; Deuzeman, M. J.; Hoekstra, R.; Schlathölter, T. [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen (Netherlands); Boschman, L. [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen (Netherlands); Kapteyn Astronomical Institute, University of Groningen, Groningen (Netherlands); Hoekstra, S. [Van Swinderen Institute, University of Groningen, Groningen (Netherlands)

    2015-01-14

    We have investigated the photoionization and photodissociation of free coronene cations C{sub 24}H{sub 12}{sup +} upon soft X-ray photoabsorption in the carbon K-edge region by means of a time-of-flight mass spectrometry approach. Core excitation into an unoccupied molecular orbital (below threshold) and core ionization into the continuum both leave a C 1s vacancy, that is subsequently filled in an Auger-type process. The resulting coronene dications and trications are internally excited and cool down predominantly by means of hydrogen emission. Density functional theory was employed to determine the dissociation energies for subsequent neutral hydrogen loss. A statistical cascade model incorporating these dissociation energies agrees well with the experimentally observed dehydrogenation. For double ionization, i.e., formation of intermediate C{sub 24}H{sub 12}{sup 3+⋆}trications, the experimental data hint at loss of H{sup +} ions. This asymmetric fission channel is associated with hot intermediates, whereas colder intermediates predominantly decay via neutral H loss.

  20. Effects of sulfation level on the desulfation behavior of pre-sulfated Pt BaO/Al2O3 lean NOx trap catalysts: a combined H2 Temperature-Programmed Reaction, in-situ sulfur K-edge X-ray Absorption Near-Edge Spectroscopy, X-ray Photoelectron Spectroscopy, and Time-Resolved X-ray Diffraction Study

    International Nuclear Information System (INIS)

    Desulfation by hydrogen of pre-sulfated Pt(2wt%) BaO(20wt%)/Al2O3 with various sulfur loading (S/Ba = 0.12, 0.31 and 0.62) were investigated by combining H2 temperature programmed reaction (TPRX), x-ray photoelectron spectroscopy (XPS), in-situ sulfur K-edge x-ray absorption near-edge spectroscopy (XANES), and synchrotron time-resolved x-ray diffraction (TR-XRD) techniques. We find that the amount of H2S desorbed during the desulfation in the H2 TPRX experiments is not proportional to the amount of initial sulfur loading. The results of both in-situ sulfur K-edge XANES and TR-XRD show that at low sulfur loadings, sulfates were transformed to a BaS phase and remained in the catalyst, rather than being removed as H2S. On the other hand, when the deposited sulfur level exceeded a certain threshold (at least S/Ba = 0.31) sulfates were reduced to form H2S, and the relative amount of the residual sulfide species in the catalyst was much less than at low sulfur loading. Unlike samples with high sulfur loading (e.g., S/Ba = 0.62), H2O did not promote the desulfation for the sample with S/Ba of 0.12, implying that the formed BaS species originating from the reduction of sulfates at low sulfur loading are more stable to hydrolysis. The results of this combined spectroscopy investigation provide clear evidence to show that sulfates at low sulfur loadings are less likely to be removed as H2S and have a greater tendency to be transformed to BaS on the material, leading to the conclusion that desulfation behavior of Pt BaO/Al2O3 lean NOx trap catalysts is markedly dependent on the sulfation levels.

  1. Methods of Determining Lead Speciation in Fly Ash by X-ray Absorption Fine-Structure Spectroscopy and a Sequential Extraction Procedure

    OpenAIRE

    Funatsuki, Atsushi; Takaoka, Masaki; Oshita, Kazuyuki; Takeda, Nobuo

    2012-01-01

    Understanding the chemical state of lead in fly ash generated from a waste thermal treatment is important, since the toxicity and solubility of the element depends on its chemical state. This study identified three potential methods for obtaining quantitative information regarding the chemical state of lead in fly ash: X-ray absorption near edge structure (XANES) analysis, extended X-ray absorption fine structure (EXAFS) analysis, and the sequential extraction procedure. The result of this pr...

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

    Institute of Scientific and Technical Information of China (English)

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

    2002-01-01

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

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

    Institute of Scientific and Technical Information of China (English)

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

    2012-01-01

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

  4. Structural sound absorption in liquid metals

    International Nuclear Information System (INIS)

    Present article is devoted to structural sound absorption in liquid metals. The study of sound absorption in liquid metals shown that in all studied objects the structural absorption of sound was observed. The mechanism of structural relaxation in molten metal was revealed.

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

    Science.gov (United States)

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

    2016-07-01

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

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

    Indian Academy of Sciences (India)

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

    2011-02-01

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

  7. 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.

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

    Institute of Scientific and Technical Information of China (English)

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

    2003-01-01

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

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

    International Nuclear Information System (INIS)

    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

  10. A comparison of fine structures in high-resolution x-ray-absorption spectra of various condensed organic molecules.

    Science.gov (United States)

    Schoell, A; Zou, Y; Huebner, D; Urquhart, S G; Schmidt, Th; Fink, R; Umbach, E

    2005-07-22

    We report on a high-resolution C-K and O-K near-edge x-ray-absorption fine-structure (NEXAFS) study of large aromatic molecules in condensed thin films, namely, anhydrides 1,4,5,8-naphthalene-tetracarboxylic acid dianhydride, 3,4,9,10-perylene-tetracarboxylic acid dianhydride, benzoperylene-(1,2)-dicarboxylic acid anhydride, and 1,8-naphthalene-dicarboxylic acid anhydride and the quinoic acenaphthenequinone. Due to the high-energy resolution of the third-generation synchrotron source BESSY II we observe large differences in the NEXAFS fine structures even for very similar molecules, resulting in a wealth of new information. The rich fine structure can unambiguously be assigned to the coupling of electronic transitions to vibronic excitations. Backed by ab initio calculations we present a detailed analysis of the spectra that allows the complete interpretation of the near-edge features. It also yields information on the vibronic properties in the electronically excited state as well as on the response of the electronic system upon core excitation. The strong differences in the electron-vibron coupling for different molecules are discussed. PMID:16095371

  11. Role of defects in BiFeO₃ multiferroic films and their local electronic structure by x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ravalia, Ashish; Vagadia, Megha; Solanki, P. S.; Shah, N. A.; Kuberkar, D. G., E-mail: dgkuberkar@rediffmail.com [Department of Physics, Saurashtra University, Rajkot 360 005 (India); Gautam, S.; Chae, K. H. [Nano Material Analysis Centre, Korean Institute of Science and Technology, Seoul 136-79 (Korea, Republic of); Asokan, K. [Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110 067 (India)

    2014-10-21

    Present study reports the role of defects in the electrical transport in BiFeO₃ (BFO) multiferroic films and its local electronic structure investigated by near-edge X-ray absorption fine structure. Defects created by high energy 200 MeV Ag⁺¹⁵ ion irradiation with a fluence of ∼5 × 10¹¹ ions/cm² results in the increase in structural strain and reduction in the mobility of charge carriers and enhancement in resistive (I-V) and polarization (P-E) switching behaviour. At higher fluence of ∼5 × 10¹² ions/cm², there is a release in the structural strain due to local annealing effect, resulting in an increase in the mobility of charge carriers, which are released from oxygen vacancies and hence suppression in resistive and polarization switching. Near-edge X-ray absorption fine structure studies at Fe L₃,₂- and O K-edges show a significant change in the spectral features suggesting the modifications in the local electronic structure responsible for changes in the intrinsic magnetic moment and electrical transport properties of BFO.

  12. Intestinal absorption of specific structured triacylglycerols

    DEFF Research Database (Denmark)

    Mu, Huiling; Høy, Carl-Erik

    2001-01-01

    To clarify the intestinal absorption pathway of medium-chain fatty acids from MMM-type structured triaclyglycerols containing both medium- and long-chain fatty acids, we studied the lymphatic transport of 1,3-dioctanoyl-2-linoleoyl-sn- glycerol (8:0/18:2/8:0), 1,3-didecanoyl-2-linoleoyl...... activated into CoA, and reacylated into triacylglycerols in the enterocyte, The hydrolysis of MLM-type STAG is predominantly partial hydrolysis, whereas part of the STAG can also be hydrolyzed to free glycerol and free fatty acids. - Mu, H., and CE. Hoy. Intestinal absorption of specific structured...

  13. X-ray absorption fine structure of aged, Pu-doped glass and ceramic waste forms

    Science.gov (United States)

    Hess, N. J.; Weber, W. J.; Conradson, S. D.

    1998-04-01

    X-ray absorption spectroscopic (XAS) studies were performed on three compositionally identical, Pu-doped, borosilicate glasses prepared 15 years ago at different α-activities by varying the 239Pu/ 238Pu isotopic ratio. The resulting α-activities ranged from 1.9×10 7 to 4.2×10 9 Bq/g and have current, accumulated doses between 8.8×10 15 to 1.9×10 18 α-decays/g. Two ceramic, polycrystalline zircon (ZrSiO 4) samples prepared 16 years ago with 10.0 wt% Pu was also investigated. Varying the 239Pu/ 238Pu isotopic ratio in these samples resulted in α-activities of 2.5×10 8 and 5.6×10 10 Bq/g and current, accumulated doses of 1.2×10 17 and 2.8×10 19 α-decays/g. The multicomponent composition of the waste forms permitted XAS investigations at six absorption edges for the borosilicate glass and at three absorption edges for the polycrystalline zircons. For both waste forms, analysis of extended X-ray absorption fine structure (EXAFS) and X-ray absorption near edge structure (XANES) spectra indicates that the local environment around the cations exhibits different degrees of disorder as a result of the accumulated α-decay dose. In general, cations with short cation-oxygen bonds show little effect from self-radiation whereas cations with long cation-oxygen bonds show a greater degree of disorder with accumulated α-decay dose.

  14. Radiation Absorption Mechanism in Nonvolatile MNOS Structure

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The γ-ray radiation will speed up the discharge of the stored charge in nonvolatile MNOS structure. The radiation absorption mechanism to enhance the discharge is discussed. A direct radiation emission model from the interface traps distributing both in energy level and in space is given. The theoretical results based on this model are in good agreement with experimental measurement.

  15. Determination of hexavalent chromium in plastic certified reference materials by X-ray absorption fine structure analysis

    Science.gov (United States)

    Ohata, Masaki; Matsubayashi, Nobuyuki

    X-ray absorption fine structure (XAFS) analysis with transmission mode was used to determine the percentages of hexavalent chromium {Cr(VI)} in total Cr in plastic certified reference materials (CRMs). Cr-K edge X-ray absorption near-edge structure (XANES) spectra were observed and the normalized pre-edge peaks of the spectrum where absorption data was summed was acquired for the determination of Cr(VI). Examination of different number of data point and range of photon energy for summed absorption of the pre-edge peak resulted in reproducible absorption data, though the measurements were carried out at different beam time and beam line. The concentrations of Cr(VI) in the plastic CRMs were also estimated from both the certified value of total Cr and the determined percentage of Cr(VI). The analytical procedure and the estimated concentrations can be useful for the determination of Cr(VI) in plastics with respect to RoHS (restriction of the use of hazardous substances in electrical and electronics equipment) directive.

  16. Determination of hexavalent chromium in plastic certified reference materials by X-ray absorption fine structure analysis

    Energy Technology Data Exchange (ETDEWEB)

    Ohata, Masaki, E-mail: m-oohata@aist.go.jp [Inorganic Standard Section, Inorganic Analytical Chemistry Division, National Metrology Institute of Japan (NMIJ), National Institute of Advanced Industrial Science and Technology (AIST) (Japan); Matsubayashi, Nobuyuki [Super-Spectroscopy System Research Group, Research Institute of Instrumentation Frontier (RIIF), National Institute of Advanced Industrial Science and Technology (AIST) (Japan)

    2014-03-01

    X-ray absorption fine structure (XAFS) analysis with transmission mode was used to determine the percentages of hexavalent chromium {Cr(VI)} in total Cr in plastic certified reference materials (CRMs). Cr-K edge X-ray absorption near-edge structure (XANES) spectra were observed and the normalized pre-edge peaks of the spectrum where absorption data was summed was acquired for the determination of Cr(VI). Examination of different number of data point and range of photon energy for summed absorption of the pre-edge peak resulted in reproducible absorption data, though the measurements were carried out at different beam time and beam line. The concentrations of Cr(VI) in the plastic CRMs were also estimated from both the certified value of total Cr and the determined percentage of Cr(VI). The analytical procedure and the estimated concentrations can be useful for the determination of Cr(VI) in plastics with respect to RoHS (restriction of the use of hazardous substances in electrical and electronics equipment) directive.

  17. Intestinal absorption of specific structured triacylglycerols

    DEFF Research Database (Denmark)

    Mu, Huiling; Høy, Carl-Erik

    2001-01-01

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

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

    International Nuclear Information System (INIS)

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

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

    Science.gov (United States)

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

    2014-04-17

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

  20. Multiple scattering approach to X-ray absorption spectroscopy

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

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

  1. Structural characterization of bismuth molybdates by x-ray absorption spectroscopy and powder neutron diffraction profile analysis

    Energy Technology Data Exchange (ETDEWEB)

    Antonio, M.R.; Teller, R.G.; Sandstorm, D.R.; Mehicic, M.; Brazdil, J.F.

    1988-05-19

    By use of synchrotron radiation, high-quality X-ray absorption data have been recorded for three bismuth molybdate phases with the general composition Bi/sub 2/O/sub 3/ x nMoO/sub 3/, for n = 3 (..cap alpha..-phase) n = 2 (..beta..-phase), and n = 1 (..gamma..-phase). The results of these bismuth L/sub 3/-edge and molybdenum K-edge X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) studies provide structural insights about the local environments of the Bi/sup 3 +/ and Mo/sup 6 +/ ions. Also, the structure of ..beta..-Bi/sub 2/O/sub 3/ x 2MoO/sub 3/ was investigated by the use of time-of-flight powder neutron diffraction. The profile analysis of the neutron data for ..beta..-bismuth molybdate (monoclinic, P2/sub 1//n, a = 11.9515 (4) A, b = 10.7993 (4) A, c = 11.8805 (4) A, ..beta.. = 90.142 (5)/sup 0/, and Z = 8) revealed that the bismuth and molybdenum cations are present in a fluorite-like sublattice.

  2. Coherent perfect absorption in photonic structures

    CERN Document Server

    Baldacci, Lorenzo; Tredicucci, Alessandro

    2016-01-01

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

  3. X-Ray Absorption and Scattering by Interstellar Grains

    CERN Document Server

    Hoffman, John A

    2015-01-01

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

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

    Science.gov (United States)

    Liu, Shanshan

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

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

    Science.gov (United States)

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

    2010-01-01

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

  6. Synchrotron X-ray absorption spectroscopy study of local structure transformation behavior in perovskite Ba(Ti,Zr)O3 system

    International Nuclear Information System (INIS)

    Highlights: • Synthesis, global structure was studied by XRD technique. • The local structure of the Ti ions in the Ba(Ti,Zr)O3 using XAS technique. • EXAFS and XANES analysis showed that Ti-displacement lead to the phase transition. • The results were confirmed by XANES simulation and EXAFS fitting. • This work deals with application of a novel Synchrotron. - Abstract: In this work, the change of the local atomic structure in BaTi1−xZrxO3 ceramics was investigated by synchrotron X-ray absorption spectroscopy technique. The X-ray Absorption Near-Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) spectra at the Ti K-edge were measured and compared with simulated spectra. The results show that an increase of Zr content in Ba(Ti,Zr)O3 lattice structure affected significantly the phase transition behavior and the local structure surrounding the Ti absorbing atom. More importantly, the information on the locally determined structures and its relation to the phase transition characteristic from relaxor ferroelectric to polar clusters in Ba(Ti,Zr)O3 system were obtained and discussed

  7. Synchrotron X-ray absorption spectroscopy study of local structure transformation behavior in perovskite Ba(Ti,Zr)O{sub 3} system

    Energy Technology Data Exchange (ETDEWEB)

    Bootchanont, Atipong, E-mail: a.bootchanont@gmail.com [School of Physics, Institute of Science, Suranaree University of Technology, COE-NANOTEC-SUT on Advanced Functional Nanomaterials, Nakhon Ratchasima 30000 (Thailand); Jutimoosik, Jaru [School of Physics, Institute of Science, Suranaree University of Technology, COE-NANOTEC-SUT on Advanced Functional Nanomaterials, Nakhon Ratchasima 30000 (Thailand); Chandarak, Sujittra [Department of Materials Engineering, Faculty of Engineering and Architecture, Rajamangala University of Technology Isan, Nakhon Ratchasima 30000 (Thailand); Unruan, Muangjai [Department of Applied Physics, Faculty of Science and Liberal Arts, Rajamangala University of Technology Isan, Nakhon Ratchasima 30000 (Thailand); Kidkhunthod, Pinit; Klysubun, Wantana [Synchrotron Light Research Institute, Nakhon Ratchasima 30000 (Thailand); Rujirawat, Saroj; Yimnirun, Rattikorn [School of Physics, Institute of Science, Suranaree University of Technology, COE-NANOTEC-SUT on Advanced Functional Nanomaterials, Nakhon Ratchasima 30000 (Thailand); Guo, Ruyan; Bhalla, Amar [Department of Electrical and Computer Engineering, College of Engineering, University of Texas at San Antonio, TX 78249 (United States)

    2014-12-15

    Highlights: • Synthesis, global structure was studied by XRD technique. • The local structure of the Ti ions in the Ba(Ti,Zr)O{sub 3} using XAS technique. • EXAFS and XANES analysis showed that Ti-displacement lead to the phase transition. • The results were confirmed by XANES simulation and EXAFS fitting. • This work deals with application of a novel Synchrotron. - Abstract: In this work, the change of the local atomic structure in BaTi{sub 1−x}Zr{sub x}O{sub 3} ceramics was investigated by synchrotron X-ray absorption spectroscopy technique. The X-ray Absorption Near-Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) spectra at the Ti K-edge were measured and compared with simulated spectra. The results show that an increase of Zr content in Ba(Ti,Zr)O{sub 3} lattice structure affected significantly the phase transition behavior and the local structure surrounding the Ti absorbing atom. More importantly, the information on the locally determined structures and its relation to the phase transition characteristic from relaxor ferroelectric to polar clusters in Ba(Ti,Zr)O{sub 3} system were obtained and discussed.

  8. Ab-initio CI calculations for 3d transition metal L2,3 X-ray absorption spectra of TiCl4 and VOCl3

    NARCIS (Netherlands)

    Ikeno, H.; de Groot, F.M.F.; Tanaka, I.

    2009-01-01

    X-ray-absorption near-edge structures (XANES) at the transition metal (TM) L2,3-edge of TiCl4 and VOCl3 are calculated by the all-electron configuration interaction (CI) method using fully-relativistic molecular spinors with density functional theory (DFT). The electronic excitation from molecular s

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

    Institute of Scientific and Technical Information of China (English)

    寇元; 殷元骐

    1989-01-01

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

  10. Rapid Mapping of Lithiation Dynamics in Transition Metal Oxide Particles with Operando X-ray Absorption Spectroscopy

    OpenAIRE

    Lea Nowack; Daniel Grolimund; Vallerie Samson; Federica Marone; Vanessa Wood

    2016-01-01

    Since the commercialization of lithium ion batteries (LIBs), layered transition metal oxides (LiMO2, where M = Co, Mn, Ni, or mixtures thereof) have been materials of choice for LIB cathodes. During cycling, the transition metals change their oxidation states, an effect that can be tracked by detecting energy shifts in the X-ray absorption near edge structure (XANES) spectrum. X-ray absorption spectroscopy (XAS) can therefore be used to visualize and quantify lithiation kinetics in transition...

  11. Thermally detected optical absorption in sophisticated nitride structures

    Energy Technology Data Exchange (ETDEWEB)

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

    2005-02-01

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

  12. Shell structure of pancakes and the absorption spectra of quasars

    International Nuclear Information System (INIS)

    The formation of the absorption lines of atomic hydrogen in the spectra of distant quasars is considered. A model is constructed of the formation of shells of a pancake formed in the adiabatic picture of the generation of the large-scale structure of the universe. It is shown that the absorption lines can form doublets and the equivalent widths of the corresponding lines are calculated. The physical conditions corresponding to the observed heavy-element absorption spectra are discussed

  13. 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...

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

    NARCIS (Netherlands)

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

    2007-01-01

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

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

    CERN Document Server

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

    2011-01-01

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

  16. ASYMMETRY AND THE NUCLEOSYNTHETIC SIGNATURE OF NEARLY EDGE-LIT DETONATION IN WHITE DWARF CORES

    International Nuclear Information System (INIS)

    Most of the leading explosion scenarios for Type Ia supernovae involve the nuclear incineration of a white dwarf star through a detonation wave. Several scenarios have been proposed as to how this detonation may actually occur, but the exact mechanism and environment in which it takes place remain unknown. We explore the effects of an off-center initiated detonation on the spatial distribution of the nucleosynthetic yield products in a toy model—a pre-expanded near Chandrasekhar-mass white dwarf. We find that a single-point near edge-lit detonation results in asymmetries in the density and thermal profiles, notably the expansion timescale, throughout the supernova ejecta. We demonstrate that this asymmetry of the thermodynamic trajectories should be common to off-center detonations where a small amount of the star is burned prior to detonation. The sensitivity of the yields on the expansion timescale results in an asymmetric distribution of the elements synthesized as reaction products. We tabulate the shift in the center of mass of the various elements produced in our model supernova and find an odd-even pattern for elements past silicon. Our calculations show that off-center single-point detonations in carbon-oxygen white dwarfs are marked by significant composition asymmetries in their remnants which bear potentially observable signatures in both velocity and coordinate space, including an elemental nickel mass fraction that varies by a factor of 2-3 from one side of the remnant to the other.

  17. The structure of the homogeneous oxidation catalyst, Mn(II)-Br(-I)x, in supercritical water: An x-ray absorption fine structure study

    International Nuclear Information System (INIS)

    Extended x-ray absorption fine structure (EXAFS) and x-ray absorption near edge structure (XANES) spectroscopies were used to probe the first-shell coordination structure of Mn(II) and Br(-I) ion pairs in supercritical water. This work was performed to clarify why solutions of MnBr2 in supercritical water are known to effectively catalyze the aerobic oxidative synthesis of terephthalic acid from p-xylene. The Mn and Br K-edge spectra were collected at the bending magnet beamline (sector 20) at the Advanced Photon Source, Argonne. The first-shell coordination structure about the Mn(II) ion changes from octahedral at ambient conditions to tetrahedral at supercritical conditions. Under supercritical conditions, the measured bond distances of Mn-OH2 and Mn-Br are 2.11 and 2.46 ?, respectively. Direct contact ion pairs form with about 2 Br(-I) ions present in the first coordination shell of the Mn(II) ion. The structure of dissolved MnBr2, below 1.0 m, changes from essentially [Mn(II)(H2O)6]+2 to [Mn(II)(H2O)2(Br)2] in supercritical water (scH2O). When an excess of a Br(-I) ion is added, the bromide coordination increases and the number of water molecules decreases. The results show that the initial MnBr2 catalyst in scH2O is tetrahedral with two Mn-Br contact ion pairs. The presence of the acetate anion deactivates the catalyst by formation of insoluble MnO

  18. In-situ X-Ray Absorption Spectroscopy (XAS) Investigation of a Bifunctional Manganese Oxide Catalyst with High Activity for Electrochemical Water Oxidation and Oxygen Reduction

    OpenAIRE

    Gorlin, Yelena; Lassalle-Kaiser, Benedikt; Benck, Jesse D.; Gul, Sheraz; Webb, Samuel M; Yachandra, Vittal K.; Yano, Junko; Jaramillo, Thomas F.

    2013-01-01

    In-situ x-ray absorption spectroscopy (XAS) is a powerful technique that can be applied to electrochemical systems, with the ability to elucidate the chemical nature of electrocatalysts under reaction conditions. In this study, we perform in-situ XAS measurements on a bifunctional manganese oxide (MnOx) catalyst with high electrochemical activity for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER). Using x-ray absorption near edge structure (XANES) and extended x-r...

  19. Quasi-static energy absorption of hollow microlattice structures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, YL; Schaedler, TA; Jacobsen, AJ; Chen, X

    2014-12-01

    We present a comprehensive modeling and numerical study focusing on the energy quasi-static crushing behavior and energy absorption characteristics of hollow tube microlattice structures. The peak stress and effective plateau stress of the hollow microlattice structures are deduced for different geometrical parameters which gives volume and mass densities of energy absorption, D-v and D-m, scale with the relative density, (rho) over bar, as D-v similar to (rho) over bar (1) (5) and D-m similar to (rho) over bar (0 5), respectively, fitting very well to the experimental results of both 60 degrees inclined and 90 degrees predominately microlattices. Then the strategies for energy absorption enhancement are proposed for the engineering design of microlattice structures. By introducing a gradient in the thickness or radius of the lattice members, the buckle propagation can be modulated resulting in an increase in energy absorption density that can exceed 40%. Liquid filler is another approach to improve energy absorption by strengthening the microtruss via circumference expansion, and the gain may be over 100% in terms of volume density. Insight into the correlations between microlattice architecture and energy absorption performance combined with the high degree of architecture control paves the way for designing high performance microlattice structures for a range of impact and impulse mitigation applications for vehicles and structures. (C) 2014 Elsevier Ltd. All rights reserved.

  20. Absorption lines and the radio structure of quasars

    International Nuclear Information System (INIS)

    High angular resolution radio observations at lambda6cm of 20 quasars are presented, all but two of which have been selected from a sample used by previous authors for a survey of absorption lines. The additional two, 1246-057 and 1333 + 286, are quasars with broad absorption lines and appear to be radio quiet. The radio structures for the entire sample of 66 sources of the previous authors are summarized and an investigation is made of whether the radio structure might provide clues on understanding the origin of the absorption lines in the range Zsub(em)-Zsub(ab) approx. 3000-18000 kms-1. The frequency of occurrence of absorption lines appears to be similar for both radio and optically selected quasars. (author)

  1. Electronic structure and optic absorption of phosphorene under strain

    Science.gov (United States)

    Duan, Houjian; Yang, Mou; Wang, Ruiqiang

    2016-07-01

    We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag direction changes the effective mass components along both directions, while the vertical strain only has significant effect on the effective mass in the armchair direction. The band gap is narrowed by compressive in-plane strain and tensile vertical strain. Under certain strain configurations, the gap is closed and the energy band evolves to the semi-Dirac type: the dispersion is linear in the armchair direction and is gapless quadratic in the zigzag direction. The band-edge optic absorption is completely polarized along the armchair direction, and the polarization rate is reduced when the photon energy increases. Strain not only changes the absorption edge (the smallest photon energy for electron transition), but also the absorption polarization.

  2. Transient Intersubband Optical Absorption in Double Quantum Well Structure

    Institute of Scientific and Technical Information of China (English)

    WU Bin-He

    2005-01-01

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

  3. ANALYSIS OF THE ABSORPTION CAPACITY OF STRUCTURAL FUNDS IN ROMANIA

    Directory of Open Access Journals (Sweden)

    BOLDEA BOGDAN ION

    2012-11-01

    Full Text Available In this article, we intend to realize an analysis of the absorption capacity of the Structural Funds in Romania, which is a crucial issue in the context of the regional development and the discretionary fiscal policy. We consider that the Structural Funds are the only free resource that can develop the national economy of Romania and also the roumanian society.

  4. 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 EO...

  5. Dynamic energy absorption characteristics of hollow microlattice structures

    Energy Technology Data Exchange (ETDEWEB)

    Liu, YL; Schaedler, TA; Chen, X

    2014-10-01

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

  6. 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.

  7. Energy absorption characteristics of nano-composite conical structures

    Science.gov (United States)

    Silva, F.; Sachse, S.; Njuguna, J.

    2012-09-01

    The effect of the filler material on the energy absorption capabilities of polyamide 6 composite structures is studied in details in the present paper. The axial dynamic and quasi-static collapse of conical structures was conducted using a high energy drop tower, as well as Instron 5500R electro-mechanical testing machine. The impact event was recorded using a high-speed camera and the fracture surface was investigated using scanning electron microscopy (SEM). The obtained results indicate an important influence of filler material on the energy absorption capabilities of the polymer composites. A significant increase in specific energy absorption (SEA) is observed in polyamide 6 (PA6) reinforced with nano-silica particles (SiO2) and glass-spheres (GS), whereas addition of montmorillonite (MMT) did not change the SEA parameter.

  8. Multiple-scattering calculations of x-ray-absorption spectra

    International Nuclear Information System (INIS)

    A high-order multiple-scattering (MS) approach to the calculation of polarized x-ray-absorption spectra, which includes both x-ray-absorption fine structure and x-ray-absorption near-edge structure, is presented. Efficient calculations in arbitrary systems are carried out by using a curved-wave MS path formalism that ignores negligible paths, and has an energy-dependent self-energy and MS Debye-Waller factors. Embedded-atom background absorption calculations on an absolute energy scale are included. The theory is illustrated for metallic Cu, Cd, and Pt. For these cases the MS expansion is found to converge to within typical experimental accuracy, both to experiment and to full MS theories (e.g., band structure), by using only a few dozen important paths, which are primarily single-scattering, focusing, linear, and triangular

  9. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-23

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-04-01

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

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

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

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

  13. Polarized X-ray absorption spectra and electronic structure of molybdenite (2H-MoS2)

    Science.gov (United States)

    Li, Dien; Bancroft, G. M.; Kasrai, M.; Fleet, M. E.; Feng, X. H.; Tan, K. H.

    1995-03-01

    Polarized S K- and L-edge, Mo L3- and L2-edge x-ray absorption near-edge structure (XANES) of natural molybdenite (2H-MoS2) have been measured with synchrotron radiation. These results are qualitatively interpreted using the energy band model of molybdenite and provide important information on the unoccupied states of molybdenite. The valence band (VB) maximum of molybdenite is characterized by fully occupied Mo 4dz 2, and the conduction band (CB) minimum of molybdenite is characterized by unoccupied Mo 4d states. The unoccupied Mo 4d band is split into two sub-bands, designated as t{2g/-}/t{2g/+}and e{g/-}/e{g/+}sets. Although the relative energy of these two sets are difficult to be evaluated, probably the former has the lower energy than the latter, both two sets have the combination wave functions of the other unoccupied Mo 4d components, rather than the simple 4dx 2 — y2 and 4dxy states. The unoccupied Mo 4d sub-bands contain significant DOS of both S 3 p- and 3 s-like states, indicating strong hybridization with S 3s and 3 p states. In the lower energy sub-band, the DOS of the S pz- and px,y-like states are very similar. However, in the higher energy sub-band, the DOS of the S 3 px,y-like state is lower than that of the S 3pz state. Polarized S K-edge XANES also reveal the features of antibonding S pz- and px,y-like states in molybdenite. The feature assigned to the S 3 pz-like states is stronger and sharper, and shifts to lower energy by about 2 eV relative to that for the S 3 px,y-like states.

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

    Science.gov (United States)

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

    2012-06-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-02-09

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

  16. Model galactic coronae: Ionization structure and absorption-line spectra

    International Nuclear Information System (INIS)

    We describe a general model for a gaseous galactic corona, and demonstrate that it is in harmony with a variety of observational and theoretical constraints. We then compute the ionization equilibria of H, He, C, N, O, Si, and S atoms in the corona and determine the strengths of resonance absorption lines arising therein. To this end, we obtain approximate cross sections for ionization of the heavy-element ions by photons of energy E/sub γ/< or =100 eV.We use our results first to discuss the expected absorption spectrum of our Galaxy's corona. Subsequently, we discuss in detail the relevance of our computed equilibria to the suggestion that galactic coronae produce some redshift systems in quasar absorption spectra. Because our model coronae are not isothermal, the ionization structure existing along various lines of sight through them is not in accord with the concept of ''reasonable ionization equilibrium'': a concept assumed to be valid in most analyses of quasar spectra. However, our calculations indicate that typically one well-established redshift system in each quasar absorption spectrum could arise in the corona of an intervening galaxy. This is the number expected from statistical arguments if quasar redshifts are fully cosmological in origin

  17. In situ Fe K-edge X-ray absorption fine structure of a pyrite electrode in a Li/polyethylene oxide (LiClO{sub 4})/FeS{sub 2} battery environment

    Energy Technology Data Exchange (ETDEWEB)

    Totir, D.; Bae, I.T.; Hu, Y.; Scherson, D.A. [Case Western Reserve Univ., Cleveland, OH (United States). Dept. of Chemistry; Antonio, M.R. [Argonne National Lab., IL (United States). Chemistry Div.

    1996-12-31

    Electronic and structural properties of materials generated by the reduction and subsequent oxidation of pyrite in a lithium-based solid polymer electrolyte have been examined by in situ fluorescence Fe K-edge X-ray absorption fine structure (XAFS) in a FeS{sub 2}/Li battery environment. The XAFS results obtained are consistent with the formation of metallic iron as one of the products of the full (4-electron) discharge, in agreement with information reported in other laboratories. Extended X-ray absorption fine structure (EXAFS) data reveal that a subsequent 2-electron or 4-electron recharge generates a species with a Fe-S bond distance identical to that of pyrite, d(Fe-S) = 2.259 {angstrom}, with no other clearly detectable interactions due to more distant atoms. Based on the similarities between the metrical parameters and other features in the X-ray absorption near edge structure (XANES), the ferrous sites in these species appear to be tetrahedrally coordinated, as in chalcopyrite (CuFeS{sub 2}), for which d(Fe-S) is 2.257 {angstrom}, and, thus, different than in Li{sub 2} FeS{sub 2}, a material that exhibits longer Fe-S distances.

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

    Science.gov (United States)

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

    2014-01-01

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

  19. Partially Absorbed Comptonization Spectrum from the Nearly Edge-on Source X1822-371

    Science.gov (United States)

    Iaria, R.; Di Salvo, T.; Burderi, L.; Robba, N. R.

    2001-08-01

    We report the results of a spectral analysis over the range 0.1-200 keV performed on the dipping source X1822-371 observed by BeppoSAX. We find the best fit to the continuum using a partially covered Comptonization model, representing scattering of soft seed photons by electrons at a temperature of ~4.8 keV, without the presence of any soft blackbody emission. The equivalent hydrogen column obtained for the absorbed component is ~4.5×1022 cm-2, an order of magnitude larger than the Galactic absorption for this source, and the covering fraction is ~71%. Because the inclination angle of X1822-371 to the line of sight is ~85°, this model gives a reasonable scenario for the source: the Comptonized spectrum could come from an extended accretion disk corona (ADC), probably the only region that can be directly observed as a result of the high inclination. The excess matter producing the partial covering could be close to the equatorial plane of the system, above the outer disk, occulting the emission from the inner disk and the inner part of the ADC. An iron emission line is also present at ~6.5 keV with an equivalent width of ~150 eV. We argue that this strong iron line cannot be explained as reflection of the Comptonized spectrum by the accretion disk. It is probably produced in the ADC. An emission line at ~1.9 keV (with an equivalent width of ~54 eV) and an absorption edge at ~8.7 keV (with an optical depth of ~0.1) are also required to fit this spectrum. These features are probably produced by highly ionized iron (Fe XXIV) present in the outer part of the ADC, where the plasma density is ~1011-1012 cm-3 and ionized plasma is present.

  20. X-RAY ABSORPTION ON URANIUM SYSTEMS AT VARIOUS THRESHOLDS

    OpenAIRE

    Kalkowski, G.; Kaindl, G.; Brewer, W.; Krone, W

    1986-01-01

    We have studied the near edge X-ray absorption fine structure of various metallic and non-metallic U compounds at the L3, M3, M4,5, N4,5, and O4,5 thresholds using transmission and total-electron-yield techniques. At the L3 thresholds, a chemical shift of ≈4 eV between trivalent and tetravalent U compounds is observed, which drops to ≈2eV between the latter and hexavalent U systems. This indicates extended 5f character and a 5f count close to two in the high oxidation states. The M4,5 thresho...

