WorldWideScience

Sample records for edge x-ray absorption

  1. Measurement of X-ray attenuation coefficients around K-absorption edges using Fe Kα X-rays

    International Nuclear Information System (INIS)

    Kerur, B.R.; Thontadarya, S.R.; Hanumaiah, B.

    1993-01-01

    The x-ray mass attenuation coefficients were measured around the K-absorption edges of elements in the range 16 ≤ Z ≤ 30 using Fe Kα x-rays of energy 6.400 keV, which is the weighted average energy of Kα 1 and Kα 2 x-ray components from the 57 Co radioactive source. Kβ x-rays were almost eliminated by the differential absorption technique. The small difference in energy between Kα 1 and Kα 2 , 13 eV, was shown to be inconsequential by comparing the measured and theoretical values of μ/ρ for standard materials such as Al, Cu, Mo and Ta. The effect of fine structure of the K-absorption edge on μ/ρ was elucidated by using the compounds of elements in the range 16 ≤ X ≤ 30, containing one element with its K-absorption edge energy (E k ) close to the incident photon energy (E x ). The results clearly indicate the validity of the theoretical mixture rule for all those compounds whose K edge is far away from the incident energy but show deviations of as much as 10% for the manganese compound whose K edge is 140 eV above E x and about 12% for the chromium compound whose K edge is 410 eV below E x . These deviations are attributed to the possible influence of resonance Raman scattering when the incident photon energy E x is less than the edge and to the influence of EXAFS when E x is more than the edge energy. (Author)

  2. X-ray speckle contrast variation at a sample-specific absorption edges

    International Nuclear Information System (INIS)

    Retsch, C. C.; Wang, Y.; Frigo, S. P.; Stephenson, G. B.; McNulty, I.

    2000-01-01

    The authors measured static x-ray speckle contrast variation with the incident photon energy across sample-specific absorption edges. They propose that the variation depends strongly on the spectral response function of the monochromator. Speckle techniques have been introduced to the x-ray regime during recent years. Most of these experiments, however, were done at photon energies above 5 keV. They are working on this technique in the 1 to 4 keV range, an energy range that includes many important x-ray absorption edges, e.g., in Al, Si, P, S, the rare-earths, and others. To their knowledge, the effect of absorption edges on speckle contrast has not yet been studied. In this paper, they present their initial measurements and understanding of the observed phenomena

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  4. Measurement of X-ray mass attenuation coefficient of nickel around the K-edge using synchrotron radiation based X-ray absorption study

    International Nuclear Information System (INIS)

    Roy, Bunty Rani; Rajput, Parasmani; Jha, S.N.; Nageswara Rao, A.S.

    2015-01-01

    The work presents the X-ray absorption fine structure (XAFS) technique for measuring the X-ray mass attenuation coefficient of nickel metal foil in the X-ray energy range of 8271.2–8849.4 eV using scanning XAFS beam line (BL-09) at Indus-2 synchrotron radiation source facility, Raja Ramanna Centre for Advanced Technology (RRCAT) at Indore, India. The result represents the X-ray mass attenuation coefficient data for 0.02 mm thick Ni metal foil in the XAFS region of Ni K-edge. However, the results are compared to theoretical values using X-COM. There is a maximum deviation which is found exactly near the K-edge jump and decreases as we move away from the absorption edge. Oscillatory structure appears just above the observed absorption edge i.e., 8348.7 eV and is confined to around 250 eV above the edge. - Highlights: • Mass attenuation coefficient measurements of nickel using synchrotron radiation. • The measurements were taken exactly near the Ni K-edge at an energy step of 1 eV. • A maximum deviation is found near the K-edge

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  6. X-ray Absorption Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yano, Junko; Yachandra, Vittal K.

    2009-07-09

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

  7. Anomalous x-ray attenuation coefficients around the absorption edges using Mn Ksub(α) and Cu Ksub(α) x-rays

    International Nuclear Information System (INIS)

    Kerur, B.R.; Thontadarya, S.R.; Hanumaiah, B.