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-12-30

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

  3. Partially Absorbed Comptonization Spectrum from the Nearly Edge-on Source X 1822-371

    CERN Document Server

    Iaria, R; Burderi, L; Robba, N R

    2001-01-01

    We report the results of a spectral analysis over the range 0.1-200 keV performed on the dipping source X 1822-371 observed by BeppoSAX. We find the best fit to the continuum using a partially covered Comptonization model, due to scattering off soft seed photons by electrons at a temperature of ~4.8 keV, without the presence of any soft blackbody emission. The equivalent hydrogen column obtained for the absorbed component is ~4.5 10^{22} cm^{-2}, an order of magnitude larger than the Galactic absorption for this source, and the covering fraction is ~71%. Because the inclination angle of X 1822-371 to the line of sight is ~85^\\circ, this model gives a reasonable scenario for the source: the Comptonized spectrum could come from an extended accretion disk corona (ADC), probably the only region that can be directly observed due to the high inclination. The excess of matter producing the partial covering could be close to the equatorial plane of the system, above the outer disk, occulting the emission from the inn...

  4. Energy absorption characteristics of lightweight structural member by stacking conditions

    Science.gov (United States)

    Choi, Juho; Yang, Yongjun; Hwang, Woochae; Pyeon, Seokbeom; Min, Hanki; Yeo, Ingoo; Yang, Inyoung

    2012-04-01

    The recent trend in vehicle design is aimed at improving crash safety and environmental-friendliness. To solve these issues, the needs for lighter vehicle to limit exhaust gas and improve fuel economy has been requested for environmental-friendliness. Automobile design should be made for reduced weight once the safety of vehicle is maintained. In this study, composite structural members were manufactured using carbon fiber reinforced plastic (CFRP) which are representative lightweight structural materials. Carbon fiber has been researched as alternative to metals for lightweight vehicle and better fuel economy. CFRP is an anisotropic material which is the most widely adapted lightweight structural member because of their inherent design flexibility and high specific strength and stiffness. Also, variation of CFRP interface number is important to increase the energy absorption capacity. In this study, one type of circular shaped composite tube was used, combined with reinforcing foam. The stacking condition was selected to investigate the effect of the fiber orientation angle and interface number. The crashworthy behavior of circular composite material tubes subjected to static axial compression under same conditions is reported. The axial static collapse tests were carried out for each section member. The collapse modes and the energy absorption capability of the members were analyzed.

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

    Institute of Scientific and Technical Information of China (English)

    ZhonghuaWu; RobertEBenfield; LinGuo; HuanjunLi; QinglinYang; Didier

    2001-01-01

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

  6. Study on accumulation mechanism of cadmium in rice (oriza sativa L.) by micro-XRF imaging and x-ray absorption fine structure analysis utilizing synchrotron radiation

    International Nuclear Information System (INIS)

    This paper reports on the distribution of Cd and essential elements in the stems of rice plants, 'Nipponbare' and 'Milyang 23', measured by synchrotron radiation micro-XRF imaging. X-ray absorption near edge structure (XANES) analysis was applied to estimate the chemical forms of Cd in the roots, stems and leaves, aiming to reveal the mechanisms of Cd transport in rice. The results show that the Cd concentration of 'Nipponbare' was found to be higher than that of 'Milyang 23' at the root, although there was no significant difference between these two cultivars at the shoot. In addition, the distribution of Cd and the essential elements inside the plant were clearly revealed by micro-XRF imaging. It was found that Cd was also localized to the bundle. The Cd K-edge XANES analysis indicated that Cd was bound to sulfur in the root for both rice plants. Furthermore, the content of Cd combining with S (Cd-S) in the stem of 'Nipponbare' became 1.5 times higher after exposing to Cd for a long time, while only a slight change in the stem of 'Milyang 23' was found. In contrast with the stem, the leaf of 'Nipponbare' contained a lower Cd-S content than that of the control after a long-term exposure, while that of 'Milyang 23' became higher. In conclusion, the difference in the chemical form of Cd at the shoots affected the different accumulation behaviors of Cd between 'Nipponbare' and 'Milyang 23'. (author)

  7. An in situ sample environment reaction cell for spatially resolved x-ray absorption spectroscopy studies of powders and small structured reactors

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Chu; Gustafson, Johan; Merte, Lindsay R.; Evertsson, Jonas [Division of Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund (Sweden); Norén, Katarina; Carlson, Stefan; Svensson, Håkan [MAX IV Laboratory, Lund University, Box 118, SE-221 00 Lund (Sweden); Carlsson, Per-Anders [Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg (Sweden)

    2015-03-15

    An easy-to-use sample environment reaction cell for X-ray based in situ studies of powders and small structured samples, e.g., powder, pellet, and monolith catalysts, is described. The design of the cell allows for flexible use of appropriate X-ray transparent windows, shielding the sample from ambient conditions, such that incident X-ray energies as low as 3 keV can be used. Thus, in situ X-ray absorption spectroscopy (XAS) measurements in either transmission or fluorescence mode are facilitated. Total gas flows up to about 500 ml{sub n}/min can be fed while the sample temperature is accurately controlled (at least) in the range of 25–500 °C. The gas feed is composed by a versatile gas-mixing system and the effluent gas flow composition is monitored with mass spectrometry (MS). These systems are described briefly. Results from simultaneous XAS/MS measurements during oxidation of carbon monoxide over a 4% Pt/Al{sub 2}O{sub 3} powder catalyst are used to illustrate the system performance in terms of transmission XAS. Also, 2.2% Pd/Al{sub 2}O{sub 3} and 2% Ag − Al{sub 2}O{sub 3} powder catalysts have been used to demonstrate X-ray absorption near-edge structure (XANES) spectroscopy in fluorescence mode. Further, a 2% Pt/Al{sub 2}O{sub 3} monolith catalyst was used ex situ for transmission XANES. The reaction cell opens for facile studies of structure-function relationships for model as well as realistic catalysts both in the form of powders, small pellets, and coated or extruded monoliths at near realistic conditions. The applicability of the cell for X-ray diffraction measurements is discussed.

  8. 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.

  9. X-ray absorption spectroscopy of metalloproteins.

    Science.gov (United States)

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

    2014-01-01

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

  10. Experimental and theoretical study of electronic structure of lutetium bi-phthalocyanine

    OpenAIRE

    Bidermane, Ieva; Lüder, Johann; Boudet, S.; Zhang, T.; Ahmadi, S.; Grazioli, C.; Bouvet, M.; Rusz, Jan; Sanyal, Biplab; Eriksson, Olle; Brena, Barbara; Puglia, Carla; Witkowski, N.

    2013-01-01

    Using Near Edge X-Ray Absorption Fine Structure (NEXAFS) Spectroscopy, the thickness dependent formation of Lutetium Phthalocyanine (LuPc2) films on a stepped passivated Si(100)2x1 reconstructed surface was studied. Density functional theory (DFT) calculations were employed to gain detailed insights into the electronic structure. Photoelectron spectroscopy measurements have not revealed any noticeable interaction of LuPc2 with the H-passivated Si surface. The presented study can be considered...

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

    DEFF Research Database (Denmark)

    Zhang, Xiaoyi; Pápai, Mátyás Imre; Møller, Klaus Braagaard;

    2016-01-01

    ,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....

  12. Quasar absorption spectra and the structure of the universe

    International Nuclear Information System (INIS)

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

  13. Quasar absorption spectra and the structure of the universe

    Energy Technology Data Exchange (ETDEWEB)

    Doroshkevich, A.G.

    1984-03-01

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

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

    International Nuclear Information System (INIS)

    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, Kdl. The results indicate that the Schlenk equilibrium is present in these solutions, however, in an extended form. In diethyl ether solution, where MgX2 does not dissociate, no MgX2 complex and thereby no Schlenk equilibrium has been observed. In tetrahydrofuran solution MgI2 has dissociated into mainly MgI+ and I-. This indicates that the concentration of MgI2 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.)

  15. Vanadium K-edge X-ray absorption spectroscopy of bromoperoxidase from Ascophyllum nodosum

    Energy Technology Data Exchange (ETDEWEB)

    Arber, J.M.; de Boer, E.; Garner, C.D.; Hasnain, S.S.; Wever, R. (Univ. of Manchester (England))

    1989-09-19

    Bromoperoxidase from Ascophyllum nodusum was the first vanadium-containing enzyme to be isolated. X-ray absorption spectra have now been collected in order to investigate the coordination of vanadium in the native, native plus bromide, native plus hydrogen peroxide, and dithionite-reduced forms of the enzyme. The edge and X-ray absorption near-edge structures show that, in the four samples studied, it is only on reduction of the native enzyme that the metal site is substantially altered. In addition, these data are consistent with the presence of vanadium(IV) in the reduced enzyme and vanadium(V) in the other samples. Extended X-ray absorption fine structure data confirm that there are structural changes at the metal site on reduction of the native enzyme, notably a lengthening of the average inner-shell distance, and the presence of terminal oxygen together with histidine and oxygen-donating residues.

  16. Crystal and local atomic structure of Co-doped MgFeBO_4 warwickites

    OpenAIRE

    Kazak, N. V.; Platunov, M. S.; Knyazev, Yu. V.; Ivanova, N. B.; Zubavichus, Y. V.; Veligzhanin, A. A.; Vasiliev, A. D.; Bezmaternykh, L. N.; Bayukov, O. A.; Arauzo, A.; Bartolomé, J.; Lamonova, K. V.; Ovchinnikov, S. G.

    2014-01-01

    Single crystalline MgFeBO_4, Mg_0.5Co_0.5FeBO_4 and CoFeBO_4 have been grown by the flux method. The samples have been characterized by X-ray spectral analysis, X-ray diffraction and X-ray absorption spectroscopy. The X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectra have been measured at the Fe andCoK-edges over a wide temperature range (6.5 - 300 K). The composition, the charge state and local environment of both Fe and Co atoms have b...

  17. Absorption spectra of quasars and the structure of the Universe

    International Nuclear Information System (INIS)

    The analysis of the distribution of the distances between the systems of absorption lines in the quasars' spectra and the comparison of this distribution with the distribution of the distances between superclusters in the deep optical surveys are carried out. It is shown that the systems of absorption lines are connected with superclusters of galaxies. The comparison of the absorbing gas parameters with the data for coronae of the Galaxy and of the Magellanic Clouds confirms this connection and permits to revise conclusions of the theory on the properties of superclusters. The problem of unidentified absorption lines in the quasars spectra is discussed

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

    Institute of Scientific and Technical Information of China (English)

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

    2009-01-01

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

  19. Applications of EXAFS to studies of the structure of amorphous and microcrystalline solids

    International Nuclear Information System (INIS)

    The subject is discussed under the headings: introduction; outline of underlying theory (relationship of EXAFS and elastic scattering techniques; limitations of EXAFS); examples of experimental studies (EXAFS studies of metallic glasses; alkali and alkaline earth cations in amorphous oxides; precipitation in Cu-Al alloys; structure of bimetallic clusters in Pt-Ir catalysts); x-ray absorption near-edge spectra (XANES). (U.K.)

  20. Operando X-ray absorption and infrared fuel cell spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Emily A.; Kendrick, Ian; Jia, Qingying; Grice, Corey; Segre, Carlo U.; Smotkin, Eugene S. (NuVant); (IIT); (NEU)

    2011-11-17

    A polymer electrolyte fuel cell enables operando X-ray absorption and infrared spectroscopy of the membrane electrode assembly catalytic layer with flowing fuel and air streams at controlled temperature. Time-dependent X-ray absorption near edge structure spectra of the Pt and Ni edge of Pt based catalysts of an air-breathing cathode show that catalyst restructuring, after a potential step, has time constants from minutes to hours. The infrared Stark tuning plots of CO adsorbed on Pt at 100, 200, 300 and 400 mV vs. hydrogen reference electrode were obtained. The Stark tuning plots of CO adsorbed at 400 mV exhibit a precipitous drop in frequency coincident with the adsorption potential. The turn-down potential decreases relative to the adsorption potential and is approximately constant after 300 mV. These Stark tuning characteristics are attributed to potential dependent adsorption site selection by CO and competitive adsorption processes.

  1. Sulfur K-edge X-ray absorption spectroscopy of petroleum asphaltenes and model compounds

    International Nuclear Information System (INIS)

    The utility of sulfur K-edge X-ray absorption spectroscopy for the determination and quantification of sulfur forms in petroleum asphaltenes has been investigated. Both X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectra were obtained for a selected group of model compounds and for several petroleum asphaltene samples. For the model compounds the sulfur XANES was found to vary widely from compound to compound and to provide a fingerprint for the form of sulfur involved. The use of third derivatives of the spectra enabled discrimination of mixtures of sulfidic and thiophenic model compounds and allowed approximate quantification of the amount of each component in the mixtures and in the asphaltene samples. These results represent the first demonstration that nonvolatile sulfur forms can be distinguished and approximately quantified by direct measurement

  2. X-ray absorption studies of battery materials

    Energy Technology Data Exchange (ETDEWEB)

    McBreen, J.

    1996-10-01

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

  3. Structure and Mass Absorption of Hypothetical Terrestrial Black Holes

    OpenAIRE

    VanDevender, A. P.; VanDevender, J. Pace

    2011-01-01

    The prospect of mini black holes, either primordial or in planned experiments at the Large Hadron Collider, interacting with the earth motivate us to examine how they may be detected and the scope of their impact on the earth. We propose that the more massive of these objects may gravitationally bind matter without significant absorption. Since the wave functions of gravitationally bound atoms orbiting a black hole are analogous to those of electrons around a nucleus, we call such an object t...

  4. 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 nonequi...

  5. Characterizing phosphorus speciation of Chesapeake Bay sediments using chemical extraction, 31P NMR, and X-ray absorption fine structure spectroscopy.

    Science.gov (United States)

    Li, Wei; Joshi, Sunendra R; Hou, Guangjin; Burdige, David J; Sparks, Donald L; Jaisi, Deb P

    2015-01-01

    Nutrient contamination has been one of the lingering issues in the Chesapeake Bay because the bay restoration is complicated by temporally and seasonally variable nutrient sources and complex interaction between imported and regenerated nutrients. Differential reactivity of sedimentary phosphorus (P) pools in response to imposed biogeochemical conditions can record past sediment history and therefore a detailed sediment P speciation may provide information on P cycling particularly the stability of a P pool and the formation of one pool at the expense of another. This study examined sediment P speciation from three sites in the Chesapeake Bay: (i) a North site in the upstream bay, (ii) a middle site in the central bay dominated by seasonally hypoxic bottom water, and (iii) a South site at the bay-ocean boundary using a combination of sequential P extraction (SEDEX) and spectroscopic techniques, including (31)P NMR, P X-ray absorption near edge structure spectroscopy (XANES), and Fe extended X-ray absorption fine structure (EXAFS). Results from sequential P extraction reveal that sediment P is composed predominantly of ferric Fe-bound P and authigenic P, which was further confirmed by solid-state (31)P NMR, XANES, and EXAFS analyses. Additionally, solution (31)P NMR results show that the sediments from the middle site contain high amounts of organic P such as monoesters and diesters, compared to the other two sites, but that these compounds rapidly decrease with sediment depth indicating remineralized P could have precipitated as authigenic P. Fe EXAFS enabled to identify the changes in Fe mineral composition and P sinks in response to imposed redox condition in the middle site sediments. The presence of lepidocrocite, vermiculite, and Fe smectite in the middle site sediments indicates that some ferric Fe minerals can still be present along with pyrite and vivianite, and that ferric Fe-bound P pool can be a major P sink in anoxic sediments. These results provide

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

    CERN Document Server

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

    2014-01-01

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

  7. Electron-Vibration Structure of Absorption Spectra of Resazurine

    Directory of Open Access Journals (Sweden)

    T.N. Sakun

    2011-01-01

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

  8. Radio Structures of Compact Quasars with Broad Absorption Lines

    Science.gov (United States)

    Kunert-Bajraszewska, Magdalena; Gawroński, Marcin P.

    2010-05-01

    Broad absorption lines (BALs), seen in a small fraction of both the radio-quiet and radio-loud quasar populations, are probably caused by the outflow of gas with high velocities and are part of the accretion process. The presence of BALs is due to a geometrical effect and/or it is connected with the quasar evolution. Using the final release of FIRST survey combined with a catalog of BAL QSOs from SDSS/DR3, we have constructed a new sample of compact radio-loud BAL QSOs, which constitutes the majority of radio-loud BAL QSOs. The main goal of this project is to study the origin of BALs by analysis of the BAL QSOs radio morphology, orientation, and jet evolution using the European VLBI Network (EVN) at 1.6 GHz and the Very Long Baseline Array (VLBA) at 5 and 8.4 GHz.

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

    Institute of Scientific and Technical Information of China (English)

    LIU Yong; SHEN Hui; DENG Youjun

    2007-01-01

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

  10. Anomalous absorption of bulk shear sagittal acoustic waves in a layered structure with viscous fluid

    CERN Document Server

    Gramotnev, D K; Nieminen, T A; Gramotnev, Dmitri K.; Mather, Melissa L.; Nieminen, Timo A.

    2003-01-01

    It is demonstrated theoretically that the absorptivity of bulk shear sagittal waves by an ultra-thin layer of viscous fluid between two different elastic media has a strong maximum (in some cases as good as 100%) at an optimal layer thickness. This thickness is usually much smaller than the penetration depths and lengths of transverse and longitudinal waves in the fluid. The angular dependencies of the absorptivity are demonstrated to have significant and unusual structure near critical angles of incidence. The effect of non-Newtonian properties and non-uniformities of the fluid layer on the absorptivity is also investigated. In particular, it is shown that the absorption in a thin layer of viscous fluid is much more sensitive to non-zero relaxation time(s) in the fluid layer than the absorption at an isolated solid-fluid interface.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-12-01

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

  12. Study of UCI4 structure and absorption spectra

    International Nuclear Information System (INIS)

    The two halides ThCl4 and ThBr4, which are isomorphic at room temperature, have a comparable behaviour when the temperature is lowered. The resonance line of the halogen isotope is split into two lines at a temperature of 96 K for ThBr4 and 70 K for ThCl4. These data confirm the observation of a phase transition first detected by Raman Spectroscopy. Though UCl4 is isomorphic with ThCl4 and ThBr4 at room temperature, it behaves differently versus temperature. The experiments performed from 4,2K to room temperature showed there is only one site for the halogen. UCl4 does not present a phase transition. Once some informations have been gathered on the matrices, optical absorption spectra on ThCl4:U4+ and UCl4 monocristals have been recorded in the visible and infrared ranges at 4,2 K and at room temperature. These spectra have many vibronic lines. To give a first interpretation of the pure electronic lines of U4+-ThCl4 and UCl4 studies on U4+-ThBr4 have been used, in particular the zero phonon lines which correspond to a Dsub(2d) symmetry, have been selected in comparison with the work done on ThBr4:U4+. The energy levels in ThCl4:U4+ and UCl4 have been fitted to the electrostatic parameters F0, F2,F4, F6, the spin orbit parameter, the configuration interaction parameters α, β, γ and crystal field parameters B02, B04, B44, B06, B46

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

    Science.gov (United States)

    Saikia, Dip

    2008-04-01

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

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

    Indian Academy of Sciences (India)

    H A Shindy; A I M Koraiem

    2002-04-01

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

  15. 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.

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

    CERN Document Server

    Doutres, Olivier; 10.1121/1.3458845

    2010-01-01

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

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

    Institute of Scientific and Technical Information of China (English)

    YANG Li; XU Shanjia

    2001-01-01

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

  18. [Study on removing the lamp spectrum structure in differential optical absorption spectroscopy].

    Science.gov (United States)

    Qu, Xiao-ying; Li, Yu-jin

    2010-11-01

    Differential optical absorption spectroscopy (DOAS) technique has been used to measure trace gases in the atmosphere by their strongly structured absorption of radiation in the UV and visible spectral range, and nowadays this technique has been widely utilized to measure trace polluted gases in the atmosphere e.g. SO2, NO2, O3, HCHO, etc. However, there exists lamp (xenon lamp or deuteriumlamp) spectrum structure in the measured band (300-700 nm) of the absorption spectra of atmosphere, which badly impacts on precision of retrieving the concentration of trace gases in the atmosphere. People home and abroad generally employ two ways to handle this problem, one is segmenting band retrieving method, another is remedial retrieving method. In the present paper, a new retrieving method to deal with this trouble is introduced. The authors used moving-window average smoothing method to obtain the slow part of the absorption spectra of atmosphere, then achieved the lamp (xenon lamp in the paper) spectrum structure in the measured band of the absorption spectra of atmosphere. The authors analyzed and retrieved the measured spectrum of the atmosphere, and the result is better than the forenamed ways. Chi-square of residuum is 2.995 x 10(-4), and this method was proved to be able to avoid shortcoming of choosing narrowband and disadvantage of discovering the new component of atmosphere in retrieving the concentration of air pollutants and measuring the air pollutants. PMID:21284148

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

    Science.gov (United States)

    Dimakis, Nicholas; Bunker, Grant

    2006-12-01

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

  20. Enhancement of absorptive optical nonlinearity of asymmetrically coupled quantum well structures

    Institute of Scientific and Technical Information of China (English)

    Hu Zhen-Hua; Huang De-Xiu

    2005-01-01

    The third-order nonlinear susceptibility χ(3) of asymmetrically coupled quantum well (ACQW) structure is calculated by employing a V-type three-level model. The efficiency of absorptive optical nonlinearity, which we define as the ratio of the third-order nonlinear susceptibility χ(3) to the linear absorptive coefficient α0, is analysed for different electronic coherence oscillation frequencies. We show that the efficiency is enhanced with the increase of the electroniccoherence oscillation frequency between the two wells but is degenerated as that of a single quantum well when the electronic coherence oscillation frequency is zero. Compared with single quantum well, the ACQW designed has the property of nonlinear absorption and dispersion depending strongly on the external electric field along the growth direction. We predict that ACQW structures can provide both high efficiency limiters and controllable optical Kerr switch in future communication systems.

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

    Science.gov (United States)

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

    2014-01-01

    Absorption spectra, particulate pigments, and hydrochemical constituents were measured in the western Bay of Bengal (BoB) during July-August 2010 when influence of river discharge is at peak. Chromophoric dissolved organic matter (CDOM) absorption coefficient (aCDOM(440)) displayed a significant inverse linear relationship with salinity in the surface waters implying conservative mixing of marine and terrestrial end members. The northern part of the study area is influenced by discharge from the river Ganga and a dominant terrestrial CDOM signal is seen. The southern part receives discharge from peninsular rivers with corresponding signals of higher CDOM than the linear model would indicate and higher UV-specific absorption coefficient (SUVA) indicating more aged and humified DOM. Lower contribution of CDOM to total non-water absorption and higher phytoplankton biomass (chlorophyll a absorption coefficient, aph(440)) but lower chlorophyll a specific phytoplankton absorption coefficient (a{ph/*}(440)) characterize the northern part, compared to the southern part. Chlorophyll b had a distinct linear relationship with chlorophyll a in the latter. The size index (SI) indicated dominance of microphytoplankton in the northern and nano and picophytoplankton in the southern parts. Chlorophyll a is significantly related to a{ph/*}(440) by an inverse power model in the northern part but by an inverse linear model in the southern part. Our study suggests that knowledge of the phytoplankton community structure is essential to improve chlorophyll a algorithm in the coastal Bay of Bengal.

  2. Generalized Ramsauer-Townsend effect in extended x-ray-absorption fine structure

    International Nuclear Information System (INIS)

    Theoretical backscattering amplitude and phase functions, B(k) and phi(k), used in extended x-ray-absorption fine structure (EXAFS) studies show strong features in their k dependence which can be identified as a ''generalized Ramsauer-Townsend effect.'' This effect is studied in detail for elements with atomic number 78≤Z≤90

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

    CERN Document Server

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

    2016-01-01

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

  4. 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.

  5. Structural and electrical properties of In-implanted Ge

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-10-28

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

  6. 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.

  7. 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.

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

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

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

  9. Atomic structure of Mn-rich nanocolumns probed by x-ray absorption spectroscopy

    Science.gov (United States)

    Rovezzi, M.; Devillers, T.; Arras, E.; d'Acapito, F.; Barski, A.; Jamet, M.; Pochet, P.

    2008-06-01

    In this letter, we have used the extended x-ray-absorption fine-structure (EXAFS) technique to investigate the structure of Mn-rich self-organized nanocolumns grown by low temperature molecular beam epitaxy. The EXAFS analysis has shown that Mn-rich nanocolumns exhibit a complex local structure that cannot be described by a simple substitutional model. Additional interatomic distances had to be considered in the EXAFS model which are in excellent agreement with the structure of a Ge-3Mn building block tetrahedron of Ge3Mn5.

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

    CERN Document Server

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

    2014-01-01

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

  11. Theory of x-ray absorption: a Bethe-Salpeter approach

    Science.gov (United States)

    Shirley, Eric L.

    2002-03-01

    First-principles calculations of x-ray absorption spectra of solids is a well-established field. The best known and most used treatments are probably those based on real-space multiple-scattering theory. Such Green's Function approaches are particular useful for incorporating electron damping effects (self-energy effects) that broaden spectral features at high electron kinetic energy. Near-edge structure can also be treated, and it can also be treated in super-cell calculations. In this talk, I will present results obtained using an alternative, reciprocal-space approach based on solving the Bethe-Salpeter equation, which is related to the Bethe-Salpeter method used to treat valence excitation signatures in optical absorption spectra. This amounts to solving the coupling equations of motion for the electron-core hole pair that is produced by x-ray absorption. Mutual localization of the electron and core hole in real space is realized by permitting the electron to exist as a wave-packet of Bloch states peaked near the core hole, governed by the excitation process and ensuing electron core-hole attraction. Because this approach permits state-of-the-art electron band structure calculations to be used to evaluate the electron wave function, this approach is particularly well suited for detailed near-edge structure. In presenting the approach and results obtained, particular attention is focused on (1) the role of the electron-hole interaction, (2) the need to deal with core-hole screening accurately, (3) the evaluation of accurate transition matrix elements between core states and Bloch states, and (4) computational-time scaling issues. This work has been done in collaboration with J.A. Soininen, J.J. Rehr, E.K. Chang, and others. This work was supported in part by the U.S. Deparment of Energy (DOE) Grant DE-FG03-97ER45623 and facilitated by the DOE Computational Materials Science Network (CMSN).

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

    Science.gov (United States)

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

    2015-12-01

    We present an analysis of 23 absorption systems along the lines of sight towards 18 quasars in the redshift range of 0.4 ≤ zabs ≤ 2.3 observed on the Very Large Telescope (VLT) using the Ultraviolet and Visual Echelle Spectrograph (UVES). Considering both statistical and systematic error contributions we find a robust estimate of the weighted mean deviation of the fine-structure constant from its current, laboratory value of Δα/α = (0.22 ± 0.23) × 10-5, consistent with the dipole variation reported in Webb et al. and King et al. This paper also examines modelling methodologies and systematic effects. In particular, we focus on the consequences of fitting quasar absorption systems with too few absorbing components and of selectively fitting only the stronger components in an absorption complex. We show that using insufficient continuum regions around an absorption complex causes a significant increase in the scatter of a sample of Δα/α measurements, thus unnecessarily reducing the overall precision. We further show that fitting absorption systems with too few velocity components also results in a significant increase in the scatter of Δα/α measurements, and in addition causes Δα/α error estimates to be systematically underestimated. These results thus identify some of the potential pitfalls in analysis techniques and provide a guide for future analyses.

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

    Science.gov (United States)

    Corrales, Lia

    2016-06-01

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

  14. 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

    Although the literature provides ample evidence that the global transfer and local implementation of knowledge represents a key advantage for multinational corporations (MNCs), we lack comparable understanding as to whether knowledge-creating MNC parents can actively expand the absorptive capacity...... 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....

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

    Science.gov (United States)

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

    2016-05-01

    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.

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

    Institute of Scientific and Technical Information of China (English)

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

    2013-01-01

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

  17. Local structure analysis of magnetic transparent conducting films by x-ray spectroscopy

    International Nuclear Information System (INIS)

    We prepared Mn-doped indium-tin oxide (ITO) films on glass substrates by radio-frequency magnetron sputtering and investigated local structures surrounding Mn ions in the films by x-ray absorption spectroscopy. The Fourier transform of the extended x-ray absorption fine structure (EXAFS) spectrum indicated that the Mn ions preferably substitute the In ions at the b sites of the In2O3 lattice. According to the threshold energy obtained from the inflection point of the edge in the x-ray absorption near edge structure (XANES) spectrum, the valence of the Mn ions was evaluated to range from  +2 to  +3. These x-ray absorption spectroscopic data are useful for revealing the origin of the magnetism of the Mn-doped ITO films. (paper)

  18. Interstellar X-Ray Absorption Spectroscopy of the Crab Pulsar with the LETGS

    Science.gov (United States)

    Paerels, Frits; Weisskopf, Martin C.; Tennant, Allyn F.; ODell, Stephen L.; Swartz, Douglas A.; Kahn, Steven M.; Behar, Ehud; Becker, Werner; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    We study the interstellar X-ray absorption along the line of sight to the Crab Pulsar. The Crab was observed with the Low Energy Transmission Grating Spectrometer on the Chandra X-ray Observatory, and the pulsar, a point source, produces a full resolution spectrum. The continuum spectrum appears smooth, and we compare its parameters with other measurements of the pulsar spectrum. The spectrum clearly shows absorption edges due to interstellar Ne, Fe, and O. The O edge shows spectral structure that is probably due to O bound in molecules or dust. We search for near-edge structure (EXAFS) in the O absorption spectrum. The Fe L absorption spectrum is largely due to a set of unresolved discrete n=2-3 transitions in neutral or near-neutral Fe, and we analyze it using a new set of dedicated atomic structure calculations, which provide absolute cross sections. In addition to being interesting in its own right, the ISM absorption needs to be understood in quantitative detail in order to derive spectroscopic constraints on possible soft thermal radiation from the pulsar.

  19. 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.

  20. Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

    Science.gov (United States)

    Coriani, Sonia; Koch, Henrik

    2015-11-01

    We present a simple scheme to compute X-ray absorption spectra (e.g., near-edge absorption fine structure) and core ionisation energies within coupled cluster linear response theory. The approach exploits the so-called core-valence separation to effectively reduce the excitation space to processes involving at least one core orbital, and it can be easily implemented within any pre-existing coupled cluster code for low energy states. We further develop a perturbation correction that incorporates the effect of the excluded part of the excitation space. The correction is shown to be highly accurate. Test results are presented for a set of molecular systems for which well converged results in full space could be generated at the coupled cluster singles and doubles level of theory only, but the scheme is straightforwardly generalizable to all members of the coupled cluster hierarchy of approximations, including CC3.

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

    Science.gov (United States)

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

    2014-03-01

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

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

    Science.gov (United States)

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

    2007-10-01

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

  3. X-ray absorption for the study of warm dense matter

    Energy Technology Data Exchange (ETDEWEB)

    Levy, A; Dorchies, F; Harmand, M; Fourment, C; Hulin, S; Peyrusse, O; Santos, J J [Universite de Bordeaux - CNRS - CEA, CELIA, Talence, F-33405 France (France); Antici, P; Audebert, P; Fuchs, J; Lancia, L; Mancic, A; Nakatsutsumi, M [LULI, Ecole Polytechnique, 91128 Palaiseau Cedex (France); Mazevet, S; Recoules, V; Renaudin, P [CEA-DIF, 91680 Bruyeres-le-Chatel (France); Fourmaux, S [INRS-Energie et Materiaux, 1650 bd. L Boulet, J3X1S2 Varennes, Quebec (Canada)

    2009-12-15

    A time-resolved ultrafast x-ray spectrometer is developed in order to extract the x-ray absorption near-edge spectroscopy (XANES) structure of an Al sample in the warm dense matter regime. In this context, an intense, broadband, short (ps) x-ray source based on the M-band emission from high-Z plasmas is optimized to maximize the photon flux around the Al K-edge. An experiment is reported, devoted to probe a solid Al foil isochorically heated by laser-produced protons up to 3 eV. The experimental x-ray spectra lead to an estimation of the electron temperature with an accuracy of 15%. In good agreement with two different theoretical approaches, the observed progressive smoothing of the XANES structures is clearly related to a significant loss of ion-ion correlation.

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

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

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

  5. Forest of absorption lines in quasar spectra and the structure of the Universe

    International Nuclear Information System (INIS)

    The problem of the ''forest'' at absorption lines in the spectra of quasars is discussed in the frame of the A-theory of formation and evolution of the structure of the Universe. It is assumed that the hidden mass is connected with neutrino like particles (possibly instable) with a rest mass of the order of 60-100 eV. An observational test for the hypothesis proposed is discussed

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

    Science.gov (United States)

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

    2016-10-01

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

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

    CERN Document Server

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

    2015-01-01

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

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

    CERN Document Server

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

    2001-01-01

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

  9. Atomic calculations and search for variation of the fine-structure constant in quasar absorption spectra

    Science.gov (United States)

    Dzuba, V. A.; Flambaum, V. V.

    A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.

  10. Atomic calculations and search for variation of the fine structure constant in quasar absorption spectra

    CERN Document Server

    Dzuba, V A

    2008-01-01

    A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.

  11. 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.

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

    Directory of Open Access Journals (Sweden)

    Hongyan Xu

    2015-01-01

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

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

    CERN Document Server

    Schulz, Norbert S; Canizares, Claude R

    2016-01-01

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

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

    Science.gov (United States)

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

    2016-03-01

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

  15. Novel TRIP-steel/Mg-PSZ composite-open cell foam structures for energy absorption

    Energy Technology Data Exchange (ETDEWEB)

    Aneziris, Christos G.; Berek, Harry; Hasterok, Manuel [Institute of Ceramic, Glass and Construction Materials, Technische Universitaet Bergakademie Freiberg (Germany); Biermann, Horst; Wolf, Stefan; Krueger, Lutz [Institute of Materials Engineering, Technische Universitaet Bergakademie Freiberg (Germany)

    2010-03-15

    Porous materials have received extensive attention for energy absorption in the last years. In terms of this study austenitic TRIP-steel/Mg-PSZ composite-open cell foam structures are formed based on replicas using open-celled polyurethane foam as a skeleton with and without a supporting dense face (jacket) coating. Their compression strength as well as their specific energy absorption SEA has been registered as a function of the compressive strain. The zirconia addition has reinforced the composite material with the face coating up to a compressive strain of 50%. The stress-induced martensitic transformation of partially stabilized zirconia phases has been investigated as a function of the compressive strain by EBSD. The zirconia phase transformation is triggered already at low compressive strains below 2%. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  16. X-ray absorption studies of gamma irradiated Nd doped phosphate glass

    International Nuclear Information System (INIS)

    This paper presents the X-ray absorption near edge structure (XANES) studies of Nd doped phosphate glasses before and after gamma irradiation. The intensity and location of LIII edge white line peak of Nd changes depending on its concentration as well as on the ratio of O/Nd in the glass matrix. The decrease in the peak intensity of white line after gamma irradiation indicates towards reduction of Nd3+ to Nd2+ in the glass matrix, which increases with an increase in the doses of gamma irradiation. Similarity in the XANES spectra of Nd doped phosphate glasses and Nd2O3 suggests that coordination geometry around Nd3+ in glass samples may be identical to that of Nd2O3

  17. X-ray absorption studies of gamma irradiated Nd doped phosphate glass

    Energy Technology Data Exchange (ETDEWEB)

    Rai, V. N., E-mail: vnrai@rrcat.gov.in [Indus Synchrotron Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore-452013 (India); Rajput, Parasmani; Jha, S. N.; Bhattacharyya, D. [Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2015-06-24

    This paper presents the X-ray absorption near edge structure (XANES) studies of Nd doped phosphate glasses before and after gamma irradiation. The intensity and location of L{sub III} edge white line peak of Nd changes depending on its concentration as well as on the ratio of O/Nd in the glass matrix. The decrease in the peak intensity of white line after gamma irradiation indicates towards reduction of Nd{sup 3+} to Nd{sup 2+} in the glass matrix, which increases with an increase in the doses of gamma irradiation. Similarity in the XANES spectra of Nd doped phosphate glasses and Nd{sub 2}O{sub 3} suggests that coordination geometry around Nd{sup 3+} in glass samples may be identical to that of Nd{sub 2}O{sub 3}.

  18. Auto-oligomerization and hydration of pyrrole revealed by x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-05-29

    Near edge x-ray absorption fine structure (NEXAFS) spectra have been measured at the carbon and nitrogen K-edges of the prototypical aromatic molecule, pyrrole, both in the gas phase and when solvated in water, and compared with spectra simulated using a combination of classical molecular dynamics and first principles density functional theory in the excited state core hole approximation. The excellent agreement enabled detailed assignments. Pyrrole is highly reactive, particularly in water, and reaction products formed by the auto-oligomerization of pyrrole are identified. The solvated spectra have been measured at two different temperatures, indicating that the final states remain largely unaffected by both hydration and temperature. This is somewhat unexpected, since the nitrogen in pyrrole can donate a hydrogen bond to water.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-03-24

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

  20. 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.

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

    Directory of Open Access Journals (Sweden)

    Mária Csete

    2015-02-01

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

  2. Further evidence for a variable fine-structure constant from Keck/HIRES QSO absorption spectra

    CERN Document Server

    Murphy, M T; Flambaum, V V

    2003-01-01

    [Abridged] We previously presented evidence for a varying fine-structure constant, alpha, in two independent samples of Keck/HIRES QSO spectra. Here we present a detailed many-multiplet analysis of a third Keck/HIRES sample containing 78 absorption systems. We also re-analyse the previous samples, providing a total of 128 absorption systems over the redshift range 0.2absorption clouds. Assuming that da/a=0 at z_abs=0, the da...

  3. Local structure of NiAl compounds investigated by extended X-ray absorption fine-structure spectroscopy.

    Science.gov (United States)

    Tian, J S; Han, G M; Wei, H; Jin, T; Dargusch, M S

    2012-07-01

    The local structures of pure NiAl and Ti-, Co-doped NiAl compounds have been obtained utilizing extended X-ray absorption fine-structure (EXAFS) spectroscopy. The results provide experimental evidence that Ni antisite defects exist in the Ni-rich NiAl compounds. The site preference of Ti and Co has been confirmed. Ti occupies the Al sublattice, while Co occupies the Ni sublattice. The structure parameters obtained by EXAFS were consistent with the X-ray diffraction results. Owing to the precipitation of α-Cr, the local structure of NiAl-Cr has not been obtained, making the site preference of Cr unclear. PMID:22713881

  4. Exergy and Structural Analysis of an Absorption Cooling Cycle and the Effect of Efficiency Parameters

    Directory of Open Access Journals (Sweden)

    Miquel Nogués

    2005-12-01

    Full Text Available

    Absorption cycles are an alternative to compression cycles in cooling and refrigeration applications. Our analysis of an absorption cycle is based on the exergy and the structural analysis. Once the exergy analysis has been achieved, the coefficients of structural bonds (CSBs of the main heat and mass exchangers can be determined by a structural analysis. The CSBs show how the modification of the irreversibility of one component, by means of a variation of its efficiency, affects the whole cycle. It will be wise to put much of the design effort in improving the efficiency of a component, knowing that a slight decrease of the irreversibility of that component, thanks to a higher efficiency, results in an important improvement in the total irreversibility of the cycle. This methodology is applied to a single effect ammonia-water absorption cooling cycle. We also study how the selection of efficiency parameters affects the results comparing CSBs of heat exchangers obtained from the minimum temperature differences or the UA-values.

    Results show that the UA is a more suitable parameter than the minimum temperature difference. Concerning the CSB values, we obtain very high values for the refrigerant heat exchanger. Values above one are also observed for the absorber, condenser and generator.

    Lower values are found for the generator and the solution heat exchanger. A more detailed analysis should investigate the dependence of the CSB values on the range of efficiencies. As a further step, these results could be used in the thermoeconomic analysis and economical optimization.

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

    International Nuclear Information System (INIS)

    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 MoO3 in propene and in propene and oxygen

  6. Oscillations of light absorption in 2D macroporous silicon structures with surface nanocoatings

    Energy Technology Data Exchange (ETDEWEB)

    Karachevtseva, L., E-mail: lakar@isp.kiev.ua [V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine, 41 Nauki Pr., 03028 Kyiv (Ukraine); Kuchmii, S. [L.V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine, 31 Nauki Pr., 03028 Kyiv (Ukraine); Lytvynenko, O.; Sizov, F.; Stronska, O. [V. Lashkaryov Institute of Semiconductor Physics, National Academy of Sciences of Ukraine, 41 Nauki Pr., 03028 Kyiv (Ukraine); Stroyuk, A. [L.V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine, 31 Nauki Pr., 03028 Kyiv (Ukraine)

    2011-02-01

    We investigated the near-IR light absorption oscillations in 2D macroporous silicon structures with microporous silicon layers and CdTe, ZnO surface nanocrystals. The electro-optical effect was taken into account within the strong electric field approximation. Well-separated oscillations were observed in the spectral ranges of the surface bonds of macroporous silicon structures with surface nanocrystals. The model of the resonant electron scattering on impurity states in electric field of heterojunction 'silicon-nanocoating' on macropore surface as well as realization of Wannier-Stark effect on the randomly distributed surface bonds were considered. The Wannier-Stark ladders are not broken by impurities because of the longer scattering lifetime as compared with the period of electron oscillations in an external electric field, in all spectral regions considered for macroporous silicon structures with CdTe and ZnO surface nanocrystals.

  7. Oscillations of light absorption in 2D macroporous silicon structures with surface nanocoatings

    International Nuclear Information System (INIS)

    We investigated the near-IR light absorption oscillations in 2D macroporous silicon structures with microporous silicon layers and CdTe, ZnO surface nanocrystals. The electro-optical effect was taken into account within the strong electric field approximation. Well-separated oscillations were observed in the spectral ranges of the surface bonds of macroporous silicon structures with surface nanocrystals. The model of the resonant electron scattering on impurity states in electric field of heterojunction 'silicon-nanocoating' on macropore surface as well as realization of Wannier-Stark effect on the randomly distributed surface bonds were considered. The Wannier-Stark ladders are not broken by impurities because of the longer scattering lifetime as compared with the period of electron oscillations in an external electric field, in all spectral regions considered for macroporous silicon structures with CdTe and ZnO surface nanocrystals.

  8. Oscillations of light absorption in 2D macroporous silicon structures with surface nanocoatings

    Science.gov (United States)

    Karachevtseva, L.; Kuchmii, S.; Lytvynenko, O.; Sizov, F.; Stronska, O.; Stroyuk, A.

    2011-02-01

    We investigated the near-IR light absorption oscillations in 2D macroporous silicon structures with microporous silicon layers and CdTe, ZnO surface nanocrystals. The electro-optical effect was taken into account within the strong electric field approximation. Well-separated oscillations were observed in the spectral ranges of the surface bonds of macroporous silicon structures with surface nanocrystals. The model of the resonant electron scattering on impurity states in electric field of heterojunction “silicon-nanocoating” on macropore surface as well as realization of Wannier-Stark effect on the randomly distributed surface bonds were considered. The Wannier-Stark ladders are not broken by impurities because of the longer scattering lifetime as compared with the period of electron oscillations in an external electric field, in all spectral regions considered for macroporous silicon structures with CdTe and ZnO surface nanocrystals.

  9. Effect of Ti–Zn substitution on structural, magnetic and microwave absorption characteristics of strontium hexaferrite

    Energy Technology Data Exchange (ETDEWEB)

    Baniasadi, Aminreza, E-mail: aminreza.baniasadi@yahoo.com [Department of Materials Science and Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Ghasemi, Ali [Materials Engineering Department, Malek Ashtar University of Technology, Shahin Shahr (Iran, Islamic Republic of); Nemati, Ali; Azami Ghadikolaei, Milad [Department of Materials Science and Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Paimozd, Ebrahim [Materials Engineering Department, Malek Ashtar University of Technology, Shahin Shahr (Iran, Islamic Republic of)

    2014-01-15

    Highlights: • M{sub s}, as well as H{sub c}, decreased with substitution of Ti–Zn ions in place of ferric. • Microwave absorption properties improved with increasing dopant content. • A composite with x = 2.5 has shown a minimum RL of −36.13 dB at 13.43 GHz. • A composite with x = 2.5 exhibited the widest bandwidth relative to other composites. -- Abstract: SrFe{sub 12−x}Ti{sub x/2}Zn{sub x/2}O{sub 19} (x = 0–2.5) powders were synthesized by use of chlorides through co-precipitation method. The obtained powders were then milled by high energy ball mill to crash hard agglomerates and achieve nanoparticles. In order to evaluate microwave absorption versus frequency, composites including ferrite, as a filler, and matrix of polyvinylchloride (PVC) with weight ratio of 70% ferrite were prepared. X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FE-SEM), vibrating sample magnetometer (VSM) and vector network analyzer (VNA) were employed to study the structural, magnetic and microwave absorption properties of samples. The XRD patterns showed that the hexagonal single phase were obtained only if x ⩽ 2. FE-SEM micrographs indicated that the particle sizes were almost less than 40 nm. With increasing amount of dopant from x = 0 to x = 2.5, the saturation magnetization and coercivity decreased from 56 emu/g and 1350 Oe to 16 emu/g and 88 Oe, respectively. The maximum loss of electromagnetic waves was −36.13 dB obtained by ferrite with maximum amount of substitution. The obtained results indicated that the proposed composites can be introduced as electromagnetic wave absorption materials.

  10. Effect of Ti–Zn substitution on structural, magnetic and microwave absorption characteristics of strontium hexaferrite

    International Nuclear Information System (INIS)

    Highlights: • Ms, as well as Hc, decreased with substitution of Ti–Zn ions in place of ferric. • Microwave absorption properties improved with increasing dopant content. • A composite with x = 2.5 has shown a minimum RL of −36.13 dB at 13.43 GHz. • A composite with x = 2.5 exhibited the widest bandwidth relative to other composites. -- Abstract: SrFe12−xTix/2Znx/2O19 (x = 0–2.5) powders were synthesized by use of chlorides through co-precipitation method. The obtained powders were then milled by high energy ball mill to crash hard agglomerates and achieve nanoparticles. In order to evaluate microwave absorption versus frequency, composites including ferrite, as a filler, and matrix of polyvinylchloride (PVC) with weight ratio of 70% ferrite were prepared. X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FE-SEM), vibrating sample magnetometer (VSM) and vector network analyzer (VNA) were employed to study the structural, magnetic and microwave absorption properties of samples. The XRD patterns showed that the hexagonal single phase were obtained only if x ⩽ 2. FE-SEM micrographs indicated that the particle sizes were almost less than 40 nm. With increasing amount of dopant from x = 0 to x = 2.5, the saturation magnetization and coercivity decreased from 56 emu/g and 1350 Oe to 16 emu/g and 88 Oe, respectively. The maximum loss of electromagnetic waves was −36.13 dB obtained by ferrite with maximum amount of substitution. The obtained results indicated that the proposed composites can be introduced as electromagnetic wave absorption materials

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

    OpenAIRE

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

    2015-01-01

    We present an analysis of 23 absorption systems along the lines of sight towards 18 quasars in the redshift range of $0.4 \\leq z_{abs} \\leq 2.3$ observed on the Very Large Telescope (VLT) using the Ultraviolet and Visual Echelle Spectrograph (UVES). Considering both statistical and systematic error contributions we find a robust estimate of the weighted mean deviation of the fine-structure constant from its current, laboratory value of $\\Delta\\alpha/\\alpha=\\left(0.22\\pm0.23\\right)\\times10^{-5...

  12. Probing the Inner Structure of Polar Broad Absorption-Line Quasars

    Science.gov (United States)

    Ghosh, Kajal

    2008-10-01

    We have discovered a sample of polar broad absorption-line quasars (BALQSOs). We know their inclination angles with reasonable certainty. Thus, these are the ideal objects to probe their inner structure through the X-ray studies. However, to date, we do not have a reasonably good signal-to-noise ratio X-ray spectrum of any of these objects. Here, we propose deep XMM-Newton observations of four polar BALQSOs to study the physical processes responsible for the X-ray emission, distribution of BAL clouds, wind driven mechanism, jet entrainment, etc. Finally, all these results will be used to constrain our time-dependent hydrodynamical simulations.

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

  14. 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

    the N atoms remaining in the solid state after H2-reduction are trapped by Cr atoms. Quantitative interpretation in terms of the local distortions around Cr atoms and their N coordination number reveals that no Cr–N clusters or CrN platelets are present.......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...

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

    Institute of Scientific and Technical Information of China (English)

    吴金辉; 高锦岳

    2002-01-01

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

  16. Optical Absorption, Stability and Structure of NpO2+ Complexeswith Dicarboxylic Acids

    Energy Technology Data Exchange (ETDEWEB)

    Guoxin Tian; Linfeng Rao

    2006-01-04

    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.

  17. 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

    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...

  18. First principle studies on the electronic structures and absorption spectra in KMgF{sub 3} crystal with fluorine vacancy

    Energy Technology Data Exchange (ETDEWEB)

    Cheng Fang [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Liu Tingyu, E-mail: liutyyxj@163.co [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Zhang Qiren; Qiao Hailin; Zhou Xiuwen [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China)

    2010-08-01

    The experiments indicate that the perfect KMgF{sub 3} crystal has no absorption in the visible range, however the electron irradiation induces a complex absorption spectrum. The absorption spectra can be decomposed by five Gaussian bands peaking at 2.5 eV (488 nm), 3.4 eV (359 nm), 4.2 eV (295 nm), 4.6 eV (270 nm) and 5.2 eV (239 nm), respectively. The purpose of this paper is to seek the origins of the absorption bands. The electronic structures and absorption spectra either for the perfect KMgF{sub 3} or for KMgF{sub 3}: V{sub F}{sup +} with electrical neutrality have been studied by using density functional theory code CASTEP with the lattice structure optimized. The calculation results predicate that KMgF{sub 3}: V{sub F}{sup +} also exhibits five absorption bands caused by the existence of the fluorine ion vacancy V{sub F}{sup +} and the five absorption bands well coincide with the experimental results. It is believable that the five absorption bands are related to V{sub F}{sup +} in KMgF{sub 3} crystal produced by the electron irradiation.

  19. First principle studies on the electronic structures and absorption spectra in KMgF 3 crystal with fluorine vacancy

    Science.gov (United States)

    Cheng, Fang; Liu, Tingyu; Zhang, Qiren; Qiao, Hailin; Zhou, Xiuwen

    2010-08-01

    The experiments indicate that the perfect KMgF 3 crystal has no absorption in the visible range, however the electron irradiation induces a complex absorption spectrum. The absorption spectra can be decomposed by five Gaussian bands peaking at 2.5 eV (488 nm), 3.4 eV (359 nm), 4.2 eV (295 nm), 4.6 eV (270 nm) and 5.2 eV (239 nm), respectively. The purpose of this paper is to seek the origins of the absorption bands. The electronic structures and absorption spectra either for the perfect KMgF 3 or for KMgF 3: VF+ with electrical neutrality have been studied by using density functional theory code CASTEP with the lattice structure optimized. The calculation results predicate that KMgF 3: VF+ also exhibits five absorption bands caused by the existence of the fluorine ion vacancy VF+ and the five absorption bands well coincide with the experimental results. It is believable that the five absorption bands are related to VF+ in KMgF 3 crystal produced by the electron irradiation.

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

    NARCIS (Netherlands)

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

    1997-01-01

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

  1. Constraining the Variation of the Fine-structure Constant with Observations of Narrow Quasar Absorption Lines

    Science.gov (United States)

    Songaila, A.; Cowie, L. L.

    2014-10-01

    The unequivocal demonstration of temporal or spatial variability in a fundamental constant of nature would be of enormous significance. Recent attempts to measure the variability of the fine-structure constant α over cosmological time, using high-resolution spectra of high-redshift quasars observed with 10 m class telescopes, have produced conflicting results. We use the many multiplet (MM) method with Mg II and Fe II lines on very high signal-to-noise, high-resolution (R = 72, 000) Keck HIRES spectra of eight narrow quasar absorption systems. We consider both systematic uncertainties in spectrograph wavelength calibration and also velocity offsets introduced by complex velocity structure in even apparently simple and weak narrow lines and analyze their effect on claimed variations in α. We find no significant change in α, Δα/α = (0.43 ± 0.34) × 10-5, in the redshift range z = 0.7-1.5, where this includes both statistical and systematic errors. We also show that the scatter in measurements of Δα/α arising from absorption line structure can be considerably larger than assigned statistical errors even for apparently simple and narrow absorption systems. We find a null result of Δα/α = (- 0.59 ± 0.55) × 10-5 in a system at z = 1.7382 using lines of Cr II, Zn II, and Mn II, whereas using Cr II and Zn II lines in a system at z = 1.6614 we find a systematic velocity trend that, if interpreted as a shift in α, would correspond to Δα/α = (1.88 ± 0.47) × 10-5, where both results include both statistical and systematic errors. This latter result is almost certainly caused by varying ionic abundances in subcomponents of the line: using Mn II, Ni II, and Cr II in the analysis changes the result to Δα/α = (- 0.47 ± 0.53) × 10-5. Combining the Mg II and Fe II results with estimates based on Mn II, Ni II, and Cr II gives Δα/α = (- 0.01 ± 0.26) × 10-5. We conclude that spectroscopic measurements of quasar absorption lines are not yet capable of

  2. Constraining the variation of the fine-structure constant with observations of narrow quasar absorption lines

    Energy Technology Data Exchange (ETDEWEB)

    Songaila, A.; Cowie, L. L., E-mail: acowie@ifa.hawaii.edu [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States)

    2014-10-01

    The unequivocal demonstration of temporal or spatial variability in a fundamental constant of nature would be of enormous significance. Recent attempts to measure the variability of the fine-structure constant α over cosmological time, using high-resolution spectra of high-redshift quasars observed with 10 m class telescopes, have produced conflicting results. We use the many multiplet (MM) method with Mg II and Fe II lines on very high signal-to-noise, high-resolution (R = 72, 000) Keck HIRES spectra of eight narrow quasar absorption systems. We consider both systematic uncertainties in spectrograph wavelength calibration and also velocity offsets introduced by complex velocity structure in even apparently simple and weak narrow lines and analyze their effect on claimed variations in α. We find no significant change in α, Δα/α = (0.43 ± 0.34) × 10{sup –5}, in the redshift range z = 0.7-1.5, where this includes both statistical and systematic errors. We also show that the scatter in measurements of Δα/α arising from absorption line structure can be considerably larger than assigned statistical errors even for apparently simple and narrow absorption systems. We find a null result of Δα/α = (– 0.59 ± 0.55) × 10{sup –5} in a system at z = 1.7382 using lines of Cr II, Zn II, and Mn II, whereas using Cr II and Zn II lines in a system at z = 1.6614 we find a systematic velocity trend that, if interpreted as a shift in α, would correspond to Δα/α = (1.88 ± 0.47) × 10{sup –5}, where both results include both statistical and systematic errors. This latter result is almost certainly caused by varying ionic abundances in subcomponents of the line: using Mn II, Ni II, and Cr II in the analysis changes the result to Δα/α = (– 0.47 ± 0.53) × 10{sup –5}. Combining the Mg II and Fe II results with estimates based on Mn II, Ni II, and Cr II gives Δα/α = (– 0.01 ± 0.26) × 10{sup –5}. We conclude that spectroscopic measurements of

  3. Constraining the variation of the fine-structure constant with observations of narrow quasar absorption lines

    International Nuclear Information System (INIS)

    The unequivocal demonstration of temporal or spatial variability in a fundamental constant of nature would be of enormous significance. Recent attempts to measure the variability of the fine-structure constant α over cosmological time, using high-resolution spectra of high-redshift quasars observed with 10 m class telescopes, have produced conflicting results. We use the many multiplet (MM) method with Mg II and Fe II lines on very high signal-to-noise, high-resolution (R = 72, 000) Keck HIRES spectra of eight narrow quasar absorption systems. We consider both systematic uncertainties in spectrograph wavelength calibration and also velocity offsets introduced by complex velocity structure in even apparently simple and weak narrow lines and analyze their effect on claimed variations in α. We find no significant change in α, Δα/α = (0.43 ± 0.34) × 10–5, in the redshift range z = 0.7-1.5, where this includes both statistical and systematic errors. We also show that the scatter in measurements of Δα/α arising from absorption line structure can be considerably larger than assigned statistical errors even for apparently simple and narrow absorption systems. We find a null result of Δα/α = (– 0.59 ± 0.55) × 10–5 in a system at z = 1.7382 using lines of Cr II, Zn II, and Mn II, whereas using Cr II and Zn II lines in a system at z = 1.6614 we find a systematic velocity trend that, if interpreted as a shift in α, would correspond to Δα/α = (1.88 ± 0.47) × 10–5, where both results include both statistical and systematic errors. This latter result is almost certainly caused by varying ionic abundances in subcomponents of the line: using Mn II, Ni II, and Cr II in the analysis changes the result to Δα/α = (– 0.47 ± 0.53) × 10–5. Combining the Mg II and Fe II results with estimates based on Mn II, Ni II, and Cr II gives Δα/α = (– 0.01 ± 0.26) × 10–5. We conclude that spectroscopic measurements of quasar absorption lines are not yet

  4. 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

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

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

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

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

    International Nuclear Information System (INIS)

    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 (Cu1+ and Cu2+) and Fe (Fe2+ and Fe3+) atoms are found in two different valence states, whereas there are indications for a third Mn valency, in addition to Mn2+ and Mn3+ 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 (Cu1+) and sixfold (Cu2+) 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 3He2+ 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.)

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

    Institute of Scientific and Technical Information of China (English)

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

    2015-01-01

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

  8. Temperature dependence of aggregated structure of β-carotene by absorption spectral experiment and simulation.

    Science.gov (United States)

    Lu, Liping; Wu, Jie; Wei, Liangshu; Wu, Fang

    2016-12-01

    β-carotene can self-assemble to form J- or H-type aggregate in hydrophilic environments, which is crucial for the proper functioning of biological system. Although several ways controlling the formation of the two types of aggregate in hydrated ethanol have been investigated in recent years, our study provided another way to control whether J- or H- β-carotene was formed and presented a method to investigate the aggregated structure. For this purpose, the aggregates of β-carotene formed at different temperatures were studied by UV-Vis spectra and a computational method based on Frenkel exciton was applied to simulate the absorption spectra to obtain the aggregated structure of the β-carotene. The analysis showed that β-carotene formed weakly coupled H-aggregate at 15°C in 1:1 ethanol-water solvent, and with the increase of temperature it tended to form J-type of aggregate. The absorption spectral simulation based on one-dimensional Frenkel exciton model revealed that good fit with the experiment was obtained with distance between neighbor molecules r=0.82nm, disorder of the system D=1500cm(-1) for H-type and r=1.04nm, D=1800cm(-1) for J-type. PMID:27348046

  9. 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.)

  10. High-sensitivity x-ray absorption fine structure investigation of arsenic shallow implant in silicon

    International Nuclear Information System (INIS)

    High-sensitivity fluorescence-yield x-ray absorption fine structure spectroscopy (XAFS) has been investigated to characterize the local structure around arsenic shallow implant in silicon. Fluorescence-yield XAFS experiments were performed using a high-brilliance synchrotron radiation beam from an in-vacuum-type undulator in a third-generation light source. In addition to investigating the efficiency of high-brilliance undulator x-rays during the fluorescence-yield XAFS measurements, we compared the analytical performance of both the wavelength dispersive spectrometer (WDS) and the energy dispersive spectrometer (EDS) based on the silicon drift detector (SDD). It was confirmed that the WDS reduces the influence of scattering background due to the high spectral resolution. Another advantage of the WDS is high counting rate measurements. It was found that fluorescence-yield XAFS using undulator x-rays combined with the WDS permits superior sensitivity measurements.

  11. Fine Structure of the R Absorption Lines of Cr3+ in Antiferromagnetic Dysprosium Aluminum Garnet

    Science.gov (United States)

    Aoyagi, Kiyoshi; Kajiura, Masako; Sugano, Satoru

    1981-11-01

    The absorption spectrum of a Cr3+ ion in an antiferromagnetic disprosium aluminum garnet with the Néel temperature TN of 2.5 K, is measured in the red region between 1.7 K and 4.2 K. It is shown that the fine structure of the R1 and R2 lines at 1.7 K can be explained by using an effective Hamiltonian for the t2g3 2E excited state of Cr3+ in the surrounding of the ordered Dy3+ spins. The gross feature of the observed temperature dependence of the fine structure is shown to be reproduced by assuming appropriate exchange interactions of Cr3+ with Dy3+.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-03-03

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

  13. New data on the structure of uranium monocarbide

    International Nuclear Information System (INIS)

    Uranium monocarbide (UC) or ternary alloys are considered to be possible candidates for future nuclear fuels. Although the crystallographic and electronic structure of UC has been addressed in past investigations, discrepancies in the literature data have fostered a new investigation of the UC phase. We report here a reinvestigation of the UC phase by complementary X-ray spectroscopy and quantum chemical calculations. A combination of X-ray powder diffraction and extended X-ray absorption fine structure analysis at the uranium LIII edge led to the crystallographic determination of the UC phase of the NaCl type. For electronic structure investigation, a combination of uranium X-ray absorption near-edge spectroscopy at the LIII edge and at the NIV, NV edges with quantum chemical calculations allowed us to define the evolution of the metal charge in comparison with metallic uranium on the one hand and uranium dioxide on the other hand. (authors)

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

    Science.gov (United States)

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

    2016-05-01

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

  15. 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.

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

    Science.gov (United States)

    Spence, John C. H.

    2006-03-01

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

  17. Atomic Transition Frequencies, Isotope Shifts, and Sensitivity to Variation of the Fine Structure Constant for Studies of Quasar Absorption Spectra

    Science.gov (United States)

    Berengut, J. C.; Dzuba, V. A.; Flambaum, V. V.; King, J. A.; Kozlov, M. G.; Murphy, M. T.; Webb, J. K.

    Theories unifying gravity with other interactions suggest spatial and temporal variation of fundamental "constants" in the Universe. A change in the fine structure constant, α = {e}2/hslash c , could be detected via shifts in the frequencies of atomic transitions in quasar absorption systems. Recent studies using 140 absorption systems from the Keck telescope and 153 from the Very Large Telescope, suggest that α varies spatially (61). That is, in one direction on the sky α seems to have been smaller at the time of absorption, while in the opposite direction it seems to have been larger.

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

    Science.gov (United States)

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

    2015-09-01

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

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

    Science.gov (United States)

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

    2015-09-01

    The design and capabilities of a novel Quick scanning Extended X-ray Absorption Fine Structure (QEXAFS) monochromator are presented. The oscillatory movement of the crystal stage is realized by means of a unique open-loop driving scheme operating a direct drive torque motor. The entire drive mechanics are installed inside of a goniometer located on the atmospheric side of the vacuum chamber. This design allows remote adjustment of the oscillation frequency and spectral range, giving complete control of QEXAFS measurements. It also features a real step-scanning mode, which operates without a control loop to prevent induced vibrations. Equipped with Si(111) and Si(311) crystals on a single stage, it facilitates an energy range from 4.0 keV to 43 keV. Extended X-ray absorption fine structure spectra up to k = 14.4 Å(-1) have been acquired within 17 ms and X-ray absorption near edge structure spectra covering more than 200 eV within 10 ms. The achieved data quality is excellent as shown by the presented measurements. PMID:26429455

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

    CERN Document Server

    Linder, Jacob

    2016-01-01

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

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

    Science.gov (United States)

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

    2009-10-28

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

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

    CERN Document Server

    Craeye, Christophe; Thomas, Christopher N

    2014-01-01

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

  3. Properties of Resistivity, Reflection and Absorption Related to Structure of ITO Films

    Institute of Scientific and Technical Information of China (English)

    Yipeng Chao; Wu Tang; Xuehui Wang

    2012-01-01

    Indium tin oxide (ITO) films were fabricated on polyethylene terephthalate (PET) substrate at room temperature using dc magnetron sputtering technique with different sputtering powers. The structural, electrical and optical properties were investigated by X-ray diffraction (XRD), Hall effect, reflection and transmission, respectively. XRD patterns show gradual enhancement of crystalline quality with increasing sputtering power. Significant improvement of Hall mobility due to the reduction of defects was observed though the carrier density varied slightly. Simultaneously, the mean transmission in visible light range decreased severely with increasing sputtering power. Slight move toward shorter-wavelength side of absorption peak was due to the variation of plasma wavelength. The reflection increase of near-infrared light originated from the decrease of resistivity. Finally, band gap was obtained using Tauc's relation and it was consistent with Burstein-Moss shift.

  4. Possible evidence for a variable fine-structure constant from QSO absorption lines: systematic errors

    Science.gov (United States)

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

    2001-11-01

    Comparison of quasar (QSO) absorption spectra with laboratory spectra allows us to probe possible variations in the fundamental constants over cosmological time-scales. In a companion paper we present an analysis of Keck/HIRES spectra and report possible evidence suggesting that the fine-structure constant, α, may have been smaller in the past: [formmu2]Δα/α=(-0.72+/-0.18)×10-5 over the redshift range [formmu3]0.5

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

    Science.gov (United States)

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

    2016-10-01

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

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

    CERN Document Server

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

    2001-01-01

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

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

    DEFF Research Database (Denmark)

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

    2012-01-01

    Carbon expanded austenite synthesized through carburizing of austenitic stainless steel powder at 380°C was annealed at 470°C and investigated with extended X-ray absorption fine structure (EXAFS) and synchrotron powder diffraction (SPD). SPD showed that the samples consisted of carbon expanded......-carburized in a temperature regime around 470°C. The surface zone is converted into carbon expanded austenite; the high interstitial content of carbon dissolved in the surface results in highly favorable materials properties. In the present article the local atomic environment of (annealed) carbon expanded austenite...... was investigated with EXAFS. Copyright © 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim....

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

    Institute of Scientific and Technical Information of China (English)

    LIU Yu; GONG Xiao-lu

    2006-01-01

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

  9. Development of a two-dimensional imaging system of X-ray absorption fine structure.

    Science.gov (United States)

    Katayama, Misaki; Sumiwaka, Koichi; Hayashi, Kazuhiro; Ozutsumi, Kazuhiko; Ohta, Toshiaki; Inada, Yasuhiro

    2012-09-01

    A two-dimensional imaging system of X-ray absorption fine structure (XAFS) has been developed at beamline BL-4 of the Synchrotron Radiation Center of Ritsumeikan University. The system mainly consists of an ionization chamber for I(0) measurement, a sample stage, and a two-dimensional complementary metal oxide semiconductor (CMOS) image sensor for measuring the transmitted X-ray intensity. The X-ray energy shift in the vertical direction, which originates from the vertical divergence of the X-ray beam on the monochromator surface, is corrected by considering the geometrical configuration of the monochromator. This energy correction improves the energy resolution of the XAFS spectrum because each pixel in the CMOS detector has a very small vertical acceptance of ∼0.5 µrad. A data analysis system has also been developed to automatically determine the energy of the absorption edge. This allows the chemical species to be mapped based on the XANES feature over a wide area of 4.8 mm (H) × 3.6 mm (V) with a resolution of 10 µm × 10 µm. The system has been applied to the chemical state mapping of the Mn species in a LiMn(2)O(4) cathode. The heterogeneous distribution of the Mn oxidation state is demonstrated and is considered to relate to the slow delocalization of Li(+)-defect sites in the spinel crystal structure. The two-dimensional-imaging XAFS system is expected to be a powerful tool for analyzing the spatial distributions of chemical species in many heterogeneous materials such as battery electrodes. PMID:22898951

  10. 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.

  11. 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.

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

    Institute of Scientific and Technical Information of China (English)

    谢素超; 周辉

    2014-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Vaverka, A M

    2008-07-15

    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/SiO{sub 2} 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.

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

    Directory of Open Access Journals (Sweden)

    Miquel Nogués

    2009-03-01

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

  15. Percutaneous absorption of herbicides derived from 2,4-dichlorophenoxyacid: structure-activity relationship.

    Science.gov (United States)

    Beydon, Dominique; Payan, Jean-Paul; Ferrari, Elisabeth; Grandclaude, Marie-Christine

    2014-08-01

    Ethyl to octyl esters of 2,4-dichlorophenoxy-acetic acids (2,4DAA), 2,4-dichlorophenoxy-propionic acids (2,4DPA) or 2,4-dichlorophenoxy-butyric acids (2,4DBA) are present in the most commonly used herbicides. Their use involves a significant risk of skin exposure, but little is known about the percutaneous flux of these substances. Studies have shown that percutaneous transition of esters may be dependent on their hydrolysis by esterases present in the skin. In this study, we describe ex vivo percutaneous absorption of seven pure esters (methyl to decyl) with a 2,4DA structure for rats (n=6) and humans (n=7). Esters were applied at 50 μL cm(-2) to dermatomed skin (approximately 0.5 mm thick) for 24 h. The enzymatic constants for hydrolysis of each ester by skin esterases were determined in vitro using skin homogenates from both species. Structure-activity relationships linking the evolution of the ex vivo percutaneous flux of esters and the 2,4D structure with enzymatic (Vmax; Km) and/or physical parameters (molecular weight, molecular volume, size of the ester, log(kow)) were examined to develop a good flux estimation model. Although the percutaneous penetration of all of the esters of the 2,4D family are "esterase-dependent", the decreasing linear relationship between percutaneous penetration and hyrophobicity defined by the logarithm for the octanol-water partition coefficient (log(kow)) is the most pertinent model for estimating the percutaneous absorption of esters for both species. The mean flux of the free acid production by the esterases of the skin is not the limiting factor for percutaneous penetration. The rate of hydrolysis of the esters in the skin decreases linearly with log(kow), which would suggest that either the solubility of the esters in the zones of the skin that are rich in esterases or the accessibility to the active sites of the enzyme is the key factor. The structure-activity relationship resulting from this study makes it possible, in

  16. Surface Arsenic Speciation of a Drinking-Water Treatment Residual Using X-Ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Makris, K.C.; Sarkar, D.; Parsons, J.G.; Datta, R.; Gardea-Torresdey, J.L.

    2009-06-03

    Drinking-water treatment residuals (WTRs) present a low-cost geosorbent for As-contaminated waters and soils. Previous work has demonstrated the high affinity of WTRs for As, but data pertaining to the stability of sorbed As is missing. Sorption/desorption and X-ray absorption spectroscopy (XAS), both XANES (X-ray absorption near edge structure) and EXAFS (extended X-ray absorption fine structure) studies, were combined to determine the stability of As sorbed by an Fe-based WTR. Arsenic(V) and As(III) sorption kinetics were biphasic in nature, sorbing <90% of the initial added As (15,000 mg kg{sup -1}) after 48 h of reaction. Subsequent desorption experiments with a high P load (7500 mg kg{sup -1}) showed negligible As desorption for both As species, approximately <3.5% of sorbed As; the small amount of desorbed As was attributed to the abundance of sorption sites. XANES data showed that sorption kinetics for either As(III) or As(V) initially added to solution had no effect on the sorbed As oxidation state. EXAFS spectroscopy suggested that As added either as As(III) or as As(V) formed inner-sphere mononuclear, bidentate complexes, suggesting the stability of the sorbed As, which was further corroborated by the minimum As desorption from the Fe-WTR.

  17. Does the fine structure constant vary? A third quasar absorption sample consistent with varying alpha

    CERN Document Server

    Webb, J K; Flambaum, V V; Curran, S J

    2003-01-01

    We report preliminary results from a third sample of quasar absorption line spectra from the Keck telescope which has been studied to search for any possible variation of the fine structure constant, alpha. This third sample, which is larger than the sum of the two previously published samples, shows the same effect, and also gives, as do the previous two samples, a significant result. The combined sample yields a highly significant effect, da/a = (alpha_z - alpha_0)/alpha_0 = -0.57 +/- 0.10 x 10^{-5}, averaged over the redshift range 0.2 < z < 3.7. We include a brief discussion of small-scale kinematic structure in quasar absorbing clouds. However, kinematics are unlikely to impact significantly on the averaged non-zero da/a above, and we have so far been unable to identify any systematic effect which can explain it. New measurements of quasar spectra obtained using independent instrumentation and telescopes are required to properly check the Keck results.