    1994-01-01

    The x-ray attenuation coefficients for three elements and for eight compounds are determined, adopting the method developed by employing a proportional counter, with a view to study the effect of fine structure on the mass attenuation coefficient values using Mn K α and Cu K α x-rays derived from K x-ray emitters, 55 Fe and 65 Zn radioactive sources, by a differential absorption technique. It is experimentally established that a small difference in energy between K α1 and K α2 (11 eV in the case of Mn K α and 24 eV in the case of the Cu K α x-ray) is inconsequential by comparing the measured and theoretical values of μ/ρ for standard elements, aluminium, copper and tantalum. The effect of fine structure on μ/ρ values is studied using the compounds containing one element with its absorption edge close to the incident photon energy. Results obtained in the present investigation show the nonvalidity of the mixture rule above the edge and also below the edge, ranging from about 600 eV below the edge to about 1500 eV about the edge. The contribution of resonance Raman scattering to the attenuation coefficient and indications to the presence of pre-edge structure similar to EXAFS are discussed. (author)

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-06-15

    We have studied by X-ray absorption spectroscopy the local environment of Mn in highly homogeneous Ga{sub 1-x}Mn{sub x}N (0.06<x<0.14) thin epilayers grown by molecular beam epitaxy on [0001] SiC substrates. The measurements were performed in fluorescence mode around the Ga and Mn K-edges. In this report, we focus our attention to the X-ray absorption near edge spectroscopy (XANES) results. The comparison of the XANES spectra corresponding to the Ga and Mn edges indicates that Mn is substitutional to Ga in all samples studied. The XANES spectra measured at the Mn absorption edge shows in the near-edge region a double peak and a shoulder below the absorption edge and the main absorption peak after the edge, separated around 15 eV above the pre-edge structure. We have compared the position of the edge with that of MnO (Mn{sup 2+}) and Mn{sub 2}O{sub 3} (Mn{sup 3+}). All samples studied present the same Mn oxidation state, 2{sup +}. In order to interprete the near-edge structure, we have performed ab initio calculations with a 2 x 2 x 1supercell ({proportional_to}6% Mn) using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of Mn anti-bonding t{sub 2g} bands, which are responsible for the pre-edge absorption. The shoulder and main absorption peaks are due to transitions from the valence band 1s-states of Mn to the p-contributions of the conduction bands. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  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.

    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

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

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

    NARCIS (Netherlands)

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

    2009-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-12-15

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

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-01-01

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

  17. Measurement of mass attenuation coefficients around the K absorption edge by parametric X-rays

    International Nuclear Information System (INIS)

    Tamura, Masaya; Akimoto, Tadashi; Aoki, Yohei; Ikeda, Jiro; Sato, Koichi; Fujita, Fumiyuki; Homma, Akira; Sawamura, Teruko; Narita, Masakuni

    2002-01-01

    When electrons at relativistic velocities pass through a crystal plate, such as silicon, photons are emitted around the Bragg angle for X-ray diffraction. This phenomenon is called parametric X-ray radiation (PXR). The monochromaticity and directivity of PXR are adequate and the energy can be changed continuously by rotating the crystal. This study measured the mass attenuation coefficient around the K-shell absorption edge of Nb, Zr and Mo as a PXR application of monochromatic hard X-ray radiation sources

  18. Measurement of mass attenuation coefficients around the K absorption edge by parametric X-rays

    CERN Document Server

    Tamura, M; Aoki, Y; Ikeda, J; Sato, K; Fujita, F; Homma, A; Sawamura, T; Narita, M

    2002-01-01

    When electrons at relativistic velocities pass through a crystal plate, such as silicon, photons are emitted around the Bragg angle for X-ray diffraction. This phenomenon is called parametric X-ray radiation (PXR). The monochromaticity and directivity of PXR are adequate and the energy can be changed continuously by rotating the crystal. This study measured the mass attenuation coefficient around the K-shell absorption edge of Nb, Zr and Mo as a PXR application of monochromatic hard X-ray radiation sources.

  19. Study of non-validity of mixture rule near K-absorption edges by X-ray spectrometric technique

    International Nuclear Information System (INIS)

    Sharanabasappa; Chitralekha, A.; Kerur, B.R.; Anilkumar, S.