  18. The parsec-scale structure of radio-loud broad absorption line quasars

    CERN Document Server

    Bruni, G; Mack, K -H; Montenegro-Montes, F M; González-Serrano, J I; Holt, J; Jiménez-Luján, F

    2013-01-01

    Broad Absorption Line Quasars (BAL QSOs) belong to a class of objects not well-understood as yet. Their UV spectra show BALs in the blue wings of the UV resonance lines, due to ionized gas with outflow velocities up to 0.2 c. They can have radio emission difficult to characterize, and that needs to be studied at various wavelengths and resolutions. We aim at studying the pc-scale properties of their synchrotron emission, and in particular at determining their core properties. We performed observations in Very Long Baseline Interferometry (VLBI) technique, using both the European VLBI Network (EVN) at 5 GHz, and the Very Long Baseline Array (VLBA) at 5 and 8.4 GHz to map the pc-scale structure of the brightest radio-loud objects of our sample, allowing a proper morphological interpretation. A variety of morphologies have been found: 9 BAL QSOs on a total of 11 observed sources have a resolved structure. Core-jet, double and symmetric objects are present, suggesting different orientations. In some cases the sou...

  19. The Compact Structure of Radio-Loud Broad Absorption Line Quasars

    CERN Document Server

    Liu, Y; Wang, T G; Xie, F G

    2008-01-01

    We present the results of EVN+MERLIN VLBI polarization observations of 8 Broad Absorption Line (BAL) quasars at 1.6 GHz, including 4 LoBALs and 4 HiBALs with either steep or flat spectra on VLA scales. Only one steep-spectrum source, J1122+3124, shows two-sided structure on the scale of 2 kpc. The other four steep-spectrum sources and three flat-spectrum sources display either an unresolved image or a core-jet structure on scales of less than three hundred parsecs. In all cases the marginally resolved core is the dominant radio component. Linear polarization in the cores has been detected in the range of a few to 10 percent. Polarization, together with high brightness temperatures (from 2*10^9-5*10^10 K), suggest a synchrotron origin for the radio emission. There is no apparent difference in the radio orphologies or polarization between low-ionization and high-ionization BAL QSOs nor between flat- and steep-spectrum sources. We discuss the orientation of BAL QSOs with both flat and steep spectra, and consider...

  20. The compact structure of radio-loud broad absorption line quasars

    Science.gov (United States)

    Liu, Y.; Jiang, D. R.; Wang, T. G.; Xie, F. G.

    2008-11-01

    We present the results of EVN+MERLIN very long baseline interferometry (VLBI) polarization observations of eight broad absorption line (BAL) quasars at 1.6 GHz, including four low-ionization BAL quasars (LoBALs) and four high-ionization BAL quasars (HiBALs) with either steep or flat spectra on Very Large Array (VLA) scales. Only one steep-spectrum source, J1122+3124, shows two-sided structure on the scale of 2 kpc. The other four steep-spectrum sources and three flat-spectrum sources display either an unresolved image or a core-jet structure on scales of less than 300 pc. In all cases, the marginally resolved core is the dominant radio component. Linear polarization in the cores has been detected in the range of a few to 10 per cent. Polarization, together with high brightness temperatures (from 2 × 109 to 5 × 1010K), suggests a synchrotron origin for the radio emission. There is no apparent difference in the radio morphologies or polarization between low-ionization and high-ionization BAL quasi-stellar objects (QSOs) or between flat- and steep-spectrum sources. We discuss the orientation of BAL QSOs with both flat and steep spectra, and consider a possible evolutionary scenario for BAL QSOs. In this scenario, BAL QSOs are probably a young population of radio sources that are compact steep spectrum or GHz peaked radio source analogues at the low end of radio power.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-02-15

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

  2. 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)

    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 Ag(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.

  3. Ab-initio multiplet calculations of Fe-L2,3 X-ray absorption spectra in LiFePO4 and FePO4

    International Nuclear Information System (INIS)

    Soft X-ray absorption near-edge structures (XANES) at the L2,3-edges of transition metal has been widely used for investigating the chemical reactions during charge-discharge cycles in the cathode materials of lithium ion batteries. In order to extract the information about the electronic structures from the experimental results, however, a theoretical tool that can deal with the strong electronic correlations between 2p and 3d electrons is necessary. In this study, the ab-initio multiplet method based on the relativistic configuration interaction (CI) method has been applied to the calculations of Fe-L2,3 XANES of LiFePO4 and FePO4. Experimental XANES spectra were quantitatively reproduced by this method. The effects of local symmetries around Fe ions to the spectral shapes were also discussed. (author)

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

    Science.gov (United States)

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

    2014-10-01

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

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

    Science.gov (United States)

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

    2012-10-01

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

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

    Science.gov (United States)

    McGuire, Stephen C.

    2008-03-01

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

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

    Science.gov (United States)

    Schulz, Norbert S.; Corrales, Lia; Canizares, Claude R.

    2016-08-01

    We survey the Si K edge structure in various absorbed Galactic low-mass X-ray binaries (LMXBs) to study states of silicon in the inter- and circum-stellar medium. The bulk of these LMXBs lie toward the Galactic bulge region and all have column densities above 1022 cm‑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‑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.

  8. Electron and proton absorption calculations for a graphite/epoxy composite model. [large space structures

    Science.gov (United States)

    Long, E. R., Jr.

    1979-01-01

    The Bethe-Bloch stopping power relations for inelastic collisions were used to determine the absorption of electron and proton energy in cured neat epoxy resin and the absorption of electron energy in a graphite/epoxy composite. Absorption of electron energy due to bremsstrahlung was determined. Electron energies from 0.2 to 4.0 MeV and proton energies from 0.3 to 1.75 MeV were used. Monoenergetic electron energy absorption profiles for models of pure graphite, cured neat epoxy resin, and graphite/epoxy composites are reported. A relation is determined for depth of uniform energy absorption in a composite as a function of fiber volume fraction and initial electron energy. Monoenergetic proton energy absorption profiles are reported for the neat resin model. A relation for total proton penetration in the epoxy resin as a function of initial proton energy is determined. Electron energy absorption in the composite due to bremsstrahlung is reported. Electron and proton energy absorption profiles in cured neat epoxy resin are reported for environments approximating geosynchronous earth orbit.

  9. Constraining the Variation of the Fine Structure Constant with Observations of Narrow Quasar Absorption Lines

    CERN Document Server

    Songaila, A

    2014-01-01

    The unequivocal demonstration of temporal or spatial variability in a fundamental constant of nature would be of enormous significance. Recent attempts to measure the variability of the fine structure constant, alpha, over cosmological time, using high resolution spectra of high redshift quasars observed with 10m class telescopes, have produced conflicting results. We used the Many Multiplet (MM) method with Mg II and Fe II lines on very high signal-to-noise, high resolution (R = 72,000) Keck HIRES spectra of eight narrow quasar absorption systems and show, using careful wavelength calibrations, that the systematic wavelength errors are too large for previous observations to have had the sensitivity to detect such variation using this technique. We find no significant change in alpha, Delta(alpha)/alpha =(0.00 +/- 0.24) x 10^(-5), in the redshift range z=0.7-1.5. We also show that the scatter in measurements of Delta(alpha)/alpha arising from line selection can be considerably larger than assigned statistical...

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

    Directory of Open Access Journals (Sweden)

    Daiva Jurevičienė

    2013-06-01

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

  11. Structure and microwave absorption properties of Pr-Fe-Ni alloys

    Science.gov (United States)

    Xiong, Jilei; Pan, Shunkang; Cheng, Lichun; Liu, Xing; Lin, Peihao

    2015-06-01

    The Pr2Fe17-xNix (X=0.0, 0.2, 0.6, 1.0) alloy powders were obtained by arc smelting and high energy ball milling method. The phase structure, morphology and particle size of the powders were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM) and laser diffraction-based particle size analyzer, respectively. The saturation magnetization and electromagnetic parameters were determined by vibrating sample magnetometer (VSM) and vector network analyzer (VNA), respectively. The results indicate that the lattice parameter and the saturation magnetization of Pr2Fe17-xNix alloys decrease with increasing Ni content. And the minimum absorption peak frequency shifts towards the higher region with increasing Ni content. Compared to the powders without heat treatment, the powders tempered at 100 °C for 2 h have better absorbing properties. The minimum reflectivity peak value of Pr2Fe16Ni alloy reaches about -23.6 dB at 2.72 GHz with the matching thickness of 3.5 mm.

  12. Speciation of copper in a range of food types by X-ray absorption spectroscopy.

    Science.gov (United States)

    Ceko, Melanie J; Aitken, Jade B; Harris, Hugh H

    2014-12-01

    Copper (Cu) is an essential element and the effects of diets deficient in it are well established. However, the effects of long-term high copper intake are less clear. The chemical form of copper from food sources and its resultant bioavailability is a potentially important factor in its biological activity. X-ray Absorption Near-Edge Structure (XANES) was used to determine the chemical forms of Cu in a range of foods that would make significant contributions to total copper absorption in a standard diet, as well as a chlorinated tap water sample. Analysis of the Cu K-edge XANES spectra suggested that Cu existed in both Cu(I) and Cu(II) forms, with the following five model compounds: Cu(I) acetate; Cu(II) acetate; Cu(I)-glutathione; Cu(I)-cysteine; and, Cu(II)-histidine being fitted to the sample spectra. This research suggested that the absorption of dietary copper could vary markedly dependent on the types of food consumed and the different bioavailability of the Cu species they contain. PMID:24996304

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

    Science.gov (United States)

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

    1996-09-01

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

  14. Fine structures in the optical absorption spectra of photochemical silver in silver halides? A call for further research

    OpenAIRE

    Georgiev, Mladen

    2007-01-01

    A survey is presented of the work done so far to check earlier claims that a fine structure may be observed to occur under certain circumstances in the impurity spectral range of the optical absorption spectra of silver halides following photostimulation in the intrinsic range. This structure, associated with the photochemical formation of silver specks, has been questioned over the years. We now weigh carefully the experimental evidence on the silver halides against a background of similar d...

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

    Institute of Scientific and Technical Information of China (English)

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

    2011-01-01

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

  16. 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...

  17. High temperature emissivity, reflectivity, and x-ray absorption of BiFeO3

    Science.gov (United States)

    Massa, Néstor E.; del Campo, Leire; de Souza Meneses, Domingos; Echegut, Patrick; Fabbris, Gilberto F. L.; Azevedo, G. de M.; Martínez-Lope, María Jesús; Alonso, José Antonio

    2010-10-01

    We report on the lattice evolution of BiFeO3 as function of temperature using far infrared emissivity, reflectivity, and x-ray absorption local structure. A power law fit to the lowest frequency soft phonon in the magnetic ordered phase yields an exponent β =0.25 as for a tricritical point. At about 200 K below TN˜640 K it ceases softening as consequence of BiFeO3 metastability. We identified this temperature as corresponding to a crossover transition to an order-disorder regime. Above ˜700 K strong band overlapping, merging, and smearing of modes are consequence of thermal fluctuations and chemical disorder. Vibrational modes show band splits in the ferroelectric phase as emerging from triple degenerated species as from a paraelectric cubic phase above TC˜1090 K. Temperature dependent x-ray absorption near edge structure (XANES) at the Fe K edge shows that lower temperature Fe3+ turns into Fe2+. While this matches the FeO wüstite XANES profile, the Bi LIII-edge downshift suggests a high temperature very complex bond configuration at the distorted A perovskite site. Overall, our local structural measurements reveal high temperature defect-induced irreversible lattice changes, below, and above the ferroelectric transition, in an environment lacking of long-range coherence. We did not find an insulator to metal transition prior to melting.

  18. Hydrothermal synthesis, X-ray absorption and luminescence properties of Tb{sup 3+} doped LaPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Dejian [MOE Laboratory of Bioinorganic and Synthetic Chemistry, KLGHEI of Environment and Energy Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7 (Canada); Guo, Xiaoxuan [Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7 (Canada); Liu, Chunmeng [MOE Laboratory of Bioinorganic and Synthetic Chemistry, KLGHEI of Environment and Energy Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Sham, Tsun-Kong, E-mail: tsham@uwo.ca [Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7 (Canada); Liang, Hongbin, E-mail: cesbin@mail.sysu.edu.cn [MOE Laboratory of Bioinorganic and Synthetic Chemistry, KLGHEI of Environment and Energy Chemistry, School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Gao, Jing; Sun, Xuhui [Soochow University-Western University Centre for Synchrotron Radiation Research, Institute of Functional Nano and Soft Materials Laboratory (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science & Technology, Soochow University, Suzhou 215123 (China); Zhang, Bingbing; Zhan, Fei; Huan, Yan; Tao, Ye [Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100039 (China)

    2015-09-15

    Tb{sup 3+} activated LaPO{sub 4} nano-phosphors have been prepared by a hydrothermal method. Luminescence spectra in VUV–vis range as well as fluorescence decays were studied for bulk and nano-phosphors. Bulk sample exhibits a relatively fast decay time. The {sup 5}D{sub 3} emissions from Tb{sup 3+} ions increase under X-ray excitation in comparison with that under ultraviolet light excitation. X-ray absorption near-edge structure (XANES) was employed to study the chemical environment and energy transfer efficiency to optical emission. XANES results across different element absorption edges indicate that the chemical environment does not change significantly, only oxygen contributes to luminescence negatively. - Highlights: • Nanorods LaPO{sub 4} with different sizes are prepared with hydrothermal method. • Luminescence properties of bulk and nano LaPO{sub 4}:Tb samples are compared. • La, Tb and P contribute to luminescence positively at the measured absorption edges. • At oxygen absorption edges, quantum efficiency of optical emission decreases.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-10-28

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

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

    Indian Academy of Sciences (India)

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

    2015-10-01

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

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

    Directory of Open Access Journals (Sweden)

    Chang-Yu Liao

    2013-01-01

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

  2. 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.

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

    CERN Document Server

    Mourad, Daniel

    2016-01-01

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

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

    International Nuclear Information System (INIS)

    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 H2S 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.)

  5. Development of an in-situ structure/photo-absorption coincident measurement system for precise structure-optical property relationship research at SPring-8

    Science.gov (United States)

    Kim, Jungeun; Kato, Kenichi; Moritomo, Yutaka; Takata, Masaki

    2010-06-01

    We have developed the structure and optical property coincident measurement system equipped with the photo-absorption system to the Large Debye-Scherrer Camera at BL44B2 of the SPring-8. Both photo-absorption detecting systems, the Si pin-photo diode for a 532 nm CW laser and the absorption spectrum covered the range of UV-IR (200˜1400 nm) for a white beam, are adopted. In order to verify the coincident measurement system, the X-ray powder diffraction and photo-absorption with the cyanide complex were performed individually and simultaneously under the temperature changes. As a result, the coincident measurement system performed successfully the one-to-one corresponding measurement between X-ray diffraction and photo-absorption. In addition, the monitoring of the photo-absorption informed us the property change of the material for the measurement condition and the sample transformation by temperature, laser etc. as well as damage by high-brilliance synchrotron radiation X-ray beam.

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

    International Nuclear Information System (INIS)

    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)

  7. 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)

    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

  8. The parsec-scale structure of radio-loud broad absorption line quasars

    Science.gov (United States)

    Bruni, G.; Dallacasa, D.; Mack, K.-H.; Montenegro-Montes, F. M.; González-Serrano, J. I.; Holt, J.; Jiménez-Luján, F.

    2013-06-01

    Context. Broad absorption line quasars (BAL QSOs) belong to a class of objects not well-understood as yet. Their UV spectra show BALs in the blue wings of the UV resonance lines, owing to ionized gas with outflow velocities up to 0.2 c. They can have radio emission that is difficult to characterize and that needs to be studied at various wavelengths and resolutions. Aims: We aim to study the pc-scale properties of their synchrotron emission and, in particular, to determine their core properties. Methods: We performed observations in the Very Long Baseline Interferometry (VLBI) technique, using both the European VLBI Network (EVN) at 5 GHz, and the Very Long Baseline Array (VLBA) at 5 and 8.4 GHz to map the pc-scale structure of the brightest radio-loud objects of our sample, allowing a proper morphological interpretation. Results: A variety of morphologies have been found: 9 BAL QSOs on a total of 11 observed sources have a resolved structure. Core-jet, double, and symmetric objects are present, suggesting different orientations. In some cases the sources can be young GPS or CSS. The projected linear size of the sources, also considering observations from our previous work for the same objects, can vary from tens of pc to hundreds of kpc. In some cases, a diffuse emission can be supposed from the missing flux-density with respect to previous lower resolution observations. Finally, the magnetic field strength does not significantly differ from the values found in the literature for radio sources with similar sizes. Conclusions: These results are not easily interpreted with the youth scenario for BAL QSOs, in which they are generally compact objects still expelling a dust cocoon. The variety of orientations, morphologies, and extensions found are presumably related to different possible angles for the BAL producing outflows, with respect to the jet axis. Moreover, the phenomenon could be present in various phases of the QSO evolution. Table 3 is available in

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

    CERN Document Server

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

    2015-01-01

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

  10. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-02-14

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1985-05-01

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

  13. Structural, absorption and fluorescence spectral analysis of Pr3+ ions doped zinc bismuth borate glasses

    International Nuclear Information System (INIS)

    Highlights: → 20ZnO.xBi2O3.(79.5-x)B2O3.0.5Pr6O11 (15 ≤ x ≤ 35) glasses were prepared by melt quench technique. → The Judd-Ofelt parameters Ωλ (λ = 2, 4, 6) and other radiative properties like radiative transition probability, radiative life time, branching ratio and stimulated emission cross-section of the prepared glasses have been calculated. → The branching ratio for 3P0 → 3F2 transition of Pr3+ doped glasses is 42% and the predicted spontaneous radiative transition probability rates are fairly high. - Abstract: Glasses having composition 20ZnO.xBi2O3.(79.5 - x)B2O3.0.5Pr6O11 were prepared by melt quench technique. The amorphous nature of the prepared glass samples was confirmed by X-ray diffraction. The spectroscopic properties of these glasses were investigated by recording optical absorption and fluorescence spectra. The structural investigations of the glasses were carried out by recording the IR spectra. The optical properties of Pr3+ ions doped zinc borate glasses with varying concentration of bismuth oxide have been studied. The Judd-Ofelt intensity parameters Ωλ (λ = 2, 4, 6) and other radiative properties like radiative transition probability, radiative life time, branching ratio and stimulated emission cross-section of the prepared glasses have been calculated. The variation of Ω2 with Bi2O3 content has been attributed to changes in the asymmetry of the ligand field at the rare earth ion site and to the changes in their rare earth oxygen (RE-O) covalency. The branching ratio for 3P0 → 3F2 transition is 42% and the predicted spontaneous radiative transition probability rates are fairly high (14,347-14,607 s-1). This is beneficial for lasing emission. The stimulated emission cross-section for all the emission bands has been calculated.

  14. 21 centimeter HI absorption at z = 0.437 against the extended radio structure of 3c 196

    International Nuclear Information System (INIS)

    We report the detection of an absorption line at 988.7. MHz toward the quasar 3C 196. We identify this line as the lambda21 cm line of neutral atomic hydrogen seen at a redshift of z/sub abs/ = 0.4366. No optical absorption lines have been noted in the z/sub em/ = 0.871 quasar 3C 196 heretofore. All the radio emission of 3C 196 is contained in two thetaroughly-equal3'' extended lobes symmetrically placed (position angle approx.260) about the optical object. The optical QSO itself is an extremely weak, 0, that is in a direction perpendicular to the separation of the radio lobes. If this wisp is the disk of an intervening galaxy, then the H i absorption is direct evidence for absorption in a galactic halo. Puzzles abound; (1) If the optical wisp seen superposed on the QSO is an intervening galaxy then what aspects, if any, of the emission from 3C 196 are gravitational lens effects. (2) If the wisp is associated with the QSO, why is it radio quiet and why is it orthogonal to the extended radio structure of 3C 196. (3) Is it significant that z/sub abs/ is one-half z/sub em/ within the errors

  15. Energetics, structures, vibrational frequencies, vibrational absorption, vibrational circular dichroism and Raman intensities of Leu-enkephalin

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.

    2003-01-01

    , similar to the characteristic features in electronic circular dichroism spectra with respect to those in the UV-vis electronic absorption spectra. Finally, we have also attempted to stabilize the zwitterionic species by treating the aqueous environment by using a continuum solvent approach, the Onsager...

  16. X-ray Emission and Absorption Studies of Silicides in Relation to their Electronic Structure

    NARCIS (Netherlands)

    Weijs, P.J.W.; Wiech, G.; Zahorowski, W.; Speier, W.; Goedkoop, J.B.; Czyzyk, Marek; Acker, J.F. van; Leuken, E. van; Groot, R.A. de; Laan, G. van der; Sarma, D.D.; Kumar, L.; Buschow, K.H.J.; Fuggle, J.C.

    1990-01-01

    The valence bands and conduction bands of about 30 transition metal silicides (of which we concentrate on 4 here) have been investigated by measurements of Si X-ray emission bandsspectra, X-ray absorption spectra near the Si K (1s) edge, photoemission spectra, and Bremsstrahlung Isochromat spectra.

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

    NARCIS (Netherlands)

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

    2014-01-01

    The X-ray absorption spectra of actinides are discussed with an emphasis on the fundamental effects that influence their spectral shape, including atomic multiplet theory, charge transfer theory and crystal field theory. Many actinide spectra consist of a single peak and it is shown that the use of

  18. Structure of the red absorption band of chlorophyll a in Aspidistra elatior

    NARCIS (Netherlands)

    Thomas, J.B.

    1962-01-01

    The red absorption band of chlorophyll a in chloroplasts of Aspidistra elatior consists of a main maximum and a number of weak shoulders. This number may vary in chloroplast preparations from different leaves. At most, five shoulders were noticed. Heat treatment affects the shoulders in a mutually

  19. The structure of liquid semiconductors, superionic conductors and glasses by neutron scattering, X-ray diffraction and extended X-ray absorption fine structure

    CERN Document Server

    Buchanan, P

    2001-01-01

    NDIS technique alone. The structure of liquid FeTe sub 2 was determined at the total structure factor level using neutron diffraction in order to estimate the effect of chalcogenide ion size on the structure. The results demonstrate the feasibility of the additional structural determination techniques for disordered materials made possible through the development of third generation X-ray synchrotron sources. A study of the applicability of modern X-ray and neutron scattering techniques to the study of the structure of liquid semiconductors and glasses has been made. The results demonstrate how neutron scattering with isotopic substitution (NDIS), anomalous X-ray scattering and Extended X-ray Absorption Fine Structure (EXAFS) can be successfully used to elucidate the structure of materials that cannot be studied by NDIS alone. The local coordination structure of Ag sub 2 Se in its room temperature, superionic and liquid phases has been determined using the EXAFS technique. This EXAFS data have been combined w...

  20. Electronic structure of ReO3Me by variable photon energy photoelectron spectroscopy, absorption spectroscopy and density functional calculations.

    Science.gov (United States)

    de Simone, Monica; Coreno, Marcello; Green, Jennifer C; McGrady, Sean; Pritchard, Helen

    2003-03-24

    Valence photoelectron (PE) spectra have been measured for ReO(3)Me using a synchrotron source for photon energies ranging between 20 and 110 eV. Derived branching ratios (BR) and relative partial photoionization cross sections (RPPICS) are interpreted in the context of a bonding model calculated using density functional theory (DFT). Agreement between calculated and observed ionization energies (IE) is excellent. The 5d character of the orbitals correlates with the 5p --> 5d resonances of the associated RPPICS; these resonances commence around 47 eV. Bands with 5d character also show a RPPICS maximum at 35 eV. The RPPICS associated with the totally symmetric 4a(1) orbital, which has s-like character, shows an additional shape resonance with an onset of 43 eV. The PE spectrum of the inner valence and core region measured with photon energies of 108 and 210 eV shows ionization associated with C 2s, O 2s, and Re 4f and 5p electrons. Absorption spectra measured in the region of the O1s edge showed structure assignable to excitation to the low lying empty "d" orbitals of this d(0) molecule. The separation of the absorption bands corresponded with the calculated orbital splitting and their intensity with the calculated O 2p character. Broad bands associated with Re 4d absorption were assigned to (2)D(5/2) and (2)D(3/2) hole states. Structure was observed associated with the C1s edge but instrumental factors prevented firm assignment. At the Re 5p edge, structure was observed on the (2)P(3/2) absorption band resulting from excitation to the empty "d" levels. The intensity ratios differed from that of the O 1s edge structure but were in good agreement with the calculated 5d character of these orbitals. An absorption was observed at 45 eV, which, in the light of the resonance in the 4a(1) RPPICS, is assigned to a 4a(1) --> ne, na(2) transition. The electronic structure established for ReO(3)Me differs substantially from that of TiCl(3)Me and accounts for the difference in

  1. Displacive phase-transition of cuprite Ag2O revealed by extended x-ray absorption fine structure

    Science.gov (United States)

    Sanson, Andrea

    2016-08-01

    The low-temperature phase-transition of silver oxide (Ag2O) has been investigated by extended x-ray absorption fine structure (EXAFS) spectroscopy as a function of temperature. The thermal evolution of the local structure around Ag atoms has been determined. In particular, below the phase-transition temperature at ∼35 K, a progressive splitting of the Ag-Ag next-nearest-neighbor distances is observed. This definitely supports the idea that the phase-transition of Ag2O is due to displacive disorder of the Ag atoms.

  2. Fabrication of controllable form submicrometer structures on positive photoresist by one-photon absorption direct laser writing technique

    Science.gov (United States)

    Tong, Quang Cong; Do, Minh Thanh; Journet, Bernard; Ledoux-Rak, Isabelle; Lai, Ngoc Diep

    2016-04-01

    We demonstrate a very simple and low-cost method based on one-photon absorption direct laser writing technique to fabricate arbitrary two-dimensional (2D) polymeric submicrometer structures with controllable form. In this technique, a continuous-wave green laser beam (532 nm) with very weak power is tightly focused into a positive photoresist (S1805) by a high numerical aperture (NA) objective lens (OL), depolymerizing the polymer in a local submicrometer region. The focusing spot is then moved in a controllable trajectory by a 3D piezo translation stage, resulting in desired structures. The low absorption effect of the photoresist at the excitation wavelength allows obtaining structures with submicrometer size and great depth. In particular, by controlling the exposure dose, e.g. the scanning speed, and the scanning configuration, the structures have been created in positive (cylindrical material in air) or negative (air holes) form. The 2D square structures with periods in between 0.6 μm and 1 μm and with a feature size of about 150 nm have been demonstrated with an OL of NA = 0.9 (air-immersion). The fabricated results are well consistent with those obtained numerically by using a vectorial diffraction theory for high NA OLs. This investigation should be very useful for fabrication of photonic and plasmonic templates.

  3. Structure vs. excitonic transitions in self-assembled porphyrin nanotubes and their effect on light absorption and scattering.

    Science.gov (United States)

    Arteaga, Oriol; Canillas, Adolf; El-Hachemi, Zoubir; Crusats, Joaquim; Ribó, Josep M

    2015-12-28

    The optical properties of diprotonated meso-tetrakis(4-sulphonatophenyl)porphyrin (TPPS(4)) J-aggregates of elongated thin particles (nanotubes in solution and ribbons when deposited on solid interfaces) are studied by different polarimetric techniques. The selective light extinction in these structures, which depends on the alignment of the nanoparticle with respect to the polarization of light, is contributed by excitonic absorption bands and by resonance light scattering. The optical response as a function of the polarization of light is complex because, although the quasi-one-dimensional structure confines the local fields along the nanotube axis, there are two orthogonal excitonic bands, of H- and J-character, that can work in favor of or against the field confinement. Results suggest that resonance light scattering is the dominant effect in solid state preparations, i.e. in collective groups (bundles) of ribbons but in diluted solutions, i.e. with isolated nanotubes, the absorption at the excitonic transitions remains dominant and linear dichroism spectra can be a direct probe of the exciton orientations. Therefore, by analyzing scattering and absorption data we can determine the alignment of the excitonic bands within the nanoparticle, i.e. of the orientation of the basic 2D porphyrin architecture in the nanoparticle. This is a necessary first step for understanding the directions of energy transport, charge polarization and non-linear optical properties in these materials.

  4. X-ray absorption Studies of Zinc species in Centella asiatica

    Science.gov (United States)

    Dehipawala, Sunil; Cheung, Tak; Hogan, Clayton; Agoudavi, Yao; Dehipawala, Sumudu

    2013-03-01

    Zinc is a very important mineral present in a variety of vegetables. It is an essential element in cellular metabolism and several bodily functions. We used X-ray fluorescence, and X-ray Absorption near Edge structure(XANES) to study the amount of zinc present in several leafy vegetables as well as its chemical environment within the plant. Main absorption edge position of XANES is sensitive to the oxidation state of zinc and is useful when comparing the type of zinc present in different vegetables to the standard zinc present in supplements. Normalized main edge height is proportional to the amount of zinc present in the sample. Several leafy greens were used in this study, such as Spinacia oleracea, Basella alba, Brassica oleracea, Cardiospermum halicacabumand Centella asiatica. All of these plant leaves contained approximately the same amount of zinc in the leaf portion of the plant and a slightly lower amount in the stems, except Centella asiatica. Both leaves and stems of the plant Centella asiatica contained nearly two times the zinc compared to other plants. Further investigation of zinc's chemical environment within Centella asiatica could lead to a much more efficient dietary consumption of zinc. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886

  5. Structural elucidation of active layers in organic electronic devices via NEXAFS

    Energy Technology Data Exchange (ETDEWEB)

    Loo, Y-L, E-mail: lloo@princeton.edu [Chemical and Biological Engineering Department, Princeton University, Princeton NJ 08544-5263 (United States)

    2010-11-15

    The electrically-active thin films within organic electronic devices are structurally complex; the details of which depend strongly on both inherent materials properties as well as processing history. Given structural heterogeneities within such electrically-active thin films can influence device characteristics dramatically, understanding - and ultimately, controlling - structural development is a necessary precursor to producing reliable and high-performance electronic devices. Highlighted herein are several examples from our laboratories in which synchrotron soft x-rays based near-edge x-ray absorption fine structure spectroscopy is used to elucidate (i) ensemble-average molecular orientation (ii) relative surface coverage and (iii) vertical compositional profile in such electrically-active thin films.

  6. Further constraints on variation of the fine-structure constant from alkali-doublet QSO absorption lines

    Science.gov (United States)

    Murphy, M. T.; Webb, J. K.; Flambaum, V. V.; Prochaska, J. X.; Wolfe, A. M.

    2001-11-01

    Comparison of quasar (QSO) absorption-line spectra with laboratory spectra provides a precise probe for variability of the fine-structure constant, α, over cosmological time-scales. We constrain variation in α in 21 Keck/HIRES Siiv absorption systems using the alkali-doublet (AD) method in which changes in α are related to changes in the doublet spacing. The precision obtained with the AD method has been increased by a factor of 3: Δα/α=(-0.5+/-1.3)×10-5. We also analyse potential systematic errors in this result. Finally, we compare the AD method with the many-multiplet method, which has achieved an order of magnitude greater precision, and we discuss the future of the AD method.

  7. Excitonic and vibronic structure of absorption spectra of Me-PTCDI and PTCDA crystals

    International Nuclear Information System (INIS)

    The excitonic and vibronic spectra (exciton + one quantum of intramolecular vibration) of Me-PTCDI and PTCDA crystals are studied in the case of strong mixing of a Frenkel exciton (FE) and charge-transfer excitons (CTEs). The linear optical susceptibility is calculated in the framework of dynamical theory of vibronic spectra. The absorption spectra of both crystals have been modelled. The positions, maximal values and integral intensity of the absorption peaks which correspond to the bound exciton-phonon states and to unbound (many-particle) states have been calculated using FE and CTEs's parameters of Me-PTCDI and PTCDA crystals. The calculated spectra show: (i) the possible recovering of excitonic and vibronic regions; (ii) bigger integral intensity of many-particle states in the case of weak exciton-phonon coupling; (iii) the dominant role of the bound states in the case of intermediate and strong exciton-phonon coupling

  8. Self-Supported Copper Oxide Electrocatalyst for Water Oxidation at Low Overpotential and Confirmation of Its Robustness by Cu K-edge X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiang; Cui, Shengsheng; Sun, Zijun; Ren, Yang; Zhang, Xiaoyi; Du, Pingwu

    2016-01-21

    Developing efficient water oxidation catalysts made of earth-abundant elements is a demanding challenge that should be met to fulfill the promise of water splitting for clean energy. Herein we report an annealing approach to synthesize binder-free, self-supported heterogeneous copper oxide (CuO) on conductive electrodes for oxygen evolution reaction (OER), producing electrodes with excellent electrocatalytic properties such as high efficiency, low overpotential, and good stability. The catalysts were grown in situ on fluorine-doped tin oxide (FTO) by electrodeposition from a simple Cu(II) salt solution, followed by annealing at a high temperature. Under optimal conditions, the CuO-based OER catalyst shows an onset potential of <0.58 V (vs Ag/AgCl) in 1.0 M KOH at pH 13.6. From the Tafel plot, the required overpotentials for current densities of 0.1 and 1.0 mA/cm2 are only 360 and 430 mV, respectively. The structure and the presence of a CuO motif in the catalyst have been identified by high-energy X-ray diffraction (HE-XRD), Cu K-edge X-ray absorption (XAS) spectra including X-ray absorption near-edge structure (XANES), and extended X-ray absorption fine structure (EXAFS). To the best of our knowledge, this represents the best catalytic activity for CuO-based OER catalysts to date.

  9. The spatial and kinematic structure of QSO metal-line absorption systems

    Science.gov (United States)

    Lanzetta, Kenneth M.

    1992-01-01

    Recent attempts to infer the spatial and kinematic distributions of the material responsible for absorption lines observed in the spectra of background QSOs are presented. Current models of the absorbing regions are compared, and initial observational results are described. This research is expected to lead eventually to a detailed picture of the extended gaseous halo regions of galaxies at early evolutionary stages and to an understanding of the physical processes at work in these halos.

  10. The effects of dust scattering on high-resolution X-ray absorption edge structure

    Science.gov (United States)

    Corrales, L.; García, J.; Wilms, J.; Baganoff, F.

    2016-06-01

    High energy studies of astrophysical dust complement observations of dusty interstellar gas at other wavelengths. With high resolution X-ray spectroscopy, dust scattering significantly enhances the total extinction optical depth and alters the shape of photoelectric absorption edges. This effect is modulated by the dust grain size distribution, spatial location along the line of sight, and the imaging resolution of the X-ray telescope. At soft energies, the spectrum of scattered light is likely to have significant features at the 0.3 keV (C-K), 0.5 keV (O-K), and 0.7 keV (Fe-L) photoelectric absorption edges. This direct probe of ISM dust grain elements will be important for (i) understanding the relative abundances of graphitic grains or PAHs versus silicates, and (ii) measuring the depletion of gas phase elements into solid form. We focus in particular on the Fe-L edge, fitting a template for the total extinction to the high resolution spectrum of three X-ray binaries from the Chandra archive: GX 9+9, XTE J1817-330, and Cyg X-1. We discuss ways in which spectroscopy with XMM can yield insight into dust obscured objects such as stars, binaries, AGN, and foreground quasar absorption line systems.

  11. Subwavelength structure for sound absorption from graphene oxide-doped polyvinylpyrrolidone nanofibers

    Science.gov (United States)

    Qamoshi, Khadijeh; Rasuli, Reza

    2016-09-01

    We study the sound absorption of the reinforced polyvinylpyrrolidone nanofibers with graphene oxide. It is shown that reinforced nanofibers can acquire impedance-matched surface to airborne sound at special frequencies. To obtain such surface, nanofibers were spun with polyvinylpyrrolidone polymer that was doped by graphene oxide with concentrations of 0, 6 and 12 wt%. It was found that fibers without graphene oxide were spun continuously and randomly, whereas by doping with graphene oxide, the mode of fibers is changed and some nodes form on the fibers coating. The sound absorption coefficient was measured by an impedance tube based on 105341-1 ISO standard. Measurements in the frequency range from 700 to 1600 Hz show that use of graphene oxide as a reinforcing phase increases sound absorption coefficient of the samples at a frequency ~1500 Hz up to ~40 %. Angular eigenfrequency and dissipation coefficient of the samples were obtained by impedance measurement for the prepared samples. Results show that doping the polymer with graphene oxide causes an increase in the angular eigenfrequency and the dissipation coefficient.

  12. Electronic States of LaCoO3: Co K-edge and La L-edge X-ray Absorption Studies

    Energy Technology Data Exchange (ETDEWEB)

    Pandey,S.; Kumar, A.; Khalid, S.; Pimpale, A.

    2006-01-01

    Room-temperature Co K-edge and La L-edge x-ray absorption studies have been carried out on LaCoO{sub 3}. Experimental near-edge structures have been analyzed by theoretical LDA+U density of states (DOS) and multiple scattering (MS) calculations. Use of both MS and DOS calculations yields additional information about hybridization of the states of the central atom with neighboring atoms responsible for producing the near-edge structures. Absorption processes at the Co K-edge, and the La L1-, L2-, and L3-edges have been attributed to electronic transitions from Co1s {yields} Co4p, La2s {yields} La6p, La 2{sub 1/2}{yields} La 5d, and La 2p{sub 3/2} {yields} La5d, respectively. All the pre-edge and post-edge features including the shape of the main absorption edge have been generated by taking the convolution of the calculated DOS, indicating that single particle approximation is sufficient to express all experimentally observed major structures. Two pre-edge structures observed in the Co K-edge spectrum are attributed to Co1s {yields} e{sub g}{sup {up_arrow}} and e{sub g}{sup {down_arrow}} quadrupole transitions in contrast to earlier identification of the same to Co1s {yields} t{sub 2g} and e{sub g} transitions. The influence of La 6p states on the Co 4p states is such that the inclusion of La atoms in the MS calculations is necessary to generate post-edge structures in the Co K-edge spectrum. The importance of the hybridization of the O 2p state with La 6p and 5d in the L-edge absorption processes is also discussed. A 10% contribution of the quadrupole channel has been estimated in the La L-edges.

  13. Electronic states of LaCoO{sub 3}: Co K-edge and La L-edge x-ray absorption studies

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, S K [UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452 017 (India); Kumar, Ashwani [School of Physics, Devi Ahilya University, Khandwa Road, Indore 452 017 (India); Khalid, S [National Synchrotron Light Source, Brookhaven National Laboratory, Upton, NY 11973 (United States); Pimpale, A V [UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452 017 (India)

    2006-08-09

    Room-temperature Co K-edge and La L-edge x-ray absorption studies have been carried out on LaCoO{sub 3}. Experimental near-edge structures have been analysed by theoretical LDA+U density of states (DOS) and multiple scattering (MS) calculations. Use of both MS and DOS calculations yields additional information about hybridization of the states of the central atom with neighbouring atoms responsible for producing the near-edge structures. Absorption processes at the Co K-edge, and the La L{sub 1}-, L{sub 2}-, and L{sub 3}-edges have been attributed to electronic transitions from Co 1s {yields}Co4p, La 2s {yields}La 6p, La 2p{sub 1/2} {yields}La 5d, and La 2p{sub 3/2} {yields}La 5d, respectively. All the pre-edge and post-edge features including the shape of the main absorption edge have been generated by taking the convolution of the calculated DOS, indicating that single particle approximation is sufficient to express all experimentally observed major structures. Two pre-edge structures observed in the Co?K-edge spectrum are attributed to Co1s {yields} e{sub g}{up_arrow} and e{sub g}{down_arrow} quadrupole transitions in contrast to earlier identification of the same to Co 1s {yields} t{sub 2g} and e{sub g} transitions. The influence of La 6p states on the Co 4p states is such that the inclusion of La atoms in the MS calculations is necessary to generate post-edge structures in the Co K-edge spectrum. The importance of the hybridization of the O 2p state with La 6p and 5d in the L-edge absorption processes is also discussed. A 10% contribution of the quadrupole channel has been estimated in the La L-edges.

  14. Polarization-dependent X-ray-absorption spectroscopy of $RNi_{2} B_{2}$ C (R=Er $\\to$ Lu) Reduced Ni-3d occupancy in $YbNi_{2} B_{2} C$

    CERN Document Server

    Mazumdar, C; Von Lips, H; Golden, M S; Fink, J; Canfield, P C; Kaindl, G

    2001-01-01

    We present here the results of polarization-dependent X-ray- absorption near-edge structure (XANES) studies at the B-K, C-K, and Ni-L/sub 3/ thresholds of single-crystalline borocarbide compounds RNi/sub 2/B/sub 2/C (with R=Er to Lu) using bulk-sensitive fluorescence yield technique. The Ni-L/sub 3/ XANES spectrum for YbNi /sub 2/B/sub 2/C with photon polarization parallel to the ab plane is significantly more intense than in analogous spectra of other members of this series. This indicates a reduced Ni-3d occupancy in the Ni /sub 2/B/sub 2/ layer in YbNi/sub 2/B/sub 2/C, a fact that might be responsible for the absence of superconductivity in this material. (26 refs).

  15. Doublet structure in the absorption redshifts in the spectrum of PKS 0237-23

    International Nuclear Information System (INIS)

    The spectrum of the quasar PKS 0237-23 has been observed over the wavelength range lambdalambda3730-4300 at a resolution of 0.17 A with the University College London image photon counting system. A list of 75 absorption lines has been combined with a further 26 lines drawn from other sources and identified by computer using a procedure described by Bahcall. Two new redshift systems, a complex of redshifts near z/suba//subb//subs/=1.55 and a system at z/suba//subb//subs/=2.1758, were found. The systems z=1.51, 1.59, 1.65, and 1.67 discovered by earlier workers were all found to be double or multiple; in addition, the system z/suba//subb//subs/=1.36 may be double. A constant splitting, Δz=0.0012, between adjacent redshifts, corresponding to 141plus-or-minus9 km s-1 in velocity, occurs at least seven times. The origin of this splitting, which also occurs in the quasars Markarian 132 and Ton 1530, is not understood. It almost corresponds, however, to the splitting between Lα, lambda1215.67 and the nearby line lambda1215.14 of He II. This amounts to 130.8 km s-1. Most of the absorption lines are unresolved and have widths corresponding to velocity spreads of less than 50 km s-1 in the rest frames of the absorbing clouds. There is evidence for absorption line-locking involving superpositions of the lines of the C IV resonance doublet in nearby redshift systems

  16. 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.

  17. Atomic transition frequencies, isotope shifts, and sensitivity to variation of the fine structure constant for studies of quasar absorption spectra

    CERN Document Server

    Berengut, J C; Flambaum, V V; King, J A; Kozlov, M G; Murphy, M T; Webb, J K

    2010-01-01

    Theories unifying gravity with other interactions suggest spatial and temporal variation of fundamental "constants" in the Universe. A change in the fine structure constant, alpha, could be detected via shifts in the frequencies of atomic transitions in quasar absorption systems. Recent studies using 140 absorption systems from the Keck telescope and 153 from the Very Large Telescope, suggest that alpha varies spatially. That is, in one direction on the sky alpha seems to have been smaller at the time of absorption, while in the opposite direction it seems to have been larger. To continue this study we need accurate laboratory measurements of atomic transition frequencies. The aim of this paper is to provide a compilation of transitions of importance to the search for alpha variation. They are E1 transitions to the ground state in several different atoms and ions, with wavelengths ranging from around 900 - 6000 A, and require an accuracy of better than 10^{-4} A. We discuss isotope shift measurements that are...

  18. On variations in the fine-structure constant and limits on AGB pollution of quasar absorption systems

    CERN Document Server

    Fenner, Y; Gibson, B K

    2005-01-01

    At redshifts z_abs < 2, quasar absorption-line constraints on space-time variations in the fine-structure constant, alpha, rely on the comparison of MgII and FeII transition wavelengths. One potentially important uncertainty is the relative abundance of Mg isotopes in the absorbers which, if different from solar, can cause spurious shifts in the measured wavelengths and, therefore, alpha. Here we explore chemical evolution models with enhanced populations of intermediate-mass (IM) stars which, in their asymptotic giant branch (AGB) phase, are thought to be the dominant factories for heavy Mg isotopes at the low metallicities typical of quasar absorption systems. By design, these models partially explain recent Keck/HIRES evidence for a smaller alpha in z_abs < 2 absorption clouds than on Earth. However, such models also over-produce N, violating observed abundance trends in high-z_abs damped Lyman-alpha systems (DLAs). Our results do not support the recent claim of Ashenfelter, Mathews & Olive (2004...

  19. The VLBI structure of radio-loud Broad Absorption Line quasars

    Science.gov (United States)

    Liu, Y.; Jiang, D. R.; Gu, M.

    2016-02-01

    The nature and origin of Broad Absorption Line (BAL) quasars and their relationship to non-BAL quasars are an open question. The BAL quasars are probably normal quasars seen along a particular line of sight. Alternatively, they are young or recently refueled. The high resolution radio morphology of BAL quasars is very important to understand the radio properties of BAL quasars. We present VLBA observations at L and C bands for a sample of BAL quasars. The observations will help us to explore the VLBI radio properties, and distinguish the present models of explaining BAL phenomena.

  20. Branched isomeric 1,2,3-triazolium-based ionic liquids: new insight into structure-property relationships.

    Science.gov (United States)

    Lartey, M; Meyer-Ilse, J; Watkins, J D; Roth, E A; Bowser, S; Kusuma, V A; Damodaran, K; Zhou, X; Haranczyk, M; Albenze, E; Luebke, D R; Hopkinson, D; Kortright, J B; Nulwala, H B

    2015-11-28

    A series of four isomeric 1,2,3-triazolium-based ionic liquids (ILs) with vary degree of branching were synthesized and characterized to investigate the effect of ion branching on thermal and physical properties of the resulting IL. It was found that increased branching led to a higher ionicity and higher viscosity. The thermal properties were also altered significantly and spectral changes in the near edge X-ray absorption fine structure (NEXAFS) spectra show that branching affects intermolecular interaction. While the ionicity and viscosity varying linearly with branching, the MDSC and NEXAFS measurements show that the cation shape has a stronger influence on the melting temperature and absorptive properties than the number of branched alkyl substituents. PMID:26486091

  1. Ferrocene-Substituted Naphthalenediimide with Broad Absorption and Electron-Transport Properties in the Segregated-Stack Structure.

    Science.gov (United States)

    Takai, Atsuro; Sakamaki, Daisuke; Seki, Shu; Matsushita, Yoshitaka; Takeuchi, Masayuki

    2016-05-23

    A new naphthalenediimide (NDI) molecule, where two ferrocene (Fc) units were directly attached to both imide nitrogens (Fc-NDI-Fc), was synthesized. The Fc units provide high crystallinity to Fc-NDI-Fc with good solubility to conventional organic solvents. The Fc units also work as electron-donating substituents, in contrast to the electron-deficient NDI unit, resulting in broad charge-transfer absorption of Fc-NDI-Fc from the UV region to 1500 nm in the solid state. The crystal structure analysis revealed that Fc-NDI-Fc formed a segregated-stack structure. The DFT calculation based on the crystal structure showed that the NDI π-orbitals extended over two axes. The extended π-network of the NDI units led to the electron-transport properties of Fc-NDI-Fc, which was confirmed using a flash-photolysis time-resolved microwave conductivity technique. PMID:27061109

  2. Optical and structural properties of plasma-treated Cordyceps bassiana spores as studied by circular dichroism, absorption, and fluorescence spectroscopy

    Science.gov (United States)

    Lee, Geon Joon; Sim, Geon Bo; Choi, Eun Ha; Kwon, Young-Wan; Kim, Jun Young; Jang, Siun; Kim, Seong Hwan

    2015-01-01

    To understand the killing mechanism of fungal spores by plasma treatment, the optical, structural, and biological properties of the insect pathogenic fungus Cordyceps bassiana spores were studied. A nonthermal atmospheric-pressure plasma jet (APPJ) was used to treat the spores in aqueous solution. Optical emission spectra of the APPJ acquired in air indicated emission peaks corresponding to hydroxyl radicals and atomic oxygen. When the APPJ entered the aqueous solution, additional reactive species were derived from the interaction of plasma radicals with the aqueous solution. Fluorescence and absorption spectroscopy confirmed the generation of hydroxyl radicals and hydrogen peroxide in the plasma-activated water (PAW). Spore counting showed that plasma treatment significantly reduced spore viability. Absorption spectroscopy, circular dichroism (CD) spectroscopy, and agarose gel electrophoresis of the DNA extracted from plasma-treated spores showed a reduction in spore DNA content. The magnitude of the dip in the CD spectrum was lower in the plasma-treated spores than in the control, indicating that plasma treatment causes structural modifications and/or damage to cellular components. Tryptophan fluorescence intensity was lower in the plasma-treated spores than in the control, suggesting that plasma treatment modified cell wall proteins. Changes in spore viability and DNA content were attributed to structural modification of the cell wall by reactive species coming from the APPJ and the PAW. Our results provided evidence that the plasma radicals and the derived reactive species play critical roles in fungal spore inactivation.

  3. 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.

  4. Time-variability of the fine-structure constant expected from the Oklo constraint and the QSO absorption lines

    CERN Document Server

    Fujii, Y

    2003-01-01

    The data from the QSO absorption lines indicating a nonzero time-variability of the fine-structure constant has been re-analyzed on the basis of a "damped-oscillator" fit, as motivated by the same type of behavior of a scalar field, dilaton, which mimics a cosmological constant to understand the accelerating universe. We find nearly as good fit to the latest data as the simple weighted mean. In this way, we offer a way to fit the more stringent result from the Oklo phenomenon, as well.

  5. Time-variability of the fine-structure constant expected from the Oklo constraint and the QSO absorption lines

    Science.gov (United States)

    Fujii, Yasunori

    2003-10-01

    The data from the QSO absorption lines indicating a nonzero time-variability of the fine-structure constant has been re-analyzed on the basis of a ``damped-oscillator'' fit, as motivated by the same type of behavior of a scalar field, dilaton, which mimics a cosmological constant to understand the accelerating universe. We find nearly as good fit to the latest data as the simple weighted mean. In this way, we offer a way to fit the more stringent result from the Oklo phenomenon, as well.

  6. 100-picosecond time-resolved X-ray absorption fine structure of FeII(1,10-phenanthroline)3

    International Nuclear Information System (INIS)

    Studying photo-induced molecular dynamics in liquid with sub-nanosecond time-resolution and sub-Angstrom spatial resolution gives information for understanding fundamental chemical process in the photo-induced cooperative phenomena of molecular systems and also for developing new materials and devices. Here, we present time-resolved X-ray absorption fine structure on the spin-crossover complex FeII tris-(1,10-phenanthroline) dissolved in aqueous solution. We utilized femtosecond laser at 400nm pulse for excitation and 100ps X-ray pulse for probe.

  7. 100-picosecond time-resolved X-ray absorption fine structure of FeII(1,10-phenanthroline)3

    Science.gov (United States)

    Sato, Tokushi; Nozawa, Shunsuke; Ichiyanagi, Kouhei; Tomita, Ayana; Ichikawa, Hirohiko; Chollet, Matthieu; Fujii, Hiroshi; Adachi, Shin-ichi; Koshihara, Shin-ya

    2009-02-01

    Studying photo-induced molecular dynamics in liquid with sub-nanosecond time-resolution and sub-Angstrom spatial resolution gives information for understanding fundamental chemical process in the photo-induced cooperative phenomena of molecular systems and also for developing new materials and devices. Here, we present time-resolved X-ray absorption fine structure on the spin-crossover complex FeII tris-(1,10-phenanthroline) dissolved in aqueous solution. We utilized femtosecond laser at 400nm pulse for excitation and 100ps X-ray pulse for probe.

  8. Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes

    Science.gov (United States)

    Li, Xin; Hua, Weijie; Wang, Bo-Yao; Pong, Way-Faung; Glans, Per-Anders; Guo, Jinghua; Luo, Yi

    2016-08-01

    Doping is an efficient way to open the zero band gap of graphene. The control of the dopant domain size allows us to tailor the electronic structure and the properties of the graphene. We have studied the electronic structure of boron nitride doped graphenes with different domain sizes by simulating their near-edge X-ray absorption fine structure (NEXAFS) spectra at the N K-edge. Six different doping configurations (five quantum dot type and one phase-separated zigzag-edged type) were chosen, and N K-edge NEXAFS spectra were calculated with large truncated cluster models by using the density functional theory with hybrid functional and the equivalent core hole approximation. The opening of the band gap as a function of the domain size is revealed. We found that nitrogens in the dopant boundary contribute a weaker, red-shifted π* peak in the spectra as compared to those in the dopant domain center. The shift is related to the fact that these interfacial nitrogens dominate the lowest conduction band of the system. Upon increasing the domain size, the ratio of interfacial atom decreases, which leads to a blue shift of the π* peak in the total NEXAFS spectra. The spectral evolution agrees well with experiments measured at different BN-dopant concentrations and approaches to that of a pristine h-BN sheet.

  9. Effect of damage on the energy absorption of prismatic thin-walled polymer composite structures

    Energy Technology Data Exchange (ETDEWEB)

    Warrior, N.A.; Ribeaux, M. [School of Mechanical, Materials, Mfg. Engineering and Management, Univ. of Nottingham, Nottingham (United Kingdom)

    2003-07-01

    This paper investigates the effect of three types of simulated damage on the specific energy absorption (SEA) under axial crushing of square section E-glass/polyester composite tubes. Damage was simulated by through-drilled holes of various sizes, by delaminations of different sizes and by zones of out-of-plane impact damage created using a hemispherical tup driven at different energy levels. Also, in order to increase tolerance to out-of-plane impact damage, a thermoplastic interleaf was moulded into a number of samples. Tube samples were crushed axially at quasi-static (5 mm/min) and impact (5 ms{sup -1}) rates. SEA was seen to be strongly influenced by loading rate and significant reductions in SEA were seen as rate increased. Below a certain threshold damage level (or size) there was no effect on the SEA. Above this threshold, the damage triggered unstable failure - leading to greatly reduced energy absorption capability. The threshold level was seen to be dependent on damage type, damage level and test rate and a significant improvement in damage tolerance was seen as the loading rate increased. The SEA for thermoplastic interleaf samples was reduced, but became independent of rate. (orig.)

  10. The Sizes and Kinematic Structure of Absorption Systems Towards the Lensed Quasar APM08279+5255

    CERN Document Server

    Ellison, S L; Pettini, M; Lewis, G F; Aracil, B; Petitjean, P; Srianand, R; Ellison, Sara L.; Ibata, Rodrigo; Pettini, Max; Lewis, Geraint F.; Aracil, Bastien; Petitjean, Patrick

    2003-01-01

    We have obtained spatially resolved spectra of the z=3.911 triply imaged QSO APM08279+5255 using the Space Telescope Imaging Spectrograph (STIS) on board the Hubble Space Telescope (HST). We study the line of sight equivalent width (EW) differences and velocity shear of high and low ionization absorbers (including a damped Lyman alpha [DLA] system identified in a spatially unresolved ground based spectrum) in the three lines of sight. We find that high ionization systems (primarily CIV absorbers) do not exhibit strong EW variations on scales 80%) over kpc scales. A minimum radius for strong (EW > 0.3 A) MgII systems of > 1.4 kpc is inferred from absorption coincidences in all lines of sight. For weak MgII absorbers (EW < 0.3 A), a maximum likelihood analysis indicates a most probable coherence scale of 2.0 kpc for a uniform spherical geometry, with 95% confidence limits ranging between 1.5 and 4.4 kpc. Finally, for systems with weak absorption that can be confidently converted to column densities, we find...

  11. Optical absorption, photoluminescence and structural analysis of CdS quantum dots in weak confinement

    Science.gov (United States)

    Mishra, Rakesh K.; Vedeshwar, A. G.; Tandon, R. P.

    2014-02-01

    The diffusion-controlled growth of CdS quantum dots (QDs) dispersed in a silicate glass matrix was investigated. It was found that the size of CdS QDs can be controlled by either heat treatment at various temperatures for a fixed duration or varying times at a constant temperature. Pastel yellow colored glass samples were obtained due to the presence of CdS petite crystals. X-ray diffraction (XRD) was used for determining the average dot size which varied from 3.8 to 30 nm. The typical quantum confinement effect was clearly observed from the blue shift measured in the optical absorption edge with decreasing dot size in the absorption spectroscopy. The band gap of CdS QDs ranges from 2.41 to 2.82 eV. Measured photoluminescence (PL) at an excitation wavelength of 350 nm showed the red shift of emission wavelength with increasing thermal treatment time and temperature in agreement with the increasing dot sizes. The half-width of PL spectra seems to indicate qualitatively the size distribution of dots and is consistent with the treatment parameters.

  12. Electronic structure and room temperature ferromagnetism of C doped TiO2

    Science.gov (United States)

    Ablat, Abduleziz; Wu, Rong; Mamat, Mamatrishat; Ghupur, Yasin; Aimidula, Aimierding; Bake, Muhammad Ali; Gholam, Turghunjan; Wang, Jiaou; Qian, Haijie; Wu, Rui; Ibrahim, Kurash

    2016-10-01

    C-doped TiO2 nanoparticles were successfully synthesized using a simple hydrothermal synthesis method. After this preparation, a portion of the samples were annealed separately in air on the one hand, and in argon on the other, and another portion remained untreated. The results of X-ray diffraction show that the untreated samples primarily display anatase and rutile structures. However, after annealing, the samples displayed the rutile structure only. The Ti K-edge and L-edge Near Edge X-ray Absorption Fine Structure analyses clearly show that C atoms were successfully incorporated into the TiO2 host lattice. All doped samples exhibit ferromagnetism at room temperature. The saturation magnetization (Ms) and coercive fields (Hc) tend to decrease after the samples are annealed in argon and in air. The maximum Ms of the untreated samples was approximately 0.038 emu/g.

  13. 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

  14. SiO2/bi-layer GZO/Ag structures for near-infrared broadband wide-angle perfect absorption

    Science.gov (United States)

    Zhu, Chaoting; Li, Jia; Yang, Ye; Huang, Jinhua; Lu, Yuehui; Zhao, Xunna; Tan, Ruiqin; Dai, Ning; Song, Weijie

    2016-10-01

    In this work, near-infrared (NIR) perfect absorbers with a silicon dioxide (SiO2)/gallium-doped zinc oxide (GZO)/silver (Ag) multi-layer structure were designed and experimentally demonstrated. The results show that a broadband perfect absorption (PA) from 1.24 µm to 1.49 µm was achieved by adopting bi-layer GZO thin films with different carrier concentrations. This absorption remained higher than 97% for incident angles up to 60°. The perfect NIR absorber reported here has a simple structure as well as broadband and wide-angle absorption features, which is promising for practical applications.

  15. Mechanisms of mercury removal by biochars produced from different feedstocks determined using X-ray absorption spectroscopy.

    Science.gov (United States)

    Liu, Peng; Ptacek, Carol J; Blowes, David W; Landis, Richard C

    2016-05-01

    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 SO4(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. PMID:26844404

  16. Local structure studies of Fe2TeO6 using x-ray absorption spectroscopy

    Science.gov (United States)

    Singh, Harishchandra; Yadav, A. K.

    2016-05-01

    In the present study, we have performed EXAFS measurements on powder samples of Fe2TeO6 (FTO) to probe the local structure surrounding at the Fe site. The structural parameters (atomic coordination and lattice parameters) of FTO used for simulation of theoretical EXAFS spectra of the samples have been obtained from Rietveld refined structure on synchrotron X-ray Diffraction (SXRD) data. Quite similar and satisfactory structural parameters have been obtained from both the study, indicating goodness of synchrotron structural analysis over EXAFS analysis. SXRD and EXAFS results shows absence of any secondary phase proves current synthesis superior over reported techniques.

  17. Local Structure and Electrical Performance of Pulsed Laser Deposited CdTe/CdS Thin-Film Solar Cells

    Science.gov (United States)

    Nabizadeh, Arya; Lesinski, Darren; Cerqueira, Luis; Sahiner, Mehmet; Sahiner-Amscl Team

    2015-03-01

    The photovoltaic thin films of CdS/CdTe were prepared by pulsed laser deposition (PLD) on indium tin oxide (ITO) coated glass. The local structural variations in the thin films around Cd atom upon variations in the thin film growth parameters were investigated by X-ray absorption near-edge spectroscopy (XANES) and extended X-ray absorption fine-structure spectroscopy (EXAFS) and x-ray diffraction. X-ray absorption spectroscopy measurements were performed at the National Synchrotron Light Source of Brookhaven National Laboratory. The effect of the thicknesses of the CdS and CdTe layers, laser energy and the substrate temperature on the local crystal structure and coordination around the Cd atoms were investigated through quantitative multiple scattering analysis and modeling of the x-ray absorption spectroscopy data. The induced local structural modifications upon varying synthesis conditions are correlated with the electrical performance of these photovoltaic thin-films. The quantitative multiple scattering analyses and modeling of X-ray absorption spectroscopy data revealed the local environment around the Cd atoms are highly sensitive to thin film deposition parameters and the variations of the Cd local structure influences interface quality consequently, affect the electrical performance of these photovoltaic thin films. This work is supported by NSF Award #:DMI-0420952 and Research Corporation Award #:CC6405 and New Jersey Space Grant Consortium.

  18. Modeling of water absorption induced cracks in resin-based composite supported ceramic layer structures.

    Science.gov (United States)

    Huang, Min; Thompson, V P; Rekow, E D; Soboyejo, W O

    2008-01-01

    Cracking patterns in the top ceramic layers of the modeled dental multilayers with polymer foundation are observed when they are immersed in water. This article developed a model to understand this cracking mechanism. When water diffuses into the polymer foundation of dental restorations, the foundation will expand; as a result, the stress will build up in the top ceramic layer because of the bending and stretching. A finite element model based on this mechanism is built to predict the stress build-up and the slow crack growth in the top ceramic layers during the water absorption. Our simulations show that the stress build-up by this mechanism is high enough to cause the cracking in the top ceramic layers and the cracking patterns predicted by our model are well consistent with those observed in experiments on glass/epoxy/polymer multilayers. The model is then used to discuss the life prediction of different dental ceramics. PMID:17497681

  19. Resonant absorption of ultrasonic waves in superconductors with moving vortex structure

    International Nuclear Information System (INIS)

    Equations describing interaction of ultrasonic waves with a moving vortex structure were derived. The addition to attenuation factor and relative change in velocity of longitudinal ultrasonic waves induced by the interaction were found. It proved that anomalous attenuation appears at a rate of the vortex structure movement V equal to half of velocity of the longitudinal ultrasonic wave propagating in the direction of the vortex structure movement. It is shown that in the vortex structure a slightly attenuating mode is present, its propagation rate 2V, which is responsible for the anomalous attenuation of longitudinal ultrasonic waves

  20. 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.

  1. Fine structures in the optical absorption spectra of photochemical silver in silver halides? A call for further research

    CERN Document Server

    Georgiev, Mladen

    2007-01-01

    A survey is presented of the work done so far to check earlier claims that a fine structure may be observed to occur under certain circumstances in the impurity spectral range of the optical absorption spectra of silver halides following photostimulation in the intrinsic range. This structure, associated with the photochemical formation of silver specks, has been questioned over the years. We now weigh carefully the experimental evidence on the silver halides against a background of similar data on the alkali halides, where competing processes run slower. We come to the conclusion that present day advances in experimental techniques may be quite adequate for providing a solid experimental basis to solve the problem unambiguously.

  2. Sensitivity of absorption spectra to surface segregation in InGaN/GaN quantum well structures

    International Nuclear Information System (INIS)

    We investigate the influence of the indium surface segregation on absorption spectra in InGaN/GaN quantum well structures having different indium amount. Results of the mathematical modeling show that such influence is more pronounced in quantum well structures with high indium amounts. The origin of this effect is related to the interplay between the indium surface segregation and internal electrostatic fields. Our theoretical analysis is performed using semiconductor Bloch equations within the Hartree-Fock approximation including into consideration excitonic effects. Results of the global sensitivity analysis evidence that the influence of the indium surface segregation is less than one order of magnitude in comparison with the impact of the quantum-well width and indium molar fraction. Also, the influence of the indium surface segregation is not the same for each interface of the quantum well

  3. Extended X-ray absorption fine structure of the [Fe]-hydrogenase Hmd active site

    Energy Technology Data Exchange (ETDEWEB)

    Salomone-Stagni, Marco; Meyer-Klaucke, Wolfram [European Molecular Biology Laboratory (EMBL), Outstation Hamburg, Notkestr. 85, 22603 Hamburg (Germany); Vogt, Sonja; Shima, Seigo, E-mail: wolfram@embl-hamburg.d [Max-Planck-Institut fuer terrestrische Mikrobiologie, Karl-von-Frisch-Strasse, D-35043 Marburg (Germany)

    2009-11-15

    Hydrogenases are enzymes that catalyze the reversible oxidation of molecular hydrogen. Although their structure and catalytic mechanism are of considerable applied interest as models for the development of efficient catalysts for hydrogen fueled processes, the understanding of how hydrogenases react with H{sub 2} is only in its infancy. Two of the three known types of hydrogenases are iron-sulfur proteins that contain a dinuclear metal center, either [NiFe] or [FeFe]. In contrast, [Fe]-hydrogenase is the only mononuclear hydrogenase and thus a perfect system for studying the structural and electronic determinants of these enzymes. Here we summarize recent improvements in modeling based on the EXAFS signal and the geometric structure of this metalloenzyme in its as isolated or reconstituted form. The individual contributions to the EXAFS resulting in two different structural models are presented and discussed. Inspired by the new crystal structure, we show an advanced EXAFS model for the enzyme from Methanothermobacter marburgensis.

  4. Large Scale Structure in Absorption: Gas within and around Galaxy Voids

    CERN Document Server

    Tejos, Nicolas; Crighton, Neil H M; Theuns, Tom; Altay, Gabriel; Finn, Charles W

    2012-01-01

    We investigate the properties of the HI Ly-a absorption systems (Ly-a forest) within and around galaxy voids at z99% c.l.) of Ly-a systems at the edges of galaxy voids with respect to a random distribution, on ~5 h^{-1} Mpc scales. We find no significant difference in the number of systems inside voids with respect to the random expectation. We report differences between both column density (N_{HI}) and Doppler parameter (b_{HI}) distributions of Ly-a systems found inside and at the edge of galaxy voids at the >98% and >90% c.l. respectively. Low density environments (voids) have smaller values for both N_{HI} and b_{HI} than higher density ones (edges of voids). These trends are theoretically expected and also found in GIMIC, a state-of-the-art hydrodynamical simulation. Our findings are consistent with a scenario of at least three types of Ly-alpha: (1) containing embedded galaxies and so directly correlated with galaxies (referred as `halo-like'), (2) correlated with galaxies only because they lie in the s...

  5. Small-scale structure in the interstellar medium: time-varying interstellar absorption towards {\\kappa} Velorum

    CERN Document Server

    Smith, Keith T; Cordiner, Martin A; Sarre, Peter J; Smith, Arfon M; Bell, Tom A; Viti, Serena

    2012-01-01

    Ultra-high spectral resolution observations of time-varying interstellar absorption towards {\\kappa} Vel are reported, using the Ultra-High Resolution Facility on the Anglo-Australian Telescope. Detections of interstellar Ca I, Ca II, K I, Na I and CH are obtained, whilst an upper limit on the column density is reported for C_2. The results show continued increases in column densities of K I and Ca I since observations ~ 4 yr earlier, as the transverse motion of the star carried it ~ 10 AU perpendicular to the line of sight. Line profile models are fitted to the spectra and two main narrow components (A & B) are identified for all species except CH. The column density N(K I) is found to have increased by 82 +10-9 % between 1994 and 2006, whilst N(Ca I) is found to have increased by 32 +- 5 % over the shorter period of 2002-2006. The line widths are used to constrain the kinetic temperature to T_k,A 7 * 10^3 cm^-3 and n_B > 2 * 10^4 cm^-3. Calcium depletions are estimated from the Ca I / K I ratio. Compar...

  6. Structural, electronic and magnetic properties of Er implanted ZnO thin films

    Science.gov (United States)

    Murmu, P. P.; Kennedy, J.; Ruck, B. J.; Leveneur, J.

    2015-09-01

    We report the structural, electronic and magnetic properties of Er implanted and annealed ZnO thin films. The effect of annealing in oxygen-deficient and oxygen-rich conditions was investigated. Rutherford backscattering spectrometry results revealed that the Er atoms are located at the implantation depth of around 13 nm, and annealing conditions had no adverse effect on the Er concentration in the layer. Raman spectroscopy results showed peak related to E2(high) mode of ZnO indicating enhanced crystalline quality of the Er implanted and annealed ZnO films. X-ray absorption near edge spectroscopy results demonstrated pre-edge features in O K-edge which are attributed to the structural defects in the films. Room temperature magnetic ordering was observed in Er implanted and annealed films, and is mainly assigned to the intrinsic defects in ZnO.

  7. Structural, electronic and magnetic properties of Er implanted ZnO thin films

    Energy Technology Data Exchange (ETDEWEB)

    Murmu, P.P. [National Isotope Centre, GNS Science, PO Box 31312, Lower Hutt 5010 (New Zealand); The MacDiarmid Institute for Advanced Materials and Nanotechnology, PO Box 600, Wellington 6140 (New Zealand); Kennedy, J., E-mail: J.Kennedy@gns.cri.nz [National Isotope Centre, GNS Science, PO Box 31312, Lower Hutt 5010 (New Zealand); The MacDiarmid Institute for Advanced Materials and Nanotechnology, PO Box 600, Wellington 6140 (New Zealand); Ruck, B.J. [The MacDiarmid Institute for Advanced Materials and Nanotechnology, PO Box 600, Wellington 6140 (New Zealand); Leveneur, J. [National Isotope Centre, GNS Science, PO Box 31312, Lower Hutt 5010 (New Zealand)

    2015-09-15

    We report the structural, electronic and magnetic properties of Er implanted and annealed ZnO thin films. The effect of annealing in oxygen-deficient and oxygen-rich conditions was investigated. Rutherford backscattering spectrometry results revealed that the Er atoms are located at the implantation depth of around 13 nm, and annealing conditions had no adverse effect on the Er concentration in the layer. Raman spectroscopy results showed peak related to E{sub 2}(high) mode of ZnO indicating enhanced crystalline quality of the Er implanted and annealed ZnO films. X-ray absorption near edge spectroscopy results demonstrated pre-edge features in O K-edge which are attributed to the structural defects in the films. Room temperature magnetic ordering was observed in Er implanted and annealed films, and is mainly assigned to the intrinsic defects in ZnO.

  8. Photodegradation of the electronic structure of PCBM and C60 films in air

    Science.gov (United States)

    Anselmo, Ana S.; Dzwilewski, Andrzej; Svensson, Krister; Moons, Ellen

    2016-05-01

    Fullerenes are common electron acceptors in organic solar cells. Here the photostability in air of the electronic structures of spin-coated PCBM ([6,6]-phenyl-C61-butyric acid methyl ester) and evaporated C60 films are studied using ultraviolet photoelectron spectroscopy (UPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. After exposing these materials in air to simulated sunlight, the filled and empty molecular orbitals are strongly altered, indicating that the conjugated π-system of the C60-cage has degraded. Even a few minutes in normal lab light induces changes. These results stress the importance of protecting fullerene-based films from light and air during processing, operation, and storage.

  9. Structural, electronic and magnetic properties of Er implanted ZnO thin films

    International Nuclear Information System (INIS)

    We report the structural, electronic and magnetic properties of Er implanted and annealed ZnO thin films. The effect of annealing in oxygen-deficient and oxygen-rich conditions was investigated. Rutherford backscattering spectrometry results revealed that the Er atoms are located at the implantation depth of around 13 nm, and annealing conditions had no adverse effect on the Er concentration in the layer. Raman spectroscopy results showed peak related to E2(high) mode of ZnO indicating enhanced crystalline quality of the Er implanted and annealed ZnO films. X-ray absorption near edge spectroscopy results demonstrated pre-edge features in O K-edge which are attributed to the structural defects in the films. Room temperature magnetic ordering was observed in Er implanted and annealed films, and is mainly assigned to the intrinsic defects in ZnO

  10. Effects of Organic Molecules with Different Structures and Absorption Bandwidth on Modulating Photoresponse of MoS2 Photodetector.

    Science.gov (United States)

    Huang, Yanmin; Zheng, Wei; Qiu, Yunfeng; Hu, PingAn

    2016-09-01

    Organic dye molecules possessing modulated optical absorption bandwidth and molecular structures can be utilized as sensitizing species for the enhancement of photodetector performance of semiconductor via photoinduced charge transfer mechanism. MoS2 photodetector were modified by drop-casting of methyl orange (MO), rhodamine 6G (R6G), and methylene blue (MB) with different molecular structures and extinction coefficients, and enhanced photodetector performance in terms of photocurrent, photoresponsity, photodetectivity, and external quantum efficiency were obtained after modification of MO, R6G, and MB, respectively. Furthermore, dyes showed different modulating abilities for photodetector performance after combination with MoS2, mainly due to the variation of molecular structures and optical absorption bandwidth. Among tested dyes, deposition of MB onto monolayer MoS2 grown by CVD resulted in photocurrent ∼20 times as high as pristine MoS2 due to favorable photoinduced charge transfer of photoexcited electrons from flat MB molecules to the MoS2 layer. Meanwhile, the corresponding photoresponsivity, photodetectivity, and an external quantum efficiency are 9.09 A W(1-), 2.2 × 10(11) Jones, 1729% at 610 nm, respectively. Photoinduced electron-transfer measurements of the pristine MoS2 and dye-modified MoS2 indicated the n-doping effect of dye molecules on the MoS2. Additionally, surface-enhanced Raman measurements also confirmed the direct correlation with charge transfer between organic dyes and MoS2 taking into account the chemically enhanced Raman scattering mechanism. Present work provides a new clue for the manipulation of high-performance of two-dimensional layered semiconductor-based photodetector via the combination of organic dyes.

  11. 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.

  12. 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. PMID:27355902

  13. Interfacial engineering of optical absorption in epitaxial LaCrO3-SrTiO3 superlattices

    Science.gov (United States)

    Comes, Ryan; Kaspar, Tiffany; Heald, Steve; Bowden, Mark; Chambers, Scott

    2015-03-01

    SrTiO3 (STO) is a wide-gap semiconductor well suited for photocatalytic H2 production due to the alignment of its band edges with the half-cell energies of the H2O redox reactions. However, the wide optical gap of STO (3.3 eV) makes the material an inefficient light absorber in the visible spectrum, preventing formation of electron-hole pairs needed for photocatalysis. Superlattice films comprised of alternating layers of band insulator SrTiO3 and Mott insulator LaCrO3 (LCO) have been theoretically predicted to offer intriguing optical properties due to the broken symmetry between the unoccupied Ti dxy and Ti dxz and dyz orbitals. In this work, we examine the properties of LCO-STO superlattices grown with various periodicities on (La,Sr)(Al,Ta)O3 (LSAT) (001) substrates using oxide molecular beam epitaxy. Films were characterized via in situ x-ray photoelectron spectroscopy to measure valence band structure and interfacial band bending. Polarized Ti and Cr K-edge x-ray absorption near edge spectroscopy was used to examine the bonding anisotropy. Spectroscopic ellipsometry measurements show the presence of interfacially-induced visible light absorption not found in either STO or LCO.

  14. 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.

  15. Rapid Mapping of Lithiation Dynamics in Transition Metal Oxide Particles with Operando X-ray Absorption Spectroscopy.

    Science.gov (United States)

    Nowack, Lea; Grolimund, Daniel; Samson, Vallerie; Marone, Federica; Wood, Vanessa

    2016-01-01

    Since the commercialization of lithium ion batteries (LIBs), layered transition metal oxides (LiMO2, where M = Co, Mn, Ni, or mixtures thereof) have been materials of choice for LIB cathodes. During cycling, the transition metals change their oxidation states, an effect that can be tracked by detecting energy shifts in the X-ray absorption near edge structure (XANES) spectrum. X-ray absorption spectroscopy (XAS) can therefore be used to visualize and quantify lithiation kinetics in transition metal oxide cathodes; however, in-situ measurements are often constrained by temporal resolution and X-ray dose, necessitating compromises in the electrochemistry cycling conditions used or the materials examined. We report a combined approach to reduce measurement time and X-ray exposure for operando XAS studies of lithium ion batteries. A highly discretized energy resolution coupled with advanced post-processing enables rapid yet reliable identification of the oxidation state. A full-field microscopy setup provides sub-particle resolution over a large area of battery electrode, enabling the oxidation state within many transition metal oxide particles to be tracked simultaneously. Here, we apply this approach to gain insights into the lithiation kinetics of a commercial, mixed-metal oxide cathode material, nickel cobalt aluminium oxide (NCA), during (dis)charge and its degradation during overcharge. PMID:26908198

  16. In situ examination of uranium contaminated soil particles by micro-X-ray absorption and micro-fluorescence spectroscopies

    International Nuclear Information System (INIS)

    Two complimentary spectroscopic techniques, X-ray absorption and fluorescence spectroscopy have been conducted at spatial scales of 1 to 25 μm on uranium contaminated soil sediments collected from two former nuclear materials processing facilities of the DOE: Fernald, OH and Savannah River Site, SC. A method of imbedding particles in a non-reactive Si polymer was developed such that individual particles could be examined before and after extraction with a wide range of chemicals typically used in sequential extraction techniques and others proposed for ex situ chemical intervention technologies. Using both the micro-X-ray fluorescence (XRF) and micro-X-ray Absorption Near Edge Structure (XANES) techniques, both elemental and oxidation state distribution maps were generated on individual particles before and following chemical extraction. XANES can determine the relative proportion of U(VI) and U(IV) in phases comprising individual particles before and after extraction and showed that greater than 85% of the uranium existed as hexavalent U(VI). Fluorescence spectra of contaminated particles containing mainly U(VI) revealed populations of uranyl hydroxide phases and demonstrated the relative efficacy and specificity of each extraction method. Correlation of XAS and fluorescence data at micron scales provides information of U oxidation state as well as chemical form in heterogeneous samples. (author)

  17. Effect of two kinds of iron drops on the discoloration, atomic absorption and structural changes of primary teeth enamel

    Directory of Open Access Journals (Sweden)

    Mehran M.

    2009-03-01

    Full Text Available "nBackground and Aim: Black staining after taking iron drops on the primary teeth is always concern of parents. There is not an exact explanation for the mechanism of iron black staining. The purpose of this study was to compare tooth discolorations, atomic absorption and structural changes of primary teeth enamel caused by two kinds of iron drops[ Kharazmi(Iran and Fer-in-sol(USA]. "nMaterials and Methods: In this ex-vivo study, 93 sound primary teeth in normal color range were divided into five groups. Two groups of samples were immersed into the Artificial Caries Challenge(ACC for two weeks before getting exposured to iron drops: Group 1 Control(NS: sound enamel teeth which were kept in Normal Saline environment(NS(13teeth. Group 2 (NS-KH: NS, kharazmi iron drop (20 teeth. Group 3 (ACC-KH: ACC, Kharazmi iron drop (20teeth. Group 4 (NS-F-in-S: NS, Fer-in-Sol iron drop (20teeth. Group 5 (ACC-F-in-S: ACC, Fer-in-Sol iron drop. Visual tooth discolorations were determined by a specialist in operative dentistry who was not aware of experimental groups. The iron concentration was measured by ICP system (Vista-pro, Australia and the structural changes were studied by SEM (Philips, Netherland. The data of discoloration were studied with Kruskal-Wallis test and multiple comparison using Bonferroni type test, and with the data of atomic absorption were studied with oneway ANOVA test and Tukey HSD test. "nResults: The discoloration in the teeth immersed into the ACC (ACC-KH, ACC-F-in-S was more severe than the sound enamel surface (NS-KH, NS-F-IN-S (p<0.001 and Kharazmi iron drop caused more discoloration in the teeth immersed into the ACC (p=0.018. The teeth immersed into the ACC, absorbed more iron than the sound enamel surface (p<0.001 and also the teeth immersed into the ACC absorbed more Kharazmi iron drop (p<0.001. In the Scanning Electron Microscopy study, at low magnification in the sound teeth the perikymata was arranged regular. At low

  18. Synthesis and water absorption transport mechanism of a pH-sensitive polymer network structured on vinyl-functionalized pectin.

    Science.gov (United States)

    Guilherme, Marcos R; Moia, Thais A; Reis, Adriano V; Paulino, Alexandre T; Rubira, Adley F; Mattoso, Luiz H C; Muniz, Edvani C; Tambourgi, Elias B

    2009-01-12

    Polysaccharide-structured copolymer hydrogel having excellent pH-sensitivity was developed from N,N-dimethylacrylamide (DMAc) and vinyl-functionalized Pectin (Pec). The Pec was vinyl-functionalized by way of chemical reaction with glycidyl metacrylate (GMA) in water under acidic and thermal stimuli. 13C NMR, 1H NMR, and FT-IR spectra revealed that the vinyl groups coming from the GMA were attached onto backbone of the polysaccharide. The hydrogels were obtained by polymerization of the Pec-vinyl with the DMAc. 13C-CP/MAS NMR and FTIR spectra confirmed that the gelling process occurred by way of the vinyl groups attached on Pec-vinyl backbone. The values of apparent swelling rate constant (k) decreased appreciably for pH greater than 6, demonstrating the swelling process of the hydrogel becomes slower at more alkaline conditions. There was an increase of diffusional exponent (n) with increasing pH of the surrounding liquid. This means the water absorption profile becomes more dependent on the polymer relaxation in basified swelling media. In this condition, a longer water absorption half-time (t1/2) was verified, suggesting the polymer relaxation mechanism of the hydrogel would have a considerable effect on the t1/2.

  19. High-precision limit on variation in the fine-structure constant from a single quasar absorption system

    CERN Document Server

    Kotuš, Srđan M; Carswell, Robert F

    2016-01-01

    The brightest southern quasar above redshift $z=1$, HE 0515$-$4414, with its strong intervening metal absorption-line system at $z_{abs}=1.1508$, provides a unique opportunity to precisely measure or limit relative variations in the fine-structure constant ($\\Delta\\alpha/\\alpha$). A variation of just $\\sim$3 parts per million (ppm) would produce detectable velocity shifts between its many strong metal transitions. Using new and archival observations from the Ultraviolet and Visual Echelle Spectrograph (UVES) we obtain an extremely high signal-to-noise ratio spectrum (peaking at S/N $\\approx250$ pix$^{-1}$). This provides the most precise measurement of $\\Delta\\alpha/\\alpha$ from a single absorption system to date, $\\Delta\\alpha/\\alpha=-1.42\\pm0.55_{\\rm stat}\\pm0.65_{\\rm sys}$ ppm, comparable with the precision from previous, large samples of $\\sim$150 absorbers. The largest systematic error in all (but one) previous similar measurements, including the large samples, was long-range distortions in the wavelengt...

  20. 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.

  1. Oxygen K-edge extended x-ray-absorption fine-structure studies of molecules containing oxygen and carbon atoms

    International Nuclear Information System (INIS)

    The absorption spectra of a group of selected molecules containing O: C bonds, carbon monoxide, carbon dioxide, carbonyl sulfide, acetone, ethanol, diethylether, tetrahydrofuran, and dioxane, have been recorded in a transmission mode in the energy region from 500 to 1000 eV. Earlier observation of extended x-ray-absorption fine structure (EXAFS) in some of these molecules is confirmed. A systematic analysis of the EXAFS spectra is performed. The results in both phase and amplitude show disagreement with the single-electron single-scattering theory with plane-wave approximation. The measured phase is systematically lower than the theory of Teo and Lee [J. Am. Chem. Soc. 101, 2815 (1979)] by about 0.7--1.5 rad, which may be significant in determining interatomic distances. The EXAFS amplitude function in the molecules containing oxygen-carbon single bonds also shows an appreciable deviation (decrease) in the first-neighbor backscattering from that predicted by theory and an increase in the second-neighbor backscattering at high-k values

  2. Optimized absorption of solar radiations in nano-structured thin films of crystalline silicon via a genetic algorithm

    Science.gov (United States)

    Mayer, Alexandre; Muller, Jérôme; Herman, Aline; Deparis, Olivier

    2015-08-01

    We developed a genetic algorithm to achieve optimal absorption of solar radiation in nano-structured thin films of crystalline silicon (c-Si) for applications in photovoltaics. The device includes on the front side a periodic array of inverted pyramids, with conformal passivation layer (a-Si:H or AlOx) and anti-reflection coating (SiNx). The device also includes on the back side a passivation layer (a-Si:H) and a flat reflector (ITO and Ag). The geometrical parameters of the inverted pyramids as well as the thickness of the different layers must be adjusted in order to maximize the absorption of solar radiations in the c-Si. The genetic algorithm enables the determination of optimal solutions that lead to high performances by evaluating only a reduced number of parameter combinations. The results achieved by the genetic algorithm for a 40μm thick c-Si lead to short-circuit currents of 37 mA/cm2 when a-Si:H is used for the front-side passivation and 39.1 mA/cm2 when transparent AlOx is used instead.

  3. Precise limits on cosmological variability of the fine-structure constant with zinc and chromium quasar absorption lines

    Science.gov (United States)

    Murphy, Michael T.; Malec, Adrian L.; Prochaska, J. Xavier

    2016-09-01

    The strongest transitions of Zn and Cr II are the most sensitive to relative variations in the fine-structure constant (Δα/α) among the transitions commonly observed in quasar absorption spectra. They also lie within just 40 Å of each other (rest frame), so they are resistant to the main systematic error affecting most previous measurements of Δα/α: long-range distortions of the wavelength calibration. While Zn and Cr II absorption is normally very weak in quasar spectra, we obtained high signal-to-noise, high-resolution echelle spectra from the Keck and Very Large Telescopes of nine rare systems where it is strong enough to constrain Δα/α from these species alone. These provide 12 independent measurements (three quasars were observed with both telescopes) at redshifts 1.0-2.4, 11 of which pass stringent reliability criteria. These 11 are all consistent with Δα/α = 0 within their individual uncertainties of 3.5-13 parts per million (ppm), with a weighted mean Δα/α = 0.4 ± 1.4stat ± 0.9sys ppm (1σ statistical and systematic uncertainties), indicating no significant cosmological variations in α. This is the first statistical sample of absorbers that is resistant to long-range calibration distortions (at the repeated across echelle orders of individual spectra.

  4. Precise limits on cosmological variability of the fine-structure constant with zinc and chromium quasar absorption lines

    CERN Document Server

    Murphy, Michael T; Prochaska, J Xavier

    2016-01-01

    The strongest transitions of Zn and CrII are the most sensitive to relative variations in the fine-structure constant ($\\Delta\\alpha/\\alpha$) among the transitions commonly observed in quasar absorption spectra. They also lie within just 40 \\AA\\ of each other (rest frame), so they are resistant to the main systematic error affecting most previous measurements of $\\Delta\\alpha/\\alpha$: long-range distortions of the wavelength calibration. While Zn and CrII absorption is normally very weak in quasar spectra, we obtained high signal-to-noise, high-resolution echelle spectra from the Keck and Very Large Telescopes of 9 rare systems where it is strong enough to constrain $\\Delta\\alpha/\\alpha$ from these species alone. These provide 12 independent measurements (3 quasars were observed with both telescopes) at redshifts 1.0--2.4, 11 of which pass stringent reliability criteria. These 11 are all consistent with $\\Delta\\alpha/\\alpha=0$ within their individual uncertainties of 3.5--13 parts per million (ppm), with a we...

  5. Probing local and electronic structure in Warm Dense Matter: single pulse synchrotron x-ray absorption spectroscopy on shocked Fe

    Science.gov (United States)

    Torchio, Raffaella; Occelli, Florent; Mathon, Olivier; Sollier, Arnaud; Lescoute, Emilien; Videau, Laurent; Vinci, Tommaso; Benuzzi-Mounaix, Alessandra; Headspith, Jon; Helsby, William; Bland, Simon; Eakins, Daniel; Chapman, David; Pascarelli, Sakura; Loubeyre, Paul

    2016-06-01

    Understanding Warm Dense Matter (WDM), the state of planetary interiors, is a new frontier in scientific research. There exists very little experimental data probing WDM states at the atomic level to test current models and those performed up to now are limited in quality. Here, we report a proof-of-principle experiment that makes microscopic investigations of materials under dynamic compression easily accessible to users and with data quality close to that achievable at ambient. Using a single 100 ps synchrotron x-ray pulse, we have measured, by K-edge absorption spectroscopy, ns-lived equilibrium states of WDM Fe. Structural and electronic changes in Fe are clearly observed for the first time at such extreme conditions. The amplitude of the EXAFS oscillations persists up to 500 GPa and 17000 K, suggesting an enduring local order. Moreover, a discrepancy exists with respect to theoretical calculations in the value of the energy shift of the absorption onset and so this comparison should help to refine the approximations used in models.

  6. A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy.

    Science.gov (United States)

    Waluyo, Iradwikanari; Nordlund, Dennis; Bergmann, Uwe; Schlesinger, Daniel; Pettersson, Lars G M; Nilsson, Anders

    2014-06-28

    X-ray absorption spectroscopy measured in transmission mode was used to study the effect of alkali and halide ions on the hydrogen-bonding (H-bonding) network of water. Cl(-) and Br(-) are shown to have insignificant effect on the structure of water while I(-) locally weakens the H-bonding, as indicated by a sharp increase of the main-edge feature in the x-ray absorption spectra. All alkali cations act as structure-breakers in water, weakening the H-bonding network. The spectral changes are similar to spectra of high density ices where the 2nd shell has collapsed due to a break-down of the tetrahedral structures, although here, around the ions, the breakdown of the local tetrahedrality is rather due to non-directional H-bonding to the larger anions. In addition, results from temperature-dependent x-ray Raman scattering measurements of NaCl solution confirm the H-bond breaking effect of Na(+) and the effect on the liquid as similar to an increase in temperature. PMID:24985653

  7. Structural characterization of vanadium oxide catalysts supported on nanostructured silica SBA-15 using X-ray absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    Walter Anke

    2010-02-01

    Full Text Available Abstract The local structure of vanadium oxide supported on nanostructured SiO2 (VxOy/SBA-15 was investigated by in situ X-ray absorption spectroscopy (XAS. Because the number of potential parameters in XAS data analysis often exceeds the number of "independent" parameters, evaluating the reliability and significance of a particular fitting procedure is mandatory. The number of independent parameters (Nyquist may not be sufficient. Hence, in addition to the number of independent parameters, a novel approach to evaluate the significance of structural fitting parameters in XAS data analysis is introduced. Three samples with different V loadings (i.e. 2.7 wt %, 5.4 wt %, and 10.8 wt % were employed. Thermal treatment in air at 623 K resulted in characteristic structural changes of the V oxide species. Independent of the V loading, the local structure around V centers in dehydrated VxOy/SBA-15 corresponded to an ordered arrangement of adjacent V2O7 units. Moreover, the V2O7 units were found to persist under selective oxidation reaction conditions.

  8. Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy.

    Science.gov (United States)

    Shelby, Megan L; Lestrange, Patrick J; Jackson, Nicholas E; Haldrup, Kristoffer; Mara, Michael W; Stickrath, Andrew B; Zhu, Diling; Lemke, Henrik T; Chollet, Matthieu; Hoffman, Brian M; Li, Xiaosong; Chen, Lin X

    2016-07-20

    Photoexcited Nickel(II) tetramesitylporphyrin (NiTMP), like many open-shell metalloporphyrins, relaxes rapidly through multiple electronic states following an initial porphyrin-based excitation, some involving metal centered electronic configuration changes that could be harnessed catalytically before excited state relaxation. While a NiTMP excited state present at 100 ps was previously identified by X-ray transient absorption (XTA) spectroscopy at a synchrotron source as a relaxed (d,d) state, the lowest energy excited state (J. Am. Chem. Soc., 2007, 129, 9616 and Chem. Sci., 2010, 1, 642), structural dynamics before thermalization were not resolved due to the ∼100 ps duration of the available X-ray probe pulse. Using the femtosecond (fs) X-ray pulses of the Linac Coherent Light Source (LCLS), the Ni center electronic configuration from the initial excited state to the relaxed (d,d) state has been obtained via ultrafast Ni K-edge XANES (X-ray absorption near edge structure) on a time scale from hundreds of femtoseconds to 100 ps. This enabled the identification of a short-lived Ni(I) species aided by time-dependent density functional theory (TDDFT) methods. Computed electronic and nuclear structure for critical excited electronic states in the relaxation pathway characterize the dependence of the complex's geometry on the electron occupation of the 3d orbitals. Calculated XANES transitions for these excited states assign a short-lived transient signal to the spectroscopic signature of the Ni(I) species, resulting from intramolecular charge transfer on a time scale that has eluded previous synchrotron studies. These combined results enable us to examine the excited state structural dynamics of NiTMP prior to thermal relaxation and to capture intermediates of potential photocatalytic significance. PMID:27286410

  9. 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)

    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

  10. Electron transfer during selenium reduction by iron surfaces in aqueous solution: High resolution X-ray absorption study

    Science.gov (United States)

    Kvashnina, K. O.; Butorin, S. M.; Cui, D.; Vegelius, J.; Puranen, A.; Gens, R.; Glatzel, P.

    2009-11-01

    We present a study of selenate (SeO42-) on an iron surface in ground water solution by X-ray absorption near-edge spectroscopy. Spectral sharpening is obtained by using the high energy resolution fluorescence detection technique that also efficiently suppresses the strong fluorescence signal from the Fe surface in the highly dilute samples (Se concentration < 3 ppm). We observe fully reduced Se on polished Fe surfaces while no changes are found for Se on oxidized Fe surface.

  11. Artificial intelligence applied to the automatic analysis of absorption spectra. Objective measurement of the fine structure constant

    CERN Document Server

    Bainbridge, Matthew B

    2016-01-01

    A new and fully-automated method is presented for the analysis of high-resolution absorption spectra (GVPFIT). The method has broad application but here we apply it specifically to the problem of measuring the fine structure constant at high redshift. For this we need objectivity and reproducibility. GVPFIT is also motivated by the importance of obtaining a large statistical sample of measurements of $\\Delta\\alpha/\\alpha$. Interactive analyses are both time consuming and complex and automation makes obtaining a large sample feasible. Three numerical methods are unified into one artificial intelligence process: a genetic algorithm that emulates the Darwinian processes of reproduction, mutation and selection, non-linear least-squares with parameter constraints (VPFIT), and Bayesian model averaging. In contrast to previous methodologies, which relied on a particular solution as being the most likely model, GVPFIT plus Bayesian model averaging derives results from a large set of models, and helps overcome systema...

  12. Warm gas at high redshift clues to gravitational structure formation from optical spectroscopy of Lyman $\\alpha$ absorption systems

    CERN Document Server

    Rauch, M

    1995-01-01

    We discuss the effects of gravitational collapse on the shape of absorption line profiles for low column density (log N(HI) < 14) Lyman Alpha forest clouds and argue by comparison with cosmological simulations that Lyman alpha forest observations show the signs of ongoing gravitational structure formation at high redshift. The departures of observed line profiles from thermal Voigt profiles (caused by bulk motion of infalling gas and compressional heating) are evident from the results of profile fitting as a correlation in velocity space among pairs of components with discrepant Doppler parameters. This correlation also allows us to qualitatively understand the meaning of the Doppler parameter - column density (b vs. N(HI)) diagram for intergalactic gas.

  13. Zinc cysteine active sites of metalloproteins: a density functional theory and x-ray absorption fine structure study.

    Science.gov (United States)

    Dimakis, Nicholas; Farooqi, Mohammed Junaid; Garza, Emily Sofia; Bunker, Grant

    2008-03-21

    Density functional theory (DFT) and x-ray absorption fine structure (XAFS) spectroscopy are complementary tools for the biophysical study of active sites in metalloproteins. DFT is used to compute XAFS multiple scattering Debye Waller factors, which are then employed in genetic algorithm-based fitting process to obtain a global fit to the XAFS in the space of fitting parameters. Zn-Cys sites, which serve important functions as transcriptional switches in Zn finger proteins and matrix metalloproteinases, previously have proven intractable by this method; here these limitations are removed. In this work we evaluate optimal DFT nonlocal functionals and basis sets for determining optimal geometries and vibrational densities of states of mixed ligation Zn(His)(4-n)(Cys)(n) sites. Theoretical results are compared to experimental XAFS measurements and Raman spectra from the literature and tabulated for use.

  14. Structure of collagen adsorbed on a model implant surface resolved by polarization modulation infrared reflection-absorption spectroscopy.

    Science.gov (United States)

    Brand, Izabella; Habecker, Florian; Ahlers, Michael; Klüner, Thorsten

    2015-03-01

    The polarization modulation infrared reflection-absorption spectra of collagen adsorbed on a titania surface and quantum chemical calculations are used to describe components of the amide I mode to the protein structure at a sub-molecular level. In this study, imino acid rich and poor fragments, representing the entire collagen molecule, are taken into account. The amide I mode of the collagen triple helix is composed of three absorption bands which involve: (i) (∼1690cm(-1)) the CO stretching modes at unhydrated groups, (ii) (1655-1673cm(-1)) the CO stretching at carbonyl groups at imino acids and glycine forming intramolecular hydrogen bonds with H atoms at both NH2 and, unusual for proteins, CH2 groups at glycine at a neighbouring chain and (iii) (∼1640cm(-1)) the CO stretching at carbonyl groups forming hydrogen bonds between two, often charged, amino acids as well as hydrogen bonds to water along the entire helix. The IR spectrum of films prepared from diluted solutions (c<50μgml(-1)) corresponds to solution spectra indicating that native collagen molecules interact with water adsorbed on the titania surface. In films prepared from solutions (c⩾50μgml(-1)) collagen multilayers are formed. The amide I mode is blue-shifted by 18cm(-1), indicating that intramolecular hydrogen bonds at imino acid rich fragments are weakened. Simultaneous red-shift of the amide A mode implies that the strength of hydrogen bonds at the imino acid poor fragments increases. Theoretically predicted distortion of the collagen structure upon adsorption on the titania surface is experimentally confirmed. PMID:25498816

  15. 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.

  16. Time-Resolved Pump-Probe X-ray Absorption Fine Structure Spectroscopy of Gaq3

    OpenAIRE

    Dicke, Benjamin

    2014-01-01

    Gallium(tris-8-hydroxyquinoline) (Gaq3) belongs to a class of metal organic compounds, usedas electron transport layer and emissive layer in organic light emitting diodes. Many researchactivities have concentrated on the optical and electronic properties, especially of the homologuemolecule aluminum(tris-8-hydroxyquinoline) (Alq3). Knowledge of the first excited state S1structure of these molecules could provide deeper insight into the processes involved into the operationof electronic device...

  17. High resolution simulations of energy absorption in dynamically loaded cellular structures

    Science.gov (United States)

    Winter, R. E.; Cotton, M.; Harris, E. J.; Eakins, D. E.; McShane, G.

    2016-04-01

    Cellular materials have potential application as absorbers of energy generated by high velocity impact. CTH, a Sandia National Laboratories Code which allows very severe strains to be simulated, has been used to perform very high resolution simulations showing the dynamic crushing of a series of two-dimensional, stainless steel metal structures with varying architectures. The structures are positioned to provide a cushion between a solid stainless steel flyer plate with velocities ranging from 300 to 900 m/s, and an initially stationary stainless steel target. Each of the alternative architectures under consideration was formed by an array of identical cells each of which had a constant volume and a constant density. The resolution of the simulations was maximised by choosing a configuration in which one-dimensional conditions persisted for the full period over which the specimen densified, a condition which is most readily met by impacting high density specimens at high velocity. It was found that the total plastic flow and, therefore, the irreversible energy dissipated in the fully densified energy absorbing cell, increase (a) as the structure becomes more rodlike and less platelike and (b) as the impact velocity increases. Sequential CTH images of the deformation processes show that the flow of the cell material may be broadly divided into macroscopic flow perpendicular to the compression direction and jetting-type processes (microkinetic flow) which tend to predominate in rod and rodlike configurations and also tend to play an increasing role at increased strain rates. A very simple analysis of a configuration in which a solid flyer impacts a solid target provides a baseline against which to compare and explain features seen in the simulations. The work provides a basis for the development of energy absorbing structures for application in the 200-1000 m/s impact regime.

  18. 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 (time-resolved studies. Here we show that, despite the inherent instabilities of 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...

  19. In-situ structural investigation of non-stoichiometric HfO{sub 2-x} films using quick-scanning extended X-ray absorption fine structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Milias, E-mail: milias.liu@pc.rwth-aachen.de [Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52056 Aachen (Germany); JARA — Fundamentals of Future Information Technologies (Germany); Leichtweiß, Thomas; Janek, Jürgen [Institute of Physical Chemistry, Justus-Liebig-University Giessen, Heinrich-Buff-Ring 58, 35392 Giessen (Germany); Martin, Manfred [Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52056 Aachen (Germany); JARA — Fundamentals of Future Information Technologies (Germany)

    2013-07-31

    In this work, we report our results on the synthesis and structural characterization of hafnium oxide thin films prepared by means of pulsed laser deposition. During the deposition, different gas atmospheres (O{sub 2,} Ar, Ar/H{sub 2}) were used. Electron probe micro analysis and X-ray photoelectron spectroscopy measurements show that films deposited in Ar or Ar/H{sub 2} are oxygen deficient, while films deposited in O{sub 2} are stoichiometric. X-ray diffraction data confirm that the as-prepared films are amorphous and form the monoclinic HfO{sub 2} phase during annealing. In-situ quick-scanning extended X-ray absorption fine structure measurements carried out at elevated temperatures up to 440 °C showed an increase in the Hf–Hf order. From the time-resolved data the crystallization kinetics are extracted and analyzed using the Avrami model. - Highlights: • Thin films of HfO{sub 2-x} were deposited by pulsed laser deposition on glass substrates. • Different gas atmospheres (O{sub 2}, Ar, Ar/H{sub 2}) were used to control the stoichiometry. • Films deposited under reducing conditions are highly non-stoichiometric. • As-prepared films are amorphous but crystallize upon heating up to 440 °C. • Time resolved in-situ X-ray absorption spectroscopy analysis of crystallization.

  20. An in situ cell for characterization of solids by soft x-ray absorption

    Science.gov (United States)

    Drake, Ian J.; Liu, Teris C. N.; Gilles, Mary; Tyliszczak, Tolek; Kilcoyne, A. L. David; Shuh, David K.; Mathies, Richard A.; Bell, Alexis T.

    2004-10-01

    A cell has been designed and fabricated for in situ characterization of catalysts and environmental materials using soft x-ray absorption spectroscopy and spectromicroscopy at photon energies above 250 eV. "Lab-on-a-chip" technologies were used to fabricate the cell on a glass wafer. The sample compartment is 1.0 mm in diameter and has a gas path length of 0.8 mm to minimize x-ray absorption in the gas phase. The sample compartment can be heated to 533 K by an Al resistive heater and gas flows up to 5.0 cm3 min-1 can be supplied to the sample compartment through microchannels. The performance of the cell was tested by acquiring Cu L3-edge x-ray appearance near-edge structure (XANES) data during the reduction and oxidation of a silica-supported Cu catalyst using the beam line 11.0.2 scanning transmission x-ray microscope (STXM) at the Advanced Light Source of Lawrence Berkeley National Laboratory (Berkeley, CA). Two-dimensional images of individual catalyst particles were recorded at photon energies between 926 and 937 eV, the energy range in which the Cu(II) and Cu(I) L3 absorption edges are observed. Oxidation state specific images of the catalyst clearly show the disappearance of Cu(II) species during the exposure of the oxidized sample to 4% CO in He while increasing the temperature from 308 to 473 K. Reoxidation restores the intensity of the image associated with Cu(II). Cu L3-edge XANES spectra obtained from stacks of STXM images show that with increasing temperature the Cu(II) peak intensity decreases as the Cu(I) peak intensity increases.

  1. Change in Shape and Crystal Structure of HAP Nanoparticles during Absorption into Cell

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The change of hydroxyapatite (HAP) nanoparticles in shape and crystal structure after endocytosis into cancer cells was studied. BEL7402 cells were incubated with HAP nanoparticles for 2 hour,8 hours, 20 hours, respectively. Then, the cells were collected and viewed under a transmission electronic microscope (TEM). Electronic diffraction (ED) attached to TEM was used to detect the properties of the particles. The results show that HAP particles in the cytoplasm can be degraded in cytoplasm. The degradation process is prolonged by more than 20 hours. Thus, it is concluded that HAP nanoparticles would be degraded after kill cells or delivery gene.

  2. 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.

  3. Analysis of Local Structures around Ni Atoms Doped in ZnO-Based Diluted Magnetic Semiconductors by Fluorescence EXAFS

    Institute of Scientific and Technical Information of China (English)

    LI Bin-Bin; XIU Xiang-Qian; ZHANG Rong; TAO Zhi-Kuo; CHEN Lin; XIE Zi-Li; ZHENG You-Dou; HE Bo

    2006-01-01

    @@ Zn1-xNixO (x = 0.001, 0.01, 0.02, 0.05 and 0.20) powders are prepared by sol-gel method. An extended x-ray absorption fine structure technique (EXAFS) for the Ni K-edge is employed to probe the local structures around Ni atoms doped in ZnO powders by fluorescence mode. The near edge EXAFS of the samples does not change in the range of Ni concentration from x = 0.001 to 0.05, which is consistent with the results of x-ray diffraction of the samples. The simulation results for the first shell EXAFS signals indicated that Ni atoms are substituted in Zn sites.

  4. Structure and optical absorption properties of NiTiO3 nanocrystallites

    Science.gov (United States)

    Li, Ming-Wei; Yuan, Jin-Pei; Gao, Xiao-Mei; Liang, Er-Qian; Wang, Cheng-Yang

    2016-08-01

    Nickel titanate (NiTiO3) nanocrystallites are synthesized via a solid-state reaction from a precursor prepared by a homogeneous precipitation method. Ilmenite-structural NiTiO3 consists of alternating layers of NiO6 and TiO6 octahedra. It not only strongly absorbs ultraviolet light (wavelength water. It is proposed that the visible light absorbance peaks of NiTiO3 mainly originate from the Ni: d → d charge-transfer transitions within its valence band. NiTiO3 has wide energy gaps from the hybridized Ni 3 d and O 2 p orbitals to the Ti 3 d orbitals, which block both Ni2+ → Ti4+ and O2- → Ti4+ charge-transfer transitions between valence band and conduction band, and thus baffle its photocatalytic performance.

  5. Characterization of interfacially electronic structures of gold-magnetite heterostructures using X-ray absorption spectroscopy.

    Science.gov (United States)

    Lin, Fang-hsin; Doong, Ruey-an

    2014-03-01

    Gold-magnetite heterostructures are novel nanomaterials which can rapidly catalyze the reduction reaction of nitroaromatics. In this study, the interfacially structural and electronic properties of various morphologies of Au-Fe3O4 heterostructures were systematically investigated using X-ray absorbance spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS). The effect of change in electronic structure and charge transfer on electrochemically catalytic activity of Au-Fe3O4 heterostructures was further evaluated by oxygen reduction reaction (ORR). The shifts in binding energy of Au4f and Fe2p peaks in XPS spectra indicate the charge transfer between the Au and Fe3O4 nanoparticles. The increase in d-hole population of Au seeds after the conjugation with iron oxides follows the order flower-like Au-Fe3O4 (FLNPs)>dumbbell-like Au-Fe3O4 (DBNPs)>Au seeds. In addition, the Fe(2+) valence state increases in Au-Fe3O4 heterostructures, which provides evidence to support the hypothesis of charge transfer between Au and Fe3O4 nanoparticles. The theoretical simulation of Au L3-edge XAS further confirms the production of Au-Fe and Au-O bonds at the interface of Au/Fe3O4 and the epitaxial linkage relationship between Au and Fe3O4 nanoparticles. In addition, the electron deficient of Au seeds increases upon increasing Fe3O4 nanoparticles on a single Au seed, and subsequently decreases the catalytic activity of Au in the Au-Fe3O4 heterostructures. The catalytic activity of Au-Fe3O4 toward ORR follows the order Au seeds>Au-Fe3O4 DBNPs>Au-Fe3O4 FLNPs, which is positively correlated to the extent of electronic deficiency of Au in Au-Fe3O4 heterostructures.

  6. Structural diversity of the 3-micron absorption band in Enceladus’ plume from Cassini VIMS: Insights into subsurface environmental conditions

    Science.gov (United States)

    Dhingra, Deepak; Hedman, Matthew M.; Clark, Roger N.

    2015-11-01

    Water ice particles in Enceladus’ plume display their diagnostic 3-micron absorption band in Cassini VIMS data. These near infrared measurements of the plume also exhibit noticeable variations in the character of this band. Mie theory calculations reveal that the shape and location of the 3-micron band are controlled by a number of environmental and structural parameters. Hence, this band provides important insights into the properties of the water ice grains and about the subsurface environmental conditions under which they formed. For example, the position of the 3-micron absorption band minimum can be used to distinguish between crystalline and amorphous forms of water ice and to constrain the formation temperature of the ice grains. VIMS data indicates that the water ice grains in the plume are dominantly crystalline which could indicate formation temperatures above 113 K [e.g. 1, 2]. However, there are slight (but observable) variations in the band minimum position and band shape that may hint at the possibility of varying abundance of amorphous ice particles within the plume. The modeling results further indicate that there are systematic shifts in band minimum position with temperature for any given form of ice but the crystalline and amorphous forms of water ice are still distinguishable at VIMS spectral resolution. Analysis of the eruptions from individual source fissures (tiger stripes) using selected VIMS observations reveal differences in the 3-micron band shape that may reflect differences in the size distributions of the water ice particles along individual fissures. Mie theory models suggest that big ice particles (>3 micron) may be an important component of the plume.[1] Kouchi, A., T. Yamamoto, T. Kozasa, T. Kuroda, and J. M. Greenberg (1994) A&A, 290, 1009-1018 [2] Mastrapa, R. M. E., W. M. Grundy, and M. S. Gudipati (2013) in M. S. Gudipati and J. Castillo-Rogez (Eds.), The Science of Solar System Ices, pp. 371.

  7. Structural, thermal, linear and nonlinear optical studies of an organic optical limiter based on reverse saturable absorption

    Science.gov (United States)

    Menezes, Anthoni Praveen; Raghavendra, S.; Jayarama, A.; Sarveshwara, H. P.; Dharmaprakash, S. M.

    2016-09-01

    A new derivative of chalcone, 3-(4-bromophenyl)-1-(pyridin-4-yl) prop-2-en-1-one (4BP4AP), crystallizing in centrosymmetric structure has been synthesized using the Claisen-Schmidt condensation reaction method. The FTIR and FT-Raman spectral studies were carried out on 4BP4AP for structural conformation. The single crystals were grown using slow evaporation solution growth technique. The single crystal XRD of the crystal shows that the crystal system of 4BP4AP is triclinic with space group P-1. Scanning electron microscope images enunciate the surface smoothness and the two dimensional growth mechanisms in the crystal. The crystal is transparent in the entire visible region as indicated by the UV-VIS-NIR spectrum. The thermal stability and phase transition of the compound was studied by thermogravimetric and differential scanning calorimetric analysis and found to be stable up to 200 °C. By performing the open aperture z-scan experiment, nonlinear absorption and optical limiting behavior of the crystal were studied. The crystal can be used for optoelectronic application due to its excellent photo-physical properties.

  8. Parsec-scale HI absorption structure in a low-redshift galaxy seen against a Compact Symmetric Object

    CERN Document Server

    Biggs, A D; Hatziminaoglou, E; Péroux, C; Liske, J

    2016-01-01

    We present global VLBI observations of the 21-cm transition of atomic hydrogen seen in absorption against the radio source J0855+5751. The foreground absorber (SDSS~J085519.05+575140.7) is a dwarf galaxy at $z$ = 0.026. As the background source is heavily resolved by VLBI, the data allow us to map the properties of the foreground HI gas with a spatial resolution of 2pc. The absorbing gas corresponds to a single coherent structure with an extent $>$35pc, but we also detect significant and coherent variations, including a change in the HI optical depth by a factor of five across a distance of $\\leq$6pc. The large size of the structure provides support for the Heiles & Troland model of the ISM, as well as its applicability to external galaxies. The large variations in HI optical depth also suggest that caution should be applied when interpreting $T_S$ measurements from radio-detected DLAs. In addition, the distorted appearance of the background radio source is indicative of a strong jet-cloud interaction in ...

  9. 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

  10. Towards perfect light coupling and absorption in nanomembranes with omni-directional anti-reflection and photonic crystal structures

    Science.gov (United States)

    Chadha, Arvinder Singh

    Silicon photonics is realized as a promising platform to meet the requirements of higher bandwidth and low cost high density monolithic integration. More recent demonstrations of a variety of stretchable, foldable and transfer printed ultra-thin silicon integrated circuits have instigated the use of flexible silicon nanomembrane for practical applications. Equally impressive innovations are demonstrated in the area of flat screen displays, smart cards, eyeglasses, and wearable displays. However, the overall efficiency of a variety of optical device is limited by poor light management resulting from difficulty of light coupling, small absorption volume in thin-film nanomembrane, and glare at oblique incidence to name a few. The aim of this thesis is to present the work of micro- and nano-scale structures for out-of-plane light coupling and absorption for integrated silicon photonics and high performance solar cells and photodetectors, with maximum absorption in the functional layer and minimal front-surface reflection and minimal rear-surface transmission. Perfect absorption in a variety of semiconductor nanomembranes (NM) and atomic layers of two dimensional (2D) materials over different wavelength spectrum is realized due to the local field intensity enhancement at critical coupling to the guided resonances of a photonic crystal (PC). A judicious choice of grating parameters tailors the power diffracted in the zeorth order and higher order modes making the device work as a broadband reflector, an in-plane coupler or a combination of both reflector and an in-plane coupler. At surface normal incidence, the polarization dependence of the grating based reflector is eliminated by the use of 2D photonic crystals. The incorporation of such a reflector after the functional nanomembrane layer reduces the back-surface transmission. Effect of incident angle, polarization and incident plane misalignment dependence on the reflection of a silicon NM based reflector are

  11. 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.

  12. Reply to open-quote open-quote Comment on open-quote x-ray-absorption fine structure in embedded atoms close-quote close-quote close-quote

    International Nuclear Information System (INIS)

    We respond to the previous Comment concerning the evidence for a weak oscillatory structure in the atomic background absorption cross section in x-ray-absorption fine structure (XAFS). We show that improved background calculations which suppress muffin-tin discontinuities still exhibit fine structure comparable to that observed. copyright 1996 The American Physical Society

  13. Gold/titania composites: An X-ray absorption spectroscopy study on the influence of the reduction method

    Energy Technology Data Exchange (ETDEWEB)

    Meire, Mieke [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Tack, Pieter [Ghent University, Department of Analytical Chemistry, Krijgslaan 281-S12, 9000 Ghent (Belgium); De Keukeleere, Katrien [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Balcaen, Lieve [Ghent University, Department of Analytical Chemistry, Krijgslaan 281-S12, 9000 Ghent (Belgium); Pollefeyt, Glenn [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Vanhaecke, Frank; Vincze, Laszlo [Ghent University, Department of Analytical Chemistry, Krijgslaan 281-S12, 9000 Ghent (Belgium); Van Der Voort, Pascal; Van Driessche, Isabel [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium); Lommens, Petra, E-mail: Petra.Lommens@UGent.be [Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281-S3, 9000 Ghent (Belgium)

    2015-08-01

    The functionalization of titania based materials with noble metal cocatalysts such as gold or platinum is a well known procedure to improve the catalytic activity of these materials in for example the degradation of organic pollutants or CO conversion. Parameters such as cocatalyst load, noble metal particle size and oxidation state influence the efficiency of these materials. We have impregnated a mesoporous titania powder with a gold salt and used different synthesis routes to reduce the gold ions. A structural analysis was performed using electron microscopy and nitrogen sorption. An X-ray absorption near edge structure spectroscopy study, in both high and low resolution, was performed to investigate the influence of the different reduction methods on the oxidation state of the gold atoms. This technique can also provide information on the local environment of the gold atoms and their interaction with the titanium dioxide host. We found that varying the reduction method has a significant impact on the oxidation state of the gold cocatalysts. This lead to varying interactions with the titania support and charging of the gold nanoparticles. - Highlights: • Influence of reduction method on Au/TiO{sub 2} was studied. • Hydrogen reduction of gold salt results in the smallest particles of 2.4 nm. • XANES is used to determine the oxidation state of gold atoms. • Hydrogen and microwave synthesis produce completely reduced gold particles. • UV reduction of gold salt leads to positively charged particles.

  14. Characterization of lattice defects by X-ray absorption spectroscopy in ferromagnetic pure ZnO films

    Energy Technology Data Exchange (ETDEWEB)

    Haug, Joerg; Chasse, Angelika; Borek, Stephan; Dubiel, Manfred [Department of Physics, University of Halle-Wittenberg, Von-Danckelmann-Platz 3, D-06120 Halle (Germany); Khalid, Muhammad; Esquinazi, Pablo [Division of Superconductivity and Magnetism, University of Leipzig, D-04103 Leipzig (Germany)

    2011-07-01

    ZnO films were grown on graphite substrates by pulsed laser deposition under different nitrogen pressure (0.01-1.0 mbar) using a KrF excimer laser. The film thickness was between 60 and 500 nm. X-ray diffraction experiments of (100) and (112) reflections demonstrate the a-plane orientation of pure ZnO films. The line broadening of reflection peaks yield crystallite sizes of approximately 50 nm. The comparison of XRD lattice parameters and Zn-O and Zn-Zn distances as determined by EXAFS experiments at the Zn K edge indicates a mismatch to the structure of ZnO single crystals as well as a slight dependence on nitrogen pressure. X-ray absorption experiments of the near edge region (XANES) show an orientation dependence of signals on X-ray polarization and a correlation between the intensity of 1s to 4p transition with the defect concentration. XANES simulations of Zn K edge by means of a multiple-scattering approach demonstrate the sensitivity to vacancy defects. With that structural models of defect centers has been developed to interpret the experimental data.

  15. Gold/titania composites: An X-ray absorption spectroscopy study on the influence of the reduction method

    International Nuclear Information System (INIS)

    The functionalization of titania based materials with noble metal cocatalysts such as gold or platinum is a well known procedure to improve the catalytic activity of these materials in for example the degradation of organic pollutants or CO conversion. Parameters such as cocatalyst load, noble metal particle size and oxidation state influence the efficiency of these materials. We have impregnated a mesoporous titania powder with a gold salt and used different synthesis routes to reduce the gold ions. A structural analysis was performed using electron microscopy and nitrogen sorption. An X-ray absorption near edge structure spectroscopy study, in both high and low resolution, was performed to investigate the influence of the different reduction methods on the oxidation state of the gold atoms. This technique can also provide information on the local environment of the gold atoms and their interaction with the titanium dioxide host. We found that varying the reduction method has a significant impact on the oxidation state of the gold cocatalysts. This lead to varying interactions with the titania support and charging of the gold nanoparticles. - Highlights: • Influence of reduction method on Au/TiO2 was studied. • Hydrogen reduction of gold salt results in the smallest particles of 2.4 nm. • XANES is used to determine the oxidation state of gold atoms. • Hydrogen and microwave synthesis produce completely reduced gold particles. • UV reduction of gold salt leads to positively charged particles

  16. Gold/titania composites: An X-ray absorption spectroscopy study on the influence of the reduction method

    Science.gov (United States)

    Meire, Mieke; Tack, Pieter; De Keukeleere, Katrien; Balcaen, Lieve; Pollefeyt, Glenn; Vanhaecke, Frank; Vincze, Laszlo; Van Der Voort, Pascal; Van Driessche, Isabel; Lommens, Petra

    2015-08-01

    The functionalization of titania based materials with noble metal cocatalysts such as gold or platinum is a well known procedure to improve the catalytic activity of these materials in for example the degradation of organic pollutants or CO conversion. Parameters such as cocatalyst load, noble metal particle size and oxidation state influence the efficiency of these materials. We have impregnated a mesoporous titania powder with a gold salt and used different synthesis routes to reduce the gold ions. A structural analysis was performed using electron microscopy and nitrogen sorption. An X-ray absorption near edge structure spectroscopy study, in both high and low resolution, was performed to investigate the influence of the different reduction methods on the oxidation state of the gold atoms. This technique can also provide information on the local environment of the gold atoms and their interaction with the titanium dioxide host. We found that varying the reduction method has a significant impact on the oxidation state of the gold cocatalysts. This lead to varying interactions with the titania support and charging of the gold nanoparticles.

  17. Variability of phytoplankton absorption in the northern South China Sea: influence of the size structure and pigment composition of algal populations

    Institute of Scientific and Technical Information of China (English)

    WANG Guifen; CAO Wenxi; XU Dazhi; YANG Yuezhong

    2007-01-01

    Data from three cruises conducted in the Zhujiang River (ZR), coastal waters of Guangdong (CWGD) and the northern South China Sea (NSCS) during 2003 and 2004 were examined for assessing the relative importance of pigment composition and packaging effect in modifying the specific absorption coefficients of phytoplankton. The three survey regions differ widely in their phytoplankton community with large cells dominating the ZR and CWGD waters and small cells dominating the NSCS region. Variations in the size structure and the accessory pigments have much effect on the chlorophyll a-specific absorption coefficient of phytoplankton. The size index accounted for about 42% and 33% of the variation of the specific absorption coefficient at 440 and 675 nm, respectively. Using the multiple regression analysis approach, pigment concentrations for each sample were calculated. The accessory pigments other than chlorophyll a contribute to absorption mainly in the blue - to - green region of the spectrum and their absorptions account for about 44%, 43% and 53% on the average of the total phytoplankton absorption at 440 nm for the ZR, CWGD and NSCS regions. Among the accessory pigments, the photosynthetic carotenoids (noted PSC) play a dominant role in the ZR and CWGD waters, while in the NSCS the nonphotosynthetic carotenoids (noted PPG) as well as PSC have important contributions. Because the variations of both the size structure and accessory pigments in algal populations contributed to the variability of the specific absorption coefficient in the study regions, these factors may be considered explicitly in future bio - optical algorithms to derive chlorophyll a concentration more accurately.

  18. 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...

  19. Formation mechanism of Ge nanocrystals embedded in SiO2 studied by fluorescence x-ray absorption fine structure

    Institute of Scientific and Technical Information of China (English)

    Yan Wen-Sheng; Li Zhong-Rui; Sun Zhi-Hu; Pan Zhi-Yun; Wei Shi-Qiang

    2007-01-01

    This paper reports that the Ge nanocrystals embedded in SiO2 matrix are grown on Si(100) and quartz-glass substrates, and the formation mechanism is systematically studied by using fluorescence x-ray absorption fine structure (XAFS). It is found that the formation of Ge nanocrystals strongly depends on the properties of substrate materials. In the as-prepared samples with Ge molar content of 60%, Ge atoms exist in amorphous Ge (about 36%) and GeO2 (about 24%) phases. At the annealing temperature of 1073 K, on the quartz-glass substrate Ge nanocrystals are generated from crystallization of amorphous Ge, rather than from the direct decomposition of GeO2 in the as-deposited sample.However, on the Si(100) substrate, the Ge nanocrystals are generated partly from crystallization of amorphous Ge, and partly from GeO2 phases through the permutation reaction with Si substrate. Quantitative analysis reveals that about 10% of GeO2 in the as-prepared sample are permuted with Si wafer to form Ge nanocrystals.

  20. Towards advanced structural analysis of iron oxide clusters on the surface of γ-Al2O3 using EXAFS

    Science.gov (United States)

    Boubnov, Alexey; Roppertz, Andreas; Kundrat, Matthew D.; Mangold, Stefan; Reznik, Boris; Jacob, Christoph R.; Kureti, Sven; Grunwaldt, Jan-Dierk

    2016-11-01

    Iron oxide centres are structurally investigated in 0.1% Fe/γ-Al2O3, which is known as highly active catalyst, for instance in the oxidation of CO. The sample was characterised by using X-ray absorption spectroscopy (XAS) in terms of X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS), Mössbauer spectroscopy, X-ray diffraction (XRD) and transmission electron microscopy (TEM). These analyses evidenced high dispersion of the iron oxide entities without significant presence of bulk-like aggregates associated with the low Fe content of the catalyst. A library of structural models of Al2O3-supported surface Fe was created as input for EXAFS fitting. Additionally, several model structures of Fe substituting Al ions in bulk γ-Al2O3 were created with optimised geometry based on density-functional theory (DFT) calculations. From EXAFS refinement of the best 8 out of 24 models, it was found that the trivalent Fe ions are coordinated by 4-5 oxygen atoms and are located on octahedral lattice sites of the exposed surfaces of γ-Al2O3. These iron oxide species exist mainly as a mixture of monomeric and binuclear species and due to the low concentration represent suitable model systems as alternative to single crystal systems for structure-function relationships.

  1. Effects of alloying elements on the electronic structure and ductility of NiAl compounds investigated by X-ray absorption fine structure

    Science.gov (United States)

    Tian, J. S.; Han, G. M.; Wei, H.; Zheng, Q.; Jin, T.; Sun, X. F.; Hu, Z. Q.

    2013-06-01

    The Ni L3,2-edge spectra of the pure Ni, pure NiAl and alloying-element-doped NiAl compounds were obtained by synchrotron radiation X-ray absorption fine structure (XAFS). Due to orbital hybridization effect, directional covalent-type bonds formed and decreased the ductility during forming NiAl. Combining the XAFS spectra analysis and electronegativity comparison, the effects of alloying elements on the electronic structure and then the ductility of the NiAl compounds were obtained. The results showed that Cr, Co, Mo, Ru and W doping could be beneficial to the ductility by both weakening the directional bonds along the direction and enhancing the d-d interactions of the transition metals-Ni atom pair, namely by the transition from covalent bonds to metallic bonds which was beneficial for dislocation to migrate. The results agreed well with the available experimental data and other theoretical results, proving that the model linking the electronic structure and ductility is reliable and can be used as guidance for alloy design.

  2. Structural studies of the phase separation of amorphous FexGe100-x alloys

    Science.gov (United States)

    Lorentz, Robert D.; Bienenstock, Arthur; Morrison, Timothy I.

    1994-02-01

    Small-angle x-ray scattering and x-ray-absorption near-edge spectroscopy (XANES) experiments have been performed on amorphous FexGe100-x alloys over the composition range 0Janot for the related FexSn100-x system. This phase separation explains the Mossbauer observation of ``magnetic'' and ``nonmagnetic'' Fe atoms in these alloys.

  3. Extended X-ray absorption fine structure studies of Zn2Fe2 hybrid hemoglobins: absence of heme bond length changes in half-ligated species.

    Science.gov (United States)

    Simolo, K; Korszun, Z R; Stucky, G; Moffat, K; McLendon, G; Bunker, G

    1986-07-01

    Metal hybrid hemoglobins, in which Zn(II) replaces Fe(II), have been structurally characterized by extended X-ray absorption structure (EXAFS) studies. Since Zn and Fe have very different K absorption edge energies, the structures of the ligated (Fe) and unligated (Zn) sites could be examined independently within a single molecule that mimics an intermediate ligation state. The observed EXAFS spectra and associated structural parameters are compared among the ligand free (alpha Zn)2(beta Zn)2, half-ligated (alpha FeCO)2(beta Zn)2 and (alpha Zn)2(beta FeCO)2, and fully ligated (alpha FeCO)2(beta FeCO)2 systems.

  4. A combined fit of total scattering and extended x-ray absorption fine structure data for local-structure determination in crystalline materials

    Energy Technology Data Exchange (ETDEWEB)

    Proffen, Thomas E [Los Alamos National Laboratory; Krayzman, Victor [NIST; Levin, Igor [NIST; Tucker, Matt [ISIS, UK

    2009-01-01

    Reverse Monte Carlo (RMC) refinements of local structure using a simultaneous fit of X-ray/neutron total scattering and extended X-ray absorption fine structure (EXAFS) data were developed to incorporate an explicit treatment of both single- and multiple-scattering contributions to EXAFS. The refinement algorithm, implemented as an extension to the public domain computer software RMCProfile, enables accurate modeling of EXAFS over distances encompassing several coordination shells around the absorbing species. The approach was first tested on Ni, which exhibits extensive multiple scattering in EXAFS, and then applied to perovskite-like SrAl{sub 1/2}Nb{sub 1/2}O{sub 3}. This compound crystal1izes with a cubic double-perovskite structure but presents a challenge for local-structure determination using a total pair-distribution function (PDF) alone because of overlapping peaks of the constituent partial PDFs (e.g. Al-O and Nb-O or Sr-O and O-O). The results obtained here suggest that the combined use of the total scattering and EXAFS data provides sufficient constraints for RMC refinements to recover fine details of local structure in complex perovskites. Among other results, it was found that the probability density distribution for Sr in SrAl{sub 1/2}Nb{sub 1/2}O{sub 3} adopts T{sub d} point-group symmetry for the Sr sites, determined by the ordered arrangement of Al and Nb, as opposed to a spherical distribution commonly assumed in traditional Rietveld refinements.

  5. The Influence of Multiscale Fillers Rein forcement into Impact Resistance and Energy Absorption Properties of Polyamide 6 and Polypropylene Nanocomposite Structures

    OpenAIRE

    Silva, Francesco; Njuguna, James A. K.; Sachse, Sophia; Pielichowski, Krzysztof; Leszczynska, Agneska; Giacomelli, Marco

    2013-01-01

    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 record...

  6. 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.

  7. 规整填料塔吸收NOx过程的模拟和实验研究%NOx Absorption in Full Scale Plant Columns with Structured Packings

    Institute of Scientific and Technical Information of China (English)

    于景阳; 张雪梅; 韩莉果; 张卫江; 姜雅洁

    2005-01-01

    A mathematical model of nitrogen oxide (NOx) absorption is adopted and solved for adiabatic operation of a column with structured packings on the basis of the film theory. Removal rate, outlet concentration, oxidation degree of NOx and outlet acid concentration, liquid acid temperature are simulated and tested. The gas phase reactions and equilibria, gas phase mass transfer, interfacial equilibria, and liquid phase reactions are considered in the model. Absorption of nitrogen oxides is studied in packed with Mellapak 250Y columns in series in an industrial process of 20000 t oxalic acid per year. Favorable agreement is shown between the model predictions and the on-site observations.

  8. Comment on "Limits on the Time Variation of the Electromagnetic Fine-Structure Constant in the Low Energy Limit from Absorption Lines in the Spectra of Distant Quasars"

    CERN Document Server

    Murphy, Michael T; Flambaum, Victor V

    2007-01-01

    In their Letter [Phys. Rev. Lett. 92, 121302 (2004)] (also [Astron. Astrophys. 417, 853 (2004)]), Srianand et al. analysed optical spectra of heavy-element species in 23 absorption systems along background quasar sight-lines, reporting limits on relative variations in the fine-structure constant: da/a=(-0.06+/-0.06) x 10^{-5}. Here we demonstrate basic flaws in their analysis, using the same data and absorption profile fits, which led to spurious values of da/a and significantly underestimated uncertainties. We conclude that these data and fits offer no stringent test of previous evidence for a varying alpha.

  9. Extended x-ray--absorption fine structure of small Cu and Ni clusters: Binding-energy and bond-length changes with cluster size

    Energy Technology Data Exchange (ETDEWEB)

    Apai, G.; Hamilton, J.F.; Stohr, J.; Thompson, A.

    1979-07-09

    Extended x-ray--absorption fine-structure measurements have been made on metal clusters of Cu and Ni which were formed by vapor deposition on amorphous carbon substrates. Small clusters of both elements show a substantial contraction of the nearest-neighbor metal-metal distance and an increase in binding energy for the onset of the K absorption edge. The results are explained by the increasing surface-to-volume ratio as the cluster size decreases resulting in a more free-atom--like configuration of the metal atoms.

  10. 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.

  11. Rf-sputtered vanadium oxide thin films: effect of oxygen partial pressure on structural and electrochemical properties

    International Nuclear Information System (INIS)

    Vanadium oxide thin films with thickness of about 2000 A have been prepared by radio frequency sputter deposition using a V2O5 target in a mixed argon and oxygen atmosphere with different Ar/O2 ratio ranging from 99/1 to 90/10. X-ray diffraction and X-ray absorption near edge structure spectroscopic studies show that the oxygen content higher than 5% crystallizes a stoichiometric VO5 phase, while oxygen deficient phase is formed in the lower oxygen content. The oxygen content in the mixed Ar + O2 has a significant influence on electrochemical lithium insertion/deinsertion property. The discharge-charge capacity of vanadium oxide film increases with increasing the reactive oxygen content. The VO5 film deposited at the Ar/O2 ratio of 90/10 exhibits high discharge capacity of 100 μAh/cm2-μm along with good cycle performance

  12. 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)

    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)

  13. Design of periodic metal-insulator-metal waveguide back structures for the enhancement of light absorption in thin-film solar cells

    Institute of Scientific and Technical Information of China (English)

    Zheng Gai-Ge; Jiang Jian-Li; Xian Feng-Lin; Qiang Hai-Xia; Wu Hong; Li Xiang-Yin

    2011-01-01

    To increase the absorption in a thin layer of absorbing material (amorphous silicon,arSi),a light trapping design is presented. The designed structure incorporates periodic metal-insulator-metal waveguides to enhance the optical path length of light within the solar cells. The new design can result in broadband optical absorption enhancement not only for transverse magnetic (TM)-polarized light,but also for transverse electric (TE)-polarized light. No plasmonic modes can be excited in TE-polarization,but because of the coupling into the a.Si planar waveguide guiding modes and the diffraction of light by the bottom periodic structures into higher diffraction orders,the total absorption in the active region is also increased. The results from rigorous coupled wave analysis show that the overall optical absorption in the active layer can be greatly enhanced by up to 40%. The designed structures presented in this paper can be integrated with back contact technology to potentially produce high-efficiency thin-film solar cell devices.

  14. Study of the electronic properties of Zn{sub 0.8–4x}Ho{sub x}O{sub y} (0.05 ≤ x ≤ 0.09) by X-ray absorption and photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ekicibil, A. [Physic Department, University of Cukurova, 01330 Adana (Turkey); Ozkendir, O.M. [Tarsus Technology Faculty, Mersin University, 33400 Tarsus (Turkey); Farha, A.H. [Department of Electrical and Computer Engineering, Old Dominion University, Norfolk, VA 23529 (United States); Department of Physics, Faculty of Science, Ain Shams University, Cairo 11566 (Egypt); Ufuktepe, Y., E-mail: ufuk@cu.edu.tr [Physic Department, University of Cukurova, 01330 Adana (Turkey)

    2015-07-15

    Highlights: • The electronic structure of Ho doped ZnO was investigated by XANES and XPS. • The electronic structure was directly influenced by the Ho concentration in the ZnO. • The crystal structure showed little/no correlation to the substitution of Ho. • The substitution of Ho causes a weaker antiferromagnetic interaction. • The blue shift in band gap is observed and discussed. - Abstract: The electronic structure of Zn{sub 0.8–4x}Ho{sub x}O{sub y} (0.05 ≤ x ≤ 0.09) was investigated using X-ray absorption near edge structure (XANES) and X-ray photoelectron spectroscopy (XPS). Samples were prepared by the solid state reaction method. Using X-ray absorption spectroscopy, the investigation of M{sub 4,5} absorption edge of Ho revealed that the electronic structure was directly influenced by the Ho concentration in the Zn{sub 0.8–4x}Ho{sub x}O{sub y} sample whereas the crystal structure properties showed little/no correlation to the substitution of Ho. The electronic structure differs substantially from those of the reference ZnO. The O K-edge spectra suggest that the combination of the Ho with ZnO enhances the effective charge of the O ions. A systematic study on the composition from lower to higher value of Ho dopant showed the blue shift in band gaps and is discussed in the view of the electronic structure of the Zn{sub 0.8–4x}Ho{sub x}O{sub y} samples. The inverse susceptibility (1/χ) against temperature curves is plotted to identify the magnetic contribution. Those curves indicate that the substitution of Ho into the ZnO compound causes a weaker antiferromagnetic (AFM) interaction.

  15. Local structure of Fe-doped In{sub 2}O{sub 3} films investigated by X-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    An, Yukai; Wang, Shiqi; Feng, Deqiang; Liu, Jiwen [Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin (China); Tianjin Key Laboratory for Photoelectric Materials and Devices, Tianjin (China); Tianjin University of Technology, School of Material Science and Engineering, Tianjin (China); Wu, Zhonghua [Chinese Academy of Sciences, Beijing Synchrotron Radiation Facility (BSRF), Institute of High Energy Physics, Beijing (China)

    2014-06-15

    (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} (x = 0.07, 0.09, 0.16, 0.22, 0.31) films were deposited on Si(100) substrates by RF-magnetron sputtering technique. The influence of Fe doping on the local structure of films was investigated by X-ray absorption spectroscopy (XAS) at Fe K-edge and L-edge. For the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} films with x = 0.07, 0.09 and 0.16, Fe ions dissolve into In{sub 2}O{sub 3} and substitute for In{sup 3+} sites with a mixed-valence state (Fe{sup 2+}/Fe{sup 3+}) of Fe ions. However, a secondary phase of Fe metal clusters is formed in the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} films with x = 0.22 and 0.31. The qualitative analyses of Fe-K edge extended X-ray absorption fine structure (EXAFS) reveal that the Fe-O bond length shortens and the corresponding Debye-Waller factor (α{sup 2}) increases with the increase of Fe concentration, indicating the relaxation of oxygen environment of Fe ions upon substitution. The anomalously large structural disorder and very short Fe-O distance are also observed in the films with high Fe concentration. Linear combination fittings at Fe L-edge further confirm the coexistence of Fe{sup 2+} and Fe{sup 3+} with a ratio of ∝3:2 (Fe{sup 2+}: Fe{sup 3+}) for the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} film with x = 0.16. However, a significant fraction (∝40 at%) of the Fe metal clusters is found in the (In{sub 1-x}Fe{sub x}){sub 2}O{sub 3} film with x = 0.31. (orig.)

  16. X-ray absorption spectroscopy in biological systems. Opportunities and limitations

    International Nuclear Information System (INIS)

    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 L3- and Ag L3-XANES spectra with regard to their chemical environment. It was shown that Pb L3- and Ag L3-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

    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.

  18. An X-ray absorption spectroscopy investigation of the local atomic structure in Cu-Ni-Si alloy after severe plastic deformation and ageing

    Science.gov (United States)

    Azzeddine, H.; Harfouche, M.; Hennet, L.; Thiaudiere, D.; Kawasaki, M.; Bradai, D.; Langdon, T. G.

    2015-08-01

    The local atomic structure of Cu-Ni-Si alloy after severe plastic deformation (SPD) processing and the decomposition of supersaturated solid solution upon annealing were investigated by means of X-ray absorption spectroscopy. The coordination number and interatomic distances were obtained by analyzing experimental extend X-ray absorption fine structure data collected at the Ni K-edge. Results indicate that the environment of Ni atoms in Cu-Ni-Si alloy is strongly influenced by the deformation process. Moreover, ageing at 973 K affects strongly the atomic structure around the Ni atoms in Cu-Ni-Si deformed by equal channel angular pressing and high pressure torsion. This influence is discussed in terms of changes and decomposition features of the Cu-Ni-Si solid solution.

  19. Local and electronic strictures of Al90FexCe10-x (x = 3, 5, 7) alloys. The analysis of near fine structure of X-ray absorption

    International Nuclear Information System (INIS)

    One obtained near fine structure of X-ray absorption Al90FexCe10-x (x = 3, 5, 7) beyond iron K-boundary. One carried out theoretical analysis of these data by method of the total multiple scattering. Comparison of the experimental data with the theoretical results enables to choose the best model of the local structure around iron atoms. The best accord with the experiment is achieved for FeAl6 model at reduction of interatomic distance by 4%. As the dipole matrix element of probability of transition for iron K-boundary is not the function varying abruptly with the energy, the near fine structure of absorption X-ray spectrum beyond iron K-boundary represents the density of iron free p-states within Al90FexCe10-x alloy conductivity range

  20. Fabrication of PDMS (poly-dimethyl siloxane) molding and 3D structure by two-photon absorption induced by an ultrafast laser

    Science.gov (United States)

    Yi, Shin Wook; Lee, Seong Ku; Cho, Mi Jung; Kong, Hong Jin; Yang, Dong-Yol; Park, Sang-hu; Lim, Tae-woo; Kim, Ran Hee; Lee, Kwang-Sup

    2004-12-01

    Multi-photon absorption phenomena induced by ultra fast laser have been considered for many applications of microfabrications such as metal ablation, glass etching and photopolymerization. Among the applications, the photopolymerization by two-photon absorption (TPA) has been regarded as a new microfabricating method. It is possible to be used in photo mask correcting, diffractive optical element and micro machining. The TPA photopolymerization is made possible to fabricate a complicated three dimensional structure which the conventional photomask technology has not been able to make. Furthermore the TPA photopolymerization process applied to a two dimensional structure fabrication may take shorter time than the old process since the absence of etching and deposition processes. Recently we have made a simple 3D structure and applied the technique to PDMS(poly-dimethyl siloxane) molding.

  1. X-ray absorption spectroscopy of hemes and hemeproteins in solution: multiple scattering analysis.

    Science.gov (United States)

    D'Angelo, Paola; Lapi, Andrea; Migliorati, Valentina; Arcovito, Alessandro; Benfatto, Maurizio; Roscioni, Otello Maria; Meyer-Klaucke, Wolfram; Della-Longa, Stefano

    2008-11-01

    A full quantitative analysis of Fe K-edge X-ray absorption spectra has been performed for hemes in two porphynato complexes, that is, iron(III) tetraphenylporphyrin chloride (Fe(III)TPPCl) and iron(III) tetraphenylporphyrin bis(imidazole) (Fe(III)TPP(Imid)2), in two protein complexes whose X-ray structure is known at atomic resolution (1.0 A), that is, ferrous deoxy-myoglobin (Fe(II)Mb) and ferric aquo-myoglobin (Fe(III)MbH2O), and in ferric cyano-myoglobin (Fe(III)MbCN), whose X-ray structure is known at lower resolution (1.4 A). The analysis has been performed via the multiple scattering approach, starting from a muffin tin approximation of the molecular potential. The Fe-heme structure has been obtained by analyzing independently the Extended X-ray Absorption Fine Structure (EXAFS) region and the X-ray Absorption Near Edge Structure (XANES) region. The EXAFS structural results are in full agreement with the crystallographic values of the models, with an accuracy of +/- 0.02 A for Fe-ligand distances, and +/-6 degrees for angular parameters. All the XANES features above the theoretical zero energy (in the lower rising edge) are well accounted for by single-channel calculations, for both Fe(II) and Fe(III) hemes, and the Fe-N p distance is determined with the same accuracy as EXAFS. XANES evaluations of Fe-5th and Fe-6th ligand distances are determined with 0.04-0.07 A accuracy; a small discrepancy with EXAFS (0.01 to 0.05 A beyond the statistical error), is found for protein compounds. Concerns from statistical correlation among parameters and multiple minima in the parameter space are discussed. As expected, the XANES accuracy is slightly lower than what was found for polarized XANES on Fe(III)MbCN single crystal (0.03-0.04 A), and states the actual state-of-the-art of XANES analysis when used to extract heme-normal parameters in a solution spectrum dominated by heme-plane scattering. PMID:18837548

  2. Chemical speciation of uranium in contaminated and chemically remediated soils by micro X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Spatially resolved XAS and X-ray fluorescence spectroscopic studies were conducted to investigate the distribution and chemical speciation of uranium (U) in contaminated soils and sediments prior to and following chemical extraction. This approach provided direct information on the chemical speciation of uranium in micro-regions of contaminated soils and sediments sampled at the Fernald Environmental Management Project Site and the Savannah River Site. Using X-ray absorption near edge structure (XANES) spectroscopy, the predominant oxidation state of uranium in the contaminated sediments was determined. A calibration method was developed which enhanced the ability to collect oxidation state information at much lower concentrations in a reasonable time frame and allowed for the generation of oxidation state distribution maps at a 20 μm spatial resolution. Additional experiments conducted on mixed uranium containing mineral phases confirmed the ability of the method to accurately delineate proportions of uranium in different oxidation states. Furthermore, a method of imbedding particles in a nonreactive silicon polymer was developed such that individual particles could be examined before and after extraction with a wide range of chemicals used in sequential extraction techniques and others proposed for chemical intervention technologies. Studies revealed that the sodium carbonate treatment proposed to extract U from soils efficiently removed U(VI), except when present as a phosphate phase, and was inefficient at extracting U(IV) phases. The results of these studies demonstrated the utility of spatially resolved XAS methods for in situ chemical speciation of U and other metals and metalloids

  3. Anisotropy of chemical bonding in semifluorinated graphite C2F revealed with angle-resolved X-ray absorption spectroscopy.

    Science.gov (United States)

    Okotrub, Alexander V; Yudanov, Nikolay F; Asanov, Igor P; Vyalikh, Denis V; Bulusheva, Lyubov G

    2013-01-22

    Highly oriented pyrolytic graphite characterized by a low misorientation of crystallites is fluorinated using a gaseous mixture of BrF(3) with Br(2) at room temperature. The golden-colored product, easily delaminating into micrometer-size transparent flakes, is an intercalation compound where Br(2) molecules are hosted between fluorinated graphene layers of approximate C(2)F composition. To unravel the chemical bonding in semifluorinated graphite, we apply angle-resolved near-edge X-ray absorption fine structure (NEXAFS) spectroscopy and quantum-chemical modeling. The strong angular dependence of the CK and FK edge NEXAFS spectra on the incident radiation indicates that room-temperature-produced graphite fluoride is a highly anisotropic material, where half of the carbon atoms are covalently bonded with fluorine, while the rest of the carbon atoms preserve π electrons. Comparison of the experimental CK edge spectrum with theoretical spectra plotted for C(2)F models reveals that fluorine atoms are more likely to form chains. This conclusion agrees with the atomic force microscopy observation of a chain-like pattern on the surface of graphite fluoride layers. PMID:23214423

  4. 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.)

  5. New data on the structure of uranium monocarbide

    Energy Technology Data Exchange (ETDEWEB)

    Vigier, N.; Den Auwer, C.; Fillaux, C.; Moisy, P. [CEA Marcoule, DEN/DRCP/SCPS, F-30207 Bagnols Sur Ceze, (France); Maslennikov, A. [Russian Acad Sci, Inst Phys Chem and Electrochem, Moscow 119991, (Russian Federation); Noel, H. [Univ Rennes 1, CNRS, UMR 6226, Lab Chim Solide et Mat, F-35042 Rennes, (France); Roques, J.; Simoni, E. [Univ Paris 11, IPN Orsay, F-91405 Orsay, (France); Shuh, D. K.; Tyliszczak, T. [Univ Calif Berkeley, Lawrence Berkeley Lab, Berkeley, CA 94720, (United States)

    2008-07-01

    Uranium monocarbide (UC) or ternary alloys are considered to be possible candidates for future nuclear fuels. Although the crystallographic and electronic structure of UC has been addressed in past investigations, discrepancies in the literature data have fostered a new investigation of the UC phase. We report here a reinvestigation of the UC phase by complementary X-ray spectroscopy and quantum chemical calculations. A combination of X-ray powder diffraction and extended X-ray absorption fine structure analysis at the uranium L{sub III} edge led to the crystallographic determination of the UC phase of the NaCl type. For electronic structure investigation, a combination of uranium X-ray absorption near-edge spectroscopy at the L{sub III} edge and at the N{sub IV}, N{sub V} edges with quantum chemical calculations allowed us to define the evolution of the metal charge in comparison with metallic uranium on the one hand and uranium dioxide on the other hand. (authors)

  6. Effects of the structure of the branches on the two-photon absorption properties for the multi-branched molecules with nitrogen (N) as coupling center

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In order to investigate the effects of the structure of branches on the TPA properties for multi-branched molecules, the TPA cross section is calculated by using ZINDO/SOS method. The investigated mole- cules have different branches (chomorfores based on stilbene, dithienothiophene and flourene) with nitrogen(N) as coupling center. The results show that the cooperative enhancement in multi-branched molecules depends on the structures of the branches and the structures of branches play an important role in the enhancement of the TPA cross section. The designed molecules with stilbene and dithie- nothiophene as branched possess relatively larger two-photon absorption cross sections.

  7. Effects of the structure of the branches on the two-photon absorption properties for the multi-branched molecules with nitrogen (N) as coupling center

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    In order to investigate the effects of the structure of branches on the TPA properties for multi-branched molecules, the TPA cross section is calculated by using ZINDO/SOS method. The investigated molecules have different branches (chomorfores based on stilbene, dithienothiophene and flourene) with nitrogen(N) as coupling center. The results show that the cooperative enhancement in multi-branched molecules depends on the structures of the branches and the structures of branches play an important role in the enhancement of the TPA cross section. The designed molecules with stilbene and dithienothiophene as branched possess relatively larger two-photon absorption cross sections.

  8. X-ray absorption and infrared spectra of water and ice: A first-principles electronic structure study

    Science.gov (United States)

    Chen, Wei

    Water is of essential importance for chemistry and biology, yet the physics concerning many of its distinctive properties is not well known. In this thesis we present a theoretical study of the x-ray absorption (XA) and infrared (IR) spectra of water in liquid and solid phase. Our theoretical tools are the density functional theory (DFT), Car-Parrinello (CP) molecular dynamics (MD), and the so-called GW method. Since a systematic review of these ab initio methods is not the task of this thesis, we only briefly recall the main concepts of these methods as needed in the course of our exposition. The focus is, instead, an investigation of what is the important physics necessary for a better description of these excitation processes, in particular, core electron excitations (in XA) that reveal the local electronic structure, and vibrational excitations (in IR) associated to the molecular dynamics. The most interesting question we are trying to answer is: as we include better approximations and more complete physical descriptions of these processes, how do the aforementioned spectra reflect the underlying hydrogen-bonding network of water? The first part of this thesis consists of the first four chapters, which focus on the study of core level excitation of water and ice. The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, even the small effects of a temperature change in the liquid, are reproduced with quantitative detail using molecular configurations generated by ab initio molecular dynamics. We find that the spectral shape is controlled by two major modifications of the short range order that mark the transition from ice to water. One is associated to dynamic breaking of the hydrogen bonds which leads to a strong enhancement of the pre-edge intensity in the liquid. The other is due to densification, which follows the partial collapse of the hydrogen bond network and is

  9. Chemical structure of extracted copper from scrap Cu/ITO thin films in a room temperature ionic liquid containing iodine/iodide

    Science.gov (United States)

    Huang, Hsin-Liang; Huang, Hsin-Hung; Wei, Yu Jhe

    2016-05-01

    A RTIL (room temperature ionic liquid) containing iodine/iodide (RTIL-I) was studied to determine its coated copper extraction efficiency on the surface of scrap Cu/indium tin oxide (ITO) thin films. According to the X-ray absorption near edge structural spectra and transmission electron microscopy observations, about 95% of Cu with the size of 80 nm was stripped from scrap Cu/ITO thin film into the RTIL-I and then formed 90 nm of α-CuI and CuI2- within 30 min at 298 K. The 31P NMR (nuclear magnetic resonance) spectra suggests [PF6]- of the RTIL-I may enhance the extraction of nanoparticles into the RTIL-I.

  10. Preparation and Absorption Spectral Property of a Multifunctional Water-Soluble Azo Compound with D-π-A Structure, 4-(4- Hydroxy-1-Naphthylazo)Benzoic Acid

    Science.gov (United States)

    Hu, L.; Lv, H.; Xie, C. G.; Chang, W. G.; Yan, Z. Q.

    2015-07-01

    A multifunctional water-soluble azo dye with the D-π-A conjugated structure, 4-(4-hydroxy-1-naphthylazo) benzoic acid ( HNBA), was designed and synthesized using 1-naphanol as the electron donator, benzoic acid as the electron acceptor, and -N=N- as the bridging group. After its structure was characterized by FTIR, 1H NMR, and element analysis, the UV-Vis absorption spectral performance of the target dye was studied in detail. The results showed that the dye, combining hydroxyl group, azo group, and carboxyl group, possessed excellent absorption spectral properties (ɛ = 1.2·104 l·mol-1·cm-1) changing with pH and solvents. In particular, in polar and protonic water, it had excellent optical response to some metal ions, i.e., Fe3+ and Pb2+, which might make it a latent colorimetric sensor for detecting heavy metal ions.

  11. Mid-infrared electro-luminescence and absorption from AlGaN/GaN-based multi-quantum well inter-subband structures

    Science.gov (United States)

    Hofstetter, Daniel; Bour, David P.; Kirste, Lutz

    2014-06-01

    We present electro-modulated absorption and electro-luminescence measurements on chirped AlGaN/GaN-based multi-quantum well inter-subband structures grown by metal-organic vapour phase epitaxy. The absorption signal is a TM-polarized, 70 meV wide feature centred at 230 meV. At medium injection current, a 58 meV wide luminescence peak corresponding to an inter-subband transition at 1450 cm-1 (180 meV) is observed. Under high injection current, we measured a 4 meV wide structure peaking at 92.5 meV in the luminescence spectrum. The energy location of this peak is exactly at the longitudinal optical phonon of GaN.

  12. Mid-infrared electro-luminescence and absorption from AlGaN/GaN-based multi-quantum well inter-subband structures

    Energy Technology Data Exchange (ETDEWEB)

    Hofstetter, Daniel, E-mail: Daniel.Hofstetter@unine.ch [University of Neuchâtel, Institute of Physics, 51 Avenue de Bellevaux, Neuchâtel, CH–2009 (Switzerland); Bour, David P. [Avogy, Inc., 677 River Oaks Parkway, San Jose, California 95134 (United States); Kirste, Lutz [Fraunhofer Institute for Applied Solid State Physics (IAF), Tullastrasse 72, D-79108 Freiburg i. Brsg. (Germany)

    2014-06-16

    We present electro-modulated absorption and electro-luminescence measurements on chirped AlGaN/GaN-based multi-quantum well inter-subband structures grown by metal-organic vapour phase epitaxy. The absorption signal is a TM-polarized, 70 meV wide feature centred at 230 meV. At medium injection current, a 58 meV wide luminescence peak corresponding to an inter-subband transition at 1450 cm{sup −1} (180 meV) is observed. Under high injection current, we measured a 4 meV wide structure peaking at 92.5 meV in the luminescence spectrum. The energy location of this peak is exactly at the longitudinal optical phonon of GaN.

  13. Transmission photoemission electron microscopy for lateral mapping of the X-ray absorption structure of a metalloprotein in a liquid cell.

    Science.gov (United States)

    Panzer, D; Beck, C; Maul, J; Möller, M; Decker, H; Schönhense, G

    2008-11-01

    We use photoemission electron microscopy in an X-ray transmission mode for full-field imaging of the X-ray absorption structure of copper in the respiratory metalloprotein hemocyanin KLH1. It contains 160 oxygen binding sites. Each site reversibly binds one molecule oxygen between two copper atoms. In our setup, hemocyanin is dissolved in aqueous solution and enclosed in an ultra-high vacuum compatible liquid sample cell with silicon nitride membranes. The local X-ray absorption structure of the liquid sample is converted into photoelectrons at the microscope side of the cell acting as a photocathode. In this way, different copper valencies are laterally distinguished under in vivo-like conditions, attributed to Cu(I) in the deoxy-state and Cu(II) in the oxy-state.

  14. High resolution spectrometer for extended x-ray absorption fine structure measurements in the 6 keV to 15 keV energy range

    Science.gov (United States)

    Seely, J. F.; Hudson, L. T.; Henins, Albert; Feldman, U.

    2016-11-01

    A Cauchois transmission-crystal spectrometer has been developed with high crystal resolving power in the 6 keV-15 keV energy range and sufficient sensitivity to record single-shot spectra from the Lawrence Livermore National Laboratory (LLNL) Titan laser and other comparable or more energetic lasers. The spectrometer capabilities were tested by recording the W L transitions from a laboratory source and the extended x-ray absorption fine structure (EXAFS) spectrum through a Cu foil.

  15. Inverted Ultrathin Organic Solar Cells with a Quasi-Grating Structure for Efficient Carrier Collection and Dip-less Visible Optical Absorption

    Science.gov (United States)

    in, Sungjun; Park, Namkyoo

    2016-02-01

    We propose a metallic-particle-based two-dimensional quasi-grating structure for application to an organic solar cell. With the use of oblate spheroidal nanoparticles in contact with an anode of inverted, ultrathin organic solar cells (OSCs), the quasi-grating structure offers strong hybridization between localized surface plasmons and plasmonic gap modes leading to broadband (300~800 nm) and uniform (average ~90%) optical absorption spectra. Both strong optical enhancement in extreme confinement within the active layer (90 nm) and improved hole collection are thus realized. A coupled optical-electrical multi-physics optimization shows a large (~33%) enhancement in the optical absorption (corresponding to an absorption efficiency of ~47%, AM1.5G weighted, visible) when compared to a control OSC without the quasi-grating structure. That translates into a significant electrical performance gain of ~22% in short circuit current and ~15% in the power conversion efficiency (PCE), leading to an energy conversion efficiency (~6%) which is comparable to that of optically-thick inverted OSCs (3-7%). Detailed analysis on the influences of mode hybridization to optical field distributions, exciton generation rate, charge carrier collection efficiency and electrical conversion efficiency is provided, to offer an integrated understanding on the coupled optical-electrical optimization of ultrathin OSCs.

  16. Growth, structure, defects and polarized absorption spectral properties of Er:Yb:YCa4O(BO3)3 crystals

    Science.gov (United States)

    Zhong, Degao; Teng, Bing; Kong, Weijin; Zhang, Shiming; Li, Yuyi; Li, Jianhong; Yang, Liting; Cao, Lifeng; Van Smaalen, Sander

    2016-01-01

    YCa4O(BO3)3 (YCOB) crystals co-doped with 3 at% Er3+ and 20 at% Yb3+ were successfully grown by the Czochralski method. X-ray powder diffraction (XRPD) results show that the as-grown Er:Yb:YCOB crystal belongs to the monoclinic system with space group Cm. And the lattice parameters are a=8.076(8) Å, b=16.023(7) Å, c=3.528(4) Å and β=101.15(4)°. Crystal defects were revealed by chemical etching experiments. The density of etch pits, attributed to dislocations and observed on (010) planes, was found to be not uniform along the crystal diameter. The detailed polarized absorption spectra were measured. The polarized absorption cross sections at 977 nm are 1.01×10-20, 1.22×10-20 and 1.05×10-20 cm2 for E//X, E//Y and E//Z, respectively. And the polarized absorption cross sections at 1538 nm is about 1.86×10-20 cm2 for both E//X and E//Z, but for E//Y the result is 1.03×10-20 cm2, which is much smaller. The relationship between the crystal structure and absorption spectra was discussed.

  17. Structural evolution mechanisms of amorphous and liquid As2Se3 at high pressures

    Science.gov (United States)

    Properzi, L.; Santoro, M.; Minicucci, M.; Iesari, F.; Ciambezi, M.; Nataf, L.; Le Godec, Y.; Irifune, T.; Baudelet, F.; Di Cicco, A.

    2016-06-01

    The elusive structure of compressed, melt-quenched As2Se3 was studied in both its liquid and amorphous form up to 4.4 and 30 GPa, respectively, by means of x-ray absorption spectroscopy and diffraction. The evolution of the short-range structure is studied by As and Se multiple K -edge extended x-ray absorption fine structure (EXAFS) refinement, while changes in intermediate-range ordering are revealed by x-ray diffraction and near-edge structures. In the liquid, at the nearest-neighbor length scales, a gradual disordering and slight elongation of the As-Se average distances is observed, preserving the local coordination upon increasing pressure, whereas substantial compression and disordering are observed at intermediate distances. Similarly, in the amorphous form we found a progressive slight elongation and disordering of the first-neighbor As-Se average distance R (from ˜2.42 to 2.44 Å) and bond variance σ2 (from ˜0.004 to 0.008 Å2) upon increasing pressures up to 30 GPa. On the other hand, gradual shortening of the second and farther neighbor distances, more evident below 15 GPa, are compatible with data analysis. No sign of crystallization and gradual metallization are observed for amorphous a-As2Se3 up to 30 GPa. The emerging picture for the structure evolution under high pressures is a compaction mechanism involving mainly changes at intermediate distances, weakly affecting the first-neighbor bonding character.

  18. 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.

  19. Preparation of Organic Semiconductor PTCDA and Studies on Its Crystal Structure and the Absorption Spectrum①②

    Institute of Scientific and Technical Information of China (English)

    ZHANGFujia; LIUFengmin; 等

    1997-01-01

    Organic semiconductoe3,4,9,10-perylenetetracarboxylic dianhydride(PTCDA)has been synthetized with 1,8-naphthalic anhydride using chemical method.X-ray diffraction spectrum shows that it is monoclinic.Visible absorption spectrum shows that its gap band is 2.2eV with singlet exciton bandwidth of 0.9eV.

  20. Introduction of dielectric phthalocyanine copper into nano-structure Fe3O4 for excellent microwave absorption

    Science.gov (United States)

    Dong, Shihua; Meng, Fanbin; Jia, Kun; Liu, Xiaobo

    2015-05-01

    Phthalocyanine copper/magnetite (CuPc/Fe3O4) magnetic nanohybrids were synthesized from CuPc and FeCl3·6H2O via a facile solvent-thermal route. The nanohybrids were monodispersed solid nanospheres and the diameter can be adjusted by polymerization degree of CuPc. Importantly, the as-prepared CuPc/Fe3O4 nanohybrids showed excellent microwave absorption properties due to the introduction of dielectric CuPc. A reflection loss ≤-5 dB from 10.0 GHz to 18.0 GHz with multi-frequency microwave absorption was exhibited, and the maximum reflection loss reached to -32.96 dB at 14.50 GHz. Furthermore, the microwave absorption property can be tuned easily by varying polymerization degree of CuPc and the layer thickness of the samples, respectively. Thus, these results offered a promising strategy for the fabrication of absorbents for thin-thickness and strong-absorption microwave absorbing materials with working frequencies adjustable over a wide range.

  1. Space-time structure of auroral radio absorption events observed with the imaging riometer at South Pole

    International Nuclear Information System (INIS)

    An imaging riometer system comprising 49 independent beams has been operating at South Pole station since January 1988. A study of intense, short-duration events from the premidnight sector has defined their typical shape as elliptical, with axial ratio 2.3 oriented along the local L shell. The space-time evolution shows rapid intensifications of the moving absorption patches. 15 refs

  2. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, K.S.

    2000-05-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

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

    International Nuclear Information System (INIS)

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

  4. Absorption Spectra of Astaxanthin Aggregates

    CERN Document Server

    Olsina, Jan; Minofar, Babak; Polivka, Tomas; Mancal, Tomas

    2012-01-01

    Carotenoids in hydrated polar solvents form aggregates characterized by dramatic changes in their absorption spectra with respect to monomers. Here we analyze absorption spectra of aggregates of the carotenoid astaxanthin in hydrated dimethylsulfoxide. Depending on water content, two types of aggregates were produced: H-aggregates with absorption maximum around 390 nm, and J-aggregates with red-shifted absorption band peaking at wavelengths >550 nm. The large shifts with respect to absorption maximum of monomeric astaxanthin (470-495 nm depending on solvent) are caused by excitonic interaction between aggregated molecules. We applied molecular dynamics simulations to elucidate structure of astaxanthin dimer in water, and the resulting structure was used as a basis for calculations of absorption spectra. Absorption spectra of astaxanthin aggregates in hydrated dimethylsulfoxide were calculated using molecular exciton model with the resonance interaction energy between astaxanthin monomers constrained by semi-e...

  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)

    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 CO2, was evaluated in three absorption columns built of Pyrex glass, with a diameter of 0.1016 m, of 1.5 m in height, 0.0081m2 cross-sectional area, packed with every kind of material: metallic, polymeric and ceramic, processing a gas flow of 20m3 / h at 9% CO2, 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 CO2, 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 H2SO4 aqueous solution, and allowed an absorption efficiency of CO2, 2% lower than that presented by the material metallic. The ceramic material found to be the hardest of the three materials studied

  6. Charge transfer and local structure distortion in Zn-doped LaFe{sub 1−x}Co{sub x}AsO

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Jie, E-mail: chengj@njupt.edu.cn [College of Science, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210046 (China); Chu, Wangsheng [National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029 (China); Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Liu, Shengli; Li, Yongtao [College of Science, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210046 (China); Xu, Zhu-an, E-mail: zhuan@zju.edu.cn [Department of Physics, Zhejiang University, Hangzhou 310027 (China); Wu, Ziyu [National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029 (China); Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China)

    2014-10-15

    To understand the significant suppression of the superconducting transition temperature T{sub c} by non-magnetic Zn impurity, Zn doping effect on the electronic structure and local structure distortion for the superconductor LaFe{sub 1−x−y}Co{sub x}Zn{sub y}AsO have been investigated by X-ray absorption spectroscopy (XAS). Fe and As K-edge X-ray absorption near-edge spectroscopy (XANES) point out the charge distribution between Fe and As atoms in the presence of Zn impurities. Moreover, doping by Zn impurities the local lattice structure is finely modulated probed by Fe and As extend X-ray absorption fine structure (EXAFS). With Zn doping the Fe-As bond is rigid, while the distance of Fe-Fe pairs increases. That leads to a more distorted FeAs{sub 4} tetrahedron in the presence of Zn impurities. Therefore, in LaFe{sub 1−x}Co{sub x}Zn{sub y}AsO system the severe suppression of T{sub c} by Zn impurity is mostly associated with the more distorted FeAs{sub 4} tetrahedron.

  7. On the local structure of Ti during in situ desorption of Ti(OBu)4 and TiCl3 doped NaAlH4

    International Nuclear Information System (INIS)

    The local structures of Ti doped NaAlH4 were investigated with extended X-ray absorption fine structure (EXAFS) and X-ray absorption near edge structure (XANES) using Ti(OBu)4 and TiCl3 precursors. The local structures were linked to literature data on hydrogen desorption and absorption kinetics. In the Ti(OBu)4 doped NaAlH4, butoxide or decomposition products thereof (C, O atoms) was bonded to Ti after ball-milling, inhibiting the performance of the Ti catalyst. Upon heating, the C and O atoms were removed and Ti-Al species were formed. The thermodynamical most stable specie, TiAl3, was not formed at T 3 doped NaAlH4. Probably the initially present butoxide group gave rise to inhibition of its formation. Besides that, the butoxide or decompostion products thereof (C, O atoms) are also suspected to interfere with the hydrogen uptake of a desorbed NaAlH4

  8. RESIDUAL STRENGTH OF CHOPPED STRAND MAT GLASS FIBRE/EPOXY COMPOSITE STRUCTURES: EFFECT OF TEMPERATURE AND WATER ABSORPTION

    Directory of Open Access Journals (Sweden)

    M. M. Rahman

    2011-12-01

    Full Text Available The residual strength of chopped strand mat glass fibre/epoxy composites following exposure to different hygrothermal conditions was investigated. All residual tests were carried out according to ASTM D 3479 and D 3039 on tension-tension fatigue with a frequency of 5 Hz, a stress ratio of R= 0.5and maximum stress σmax = 60 MPa. The residual strength curves were used to investigate the strength of chopped strand mat glass fibre/epoxy under the effect of temperature and the interactive environment of water absorption and temperature. The results showed that the chopped strand mat glass fibre/epoxy had high resistance toward tension-tension fatigue loading. However, the degradation of the tensile residual strength of chopped strand mat glass fibre/epoxy was significant with high water absorption at an elevated temperature.

  9. Structure of the absorption spectra of the quasars Q 0420-388 and Q 1101-264

    International Nuclear Information System (INIS)

    In the framework of shock-wave model of numerous Ly α absorption lines in spectra of remote quasars, which relate their origin to absorbing areas in the shells of metagalactic shock waves, the recently obtained quasars spectra Q 0420-388 and Q 1101-264 have been analyzed. It is shown that more than 50% of narrow Ly α absorption lines are in ''doublets''-pairs of close (adjacent in the spectrum, as a rule) lines with similar equivalent widths. The fact agrees well with the predictions of the shock-wave model. Line distribution over H I densities in the eyesight ray expected for the model is calculated and agrees with the distribution found by Atwood et al. by the sampling of Ly α unblended lines in the Q 0420-388 and Q 1101-264 spectra

  10. Sub-Doppler direct infrared laser absorption spectroscopy in fast ion beams: The fluorine hyperfine structure of HF +

    Science.gov (United States)

    Coe, J. V.; Owrutsky, J. C.; Keim, E. R.; Agman, N. V.; Hovde, D. C.; Saykally, R. J.

    1989-04-01

    We report the development of a new general technique for measuring vibration-rotation spectra of molecular ions with sub-Doppler resolution and with accurate determination of the mass and number density of the carriers of all spectral features. With this method, called direct laser absorption spectroscopy in fast ion beams (DLASFIB), we have carried out the first observation of direct absorption of photons by ions in a fast ion beam. Hyperfine-resolved vibration-rotation transitions of HF+ have been measured, and along with optical combination differences and laser magnetic resonance data, have been analyzed to yield the fluorine hyperfine parameters a, b, c and d for both v=0 and v=1 in the X 2Π state. Comparisons with many-body perturbation theory results are presented.

  11. Sub-Doppler direct infrared laser absorption spectroscopy in fast ion beams: The fluorine hyperfine structure of HF/sup +/

    Energy Technology Data Exchange (ETDEWEB)

    Coe, J.V.; Owrutsky, J.C.; Keim, E.R.; Agman, N.V.; Hovde, D.C.; Saykally, R.J.

    1989-04-15

    We report the development of a new general technique for measuring vibration--rotation spectra of molecular ions with sub-Doppler resolution and with accurate determination of the mass and number density of the carriers of all spectral features. With this method, called direct laser absorption spectroscopy in fast ion beams (DLASFIB), we have carried out the first observation of direct absorption of photons by ions in a fast ion beam. Hyperfine-resolved vibration--rotation transitions of HF/sup +/ have been measured, and along with optical combination differences and laser magnetic resonance data, have been analyzed to yield the fluorine hyperfine parameters a, b, c and d for both v = 0 and v = 1 in the X /sup 2/Pi state. Comparisons with many-body perturbation theory results are presented.

  12. Sub-Doppler direct infrared laser absorption spectroscopy in fast ion beams: The fluorine hyperfine structure of HF+

    International Nuclear Information System (INIS)

    We report the development of a new general technique for measuring vibration--rotation spectra of molecular ions with sub-Doppler resolution and with accurate determination of the mass and number density of the carriers of all spectral features. With this method, called direct laser absorption spectroscopy in fast ion beams (DLASFIB), we have carried out the first observation of direct absorption of photons by ions in a fast ion beam. Hyperfine-resolved vibration--rotation transitions of HF+ have been measured, and along with optical combination differences and laser magnetic resonance data, have been analyzed to yield the fluorine hyperfine parameters a, b, c and d for both v = 0 and v = 1 in the X 2Pi state. Comparisons with many-body perturbation theory results are presented

  13. A study of structural differences between TBM patients' and non-TBM persons' CSF using UV-Vis absorption spectroscopy

    Science.gov (United States)

    Xu, Fangcheng; Wang, Xin; Xu, Huajia; Wang, Kai

    2016-01-01

    Tuberculous meningitis (TBM) is a very common infectious disease in the central nervous system. The delay of diagnosing and treating TBM will lead to high disability and mortality of TBM. Hence, it is very important to promptly diagnose TBM early. In this work, we proposed a new method for diagnosing TBM with CSF samples by using UV-Vis absorption spectroscopy. CSF samples from TBM patients and non-TBM persons were compared, and the sensitivity, specificity, accuracy, positive predictive value reached 83.6%, 69.8%, 77.2%, 76.1% respectively. Our work indicated investigation of CSF using UV-Vis absorption spectroscopy might become a potentially useful method for TBM diagnosis.

  14. Local structure of Ge quantum dots determined by combined numerical analysis of EXAFS and XANES data.

    Science.gov (United States)

    Zhang, Yuanpeng; Ersoy, Osman; Karatutlu, Ali; Little, William; Sapelkin, Andrei

    2016-01-01

    The sensitivity of X-ray absorption near-edge structure (XANES) to the local symmetry has been investigated in small (∼4 nm) matrix-free Ge quantum dots. The FDMNES package was used to calculate the theoretical XANES spectra that were compared with the experimental data of as-prepared and annealed nanoparticles. It was found that XANES data for an as-prepared sample can only be adequately described if the second coordination shell of the diamond-type structural model is included in the FDMNES calculations. This is in contrast to the extended X-ray absorption fine-structure data that show only the first-shell signal. These results suggest that, despite the high degree of disorder and a large surface-to-volume ratio, as-prepared small Ge quantum dots retain the diamond-type symmetry beyond the first shell. Furthermore, we utilized this sensitivity of XANES to the local symmetry to study annealed Ge quantum dots and found evidence for significant structural distortion which we attribute to the existence of surface disorder in the annealed oxygen-free Ge quantum dots. PMID:26698071

  15. Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

    DEFF Research Database (Denmark)

    Frimand, Kenneth; Bohr, Henrik; Jalkanen, Karl J.;

    2000-01-01

    A detailed comparative study of structures, vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra has been carried out for the zwitterionic structure of the amino acid L-alanine. Theoretically determined structures necessary for deriving VA and VCD spectra were calculated...... with three different solvation approaches: the zwitterion surrounded by explicit water molecules only, the zwitterion embedded in a self-consistent reaction field (Onsager model) and the zwitterion plus the explicit water molecules embedded in a self-consistent reaction field. The structures were optimized...... at the density functional theory level using the B3LYP functional with the 6-31G* basis set. The Hessians and atomic polar tensors and atomic axial tensors were all calculated at the B3LYP/6-31G* level of theory. An important result is the method of treating solvent effects by both adding explicit water...

  16. Electronic structure, magnetic and structural properties of Ni doped ZnO nanoparticles

    International Nuclear Information System (INIS)

    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 L3,2 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 L3,2-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 L3,2-edge show the absence of Zn-vacancies. The magnetization measurements performed at room temperature shows that pure and Ni doped ZnO exhibits ferromagnetic behavior

  17. Electronic structure, magnetic and structural properties of Ni doped ZnO nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Shalendra, E-mail: shailuphy@gmail.com [School of Materials Science and Engineering, Changwon National University, 9 Sarim dong, Changwon 641 773 (Korea, Republic of); Vats, Prashant [Material Science Research Laboratory, Department of Physics, S. V. College, Aligarh 202001, Uttar Pradesh (India); Gautam, S. [Advanced Analysis Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Gupta, V.P.; Verma, K.D. [Material Science Research Laboratory, Department of Physics, S. V. College, Aligarh 202001, Uttar Pradesh (India); Chae, K.H. [Advanced Analysis Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Hashim, Mohd [Department of Applied Physics, Aligarh Muslim University, Aligarh 202-002 (India); Choi, H.K., E-mail: hkchoi99@changwon.ac.kr [Department of Mechatronics Convergence, College of Engineering, Changwon National University, Changwon 641 773 (Korea, Republic of)

    2014-11-15

    Highlights: • XRD, and HR-TEM results show the single phase nature of Ni doped ZnO nanoparticles. • dc magnetization results indicate the RT-FM in Ni doped ZnO nanoparticles. • Ni L{sub 3,2} edge NEXAFS spectra infer that Ni ions are in +2 valence state. • O K edge NEXAFS spectra show that O vacancy increases with Ni doping in ZnO. - Abstract: We report structural, magnetic and electronic structural properties of Ni doped ZnO nanoparticles prepared by auto-combustion method. The prepared nanoparticles were characterized by using X-ray diffraction (XRD), high resolution transmission electron microscopy (HR-TEM), near edge X-ray absorption fine structure (NEXAFS) spectroscopy, and dc magnetization measurements. The XRD and HR-TEM results indicate that Ni doped ZnO nanoparticles have single phase nature with wurtzite lattice and exclude the presence of secondary phase. NEXAFS measurements performed at Ni L{sub 3,2}-edges indicates that Ni ions are in +2 valence state and exclude the presence of Ni metal clusters. O K-edge NEXAFS spectra indicate an increase in oxygen vacancies with Ni-doping, while Zn L{sub 3,2}-edge show the absence of Zn-vacancies. The magnetization measurements performed at room temperature shows that pure and Ni doped ZnO exhibits ferromagnetic behavior.

  18. Anomalous structural behavior in the metamagnetic transition of FeRh thin films from a local viewpoint

    Science.gov (United States)

    Wakisaka, Yuki; Uemura, Yohei; Yokoyama, Toshihiko; Asakura, Hiroyuki; Morimoto, Hiroyuki; Tabuchi, Masao; Ohshima, Daiki; Kato, Takeshi; Iwata, Satoshi

    2015-11-01

    The metamagnetic transition in FeRh thin films has been investigated via temperature-dependent x-ray-absorption fine-structure spectroscopy in order to gain correlations between magnetization and local electronic and geometric structures. According to the Fe and Rh K -edge x-ray-absorption near-edge structure (XANES), strong hybridization between Fe and Rh was revealed to exist. This Fe-Rh hybridization was observed to decrease during the phase transition from the antiferromagnetic (AFM) to ferromagnetic (FM) phases from the systematic change in the Fe K -edge XANES. In addition, only the Debye-Waller factor of the Fe-Fe pair in the AFM phase was observed to be considerably enhanced when compared with that in the FM phase, which was ascribed to local structural fluctuation inherent in the AFM phase. By considering the different features of the exchange interactions in Fe-Rh and Fe-Fe, this anomalous behavior is interpreted as being consistent with the recent theoretical study proposing the local fluctuations of spin and structure. Therefore, we consider that the local spin and Fe-Fe distance fluctuations play an important role in driving the metamagnetic transition, whereas the Fe-Rh hybridization correlates with the static stability of each magnetic phase.

  19. Influence of structural disorder on soft x-ray optical behavior of NbC thin films

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Amol, E-mail: amolphy@rrcat.gov.in, E-mail: rrcat.amol@gmail.com; Modi, Mohammed H.; Sinha, A. K.; Lodha, G. S. [Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore 452 013 (India); Rajput, Parasmani [Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India)

    2015-05-07

    Structural and chemical properties of compound materials are modified, when thin films are formed from bulk materials. To understand these changes, a study was pursued on niobium carbide (NbC) thin films of different thicknesses deposited on Si (100) substrate using ion beam sputtering technique. Optical response of the film was measured in 4–36 nm wavelength region using Indus-1 reflectivity beamline. A discrepancy in soft x-ray performance of NbC film was observed which could not be explained with Henke's tabulated data (see http://henke.lbl.gov/optical{sub c}onstants/ ). In order to understand this, detailed structural and chemical investigations were carried out using x-ray reflectivity, grazing incidence x-ray diffraction, x-ray absorption near edge structure, extended x-ray absorption fine structure, and x-ray photoelectron spectroscopy techniques. It was found that the presence of unreacted carbon and Nb deficiency due to reduced Nb-Nb coordination are responsible for lower soft x-ray reflectivity performance. NbC is an important material for soft x-ray optical devices, hence the structural disorder need to be controlled to achieve the best performances.

  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.