    2012-01-01

    X-ray spectrometric technique has been described to determine the X-ray mass attenuation coefficient, μ/ρ, of X-rays employing HPGe X-ray detector and radioactive sources. The photon intensity is measured by gating the channel of the spectrometer at FWHM/photo peak. Using the technique the 'best value' values of μ/ρ were obtained for those thicknesses which lie in the transmission (T) range 0.5 ≥ T ≥ 0.02. Total attenuation cross sections for other elements and lead compounds were measured at photon energies from 17 to 88 keV to study the Bragg's additivity law near the absorption edge of the lead. The measured values of mass attenuation coefficient values are compared with theoretical values obtained using Winxcom (programme). This study suggests that measured mass attenuation coefficient values at and near absorption edges differ from the theoretical value by about 17-23%. (author)

  20. Chemical shift of Mn and Cr K-edges in X-ray absorption

    Indian Academy of Sciences (India)

    ... Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 36; Issue 6. Chemical shift of Mn and Cr K-edges in X-ray absorption spectroscopy with synchrotron radiation. D Joseph A K Yadav S N Jha D Bhattacharyya. Volume 36 Issue 6 November 2013 pp ...

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

    International Nuclear Information System (INIS)

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

    1991-01-01

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

  2. 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.

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

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

    International Nuclear Information System (INIS)

    Wernet, Philippe

    2009-01-01

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

  6. F K-edge soft X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Sugimura, Tetsuro; Kawai, Jun; Maeda, Kuniko; Fukushima, Akiko; Shin, S.; Motoyama, Muneyuki; Nakajima Tsuyoshi

    2001-01-01

    We measured F X-ray absorption spectra of various fluorine compounds using a synchrotron radiation at KEK-PF. The absorption spectra were measured using X-ray fluorescence yield (XFY) and total electron yield (TEY) methods. Change of the spectral shape has a relation to the metal-fluorine bond distance. By comparing with the experimental spectrum and calculated spectrum, F 2p state density is divined into up and down states. (author)

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  8. X-ray K-absorption edge of zirconium in some perovskite type zirconates

    Energy Technology Data Exchange (ETDEWEB)

    Chougule, B K; Patil, R N [Shivaji Univ., Kolhapur (India). Dept. of Physics

    1979-01-01

    The chemical shifts in the X-ray K-absorption edges of zirconium in the zirconates of calcium, strontium, barium and lead and zirconium oxide have been investigated employing a 400 mm bent crystal X-ray spectrograph. It has been found that the discontinuity shifts towards the high energy side with respect to that in the pure metal and that the chemical shift depends upon the size of the next nearest cation. The larger the size of the cation, smaller is the chemical shift. Dependence of the shift on the crystal structure and the packing factor of the perovskite is also reported.

  9. 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.

  10. Determination of the separation between the soft X-ray K-emission and K-absorption edges in beryllium metal from self-absorption studies

    International Nuclear Information System (INIS)

    Crisp, R.S.

    1979-01-01

    Recent theoretical studies have aroused interest in the phonon broadening of the soft X-ray emission and absorption edges and the shift between them. Using a self-absorption technique a separation of about 0.2 eV is shown to exist between the edges in Be metal. This shift explains the very small self-absorption effects previously observed in Be. (Auth.)

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

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

    Science.gov (United States)

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

    1993-01-01

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

  13. Determination of the separation between the soft X-ray K-emission and K-absorption edges in beryllium metal from self-absorption studies

    International Nuclear Information System (INIS)

    Crisp, R.S.

    1979-01-01

    Recent theoretical studies have aroused interest in the phonon broadening of the soft X-ray emission and absorption edges and the shift between them. Using a self-absorption technique a separation of about 0.2 eV is shown to exist between the edges in Be metal. This shift explains the very small self-absorption effects previously observed in Be by Crisp (1977). (Auth.)

  14. X-ray absorption in atomic potassium

    International Nuclear Information System (INIS)

    Gomilsek, Jana Padeznik; Kodre, Alojz; Arcon, Iztok; Nemanic, Vincenc

    2008-01-01

    A new high-temperature absorption cell for potassium vapor is described. X-ray absorption coefficient of atomic potassium is determined in the energy interval of 600 eV above the K edge where thresholds for simultaneous excitations of 1s and outer electrons, down to [1s2p] excitation, appear. The result represents also the atomic absorption background for XAFS (X-ray absorption fine structure) structure analysis. The K ionization energy in the potassium vapor is determined and compared with theoretical data and with the value for the metal

  15. X-ray reflectivity of cobalt and titanium in the vicinity of the Lsub(2,3) absorption edges

    International Nuclear Information System (INIS)

    Bremer, J.; Kaihola, L.; Keski-Kuha, R.

    1980-01-01

    X-ray reflectivity across cobalt and titanium Lsub(2,3) absorption edges was measured as a function of energy by means of continuous radiation from a tungsten anode in a grating spectrometer. The real and imaginary parts of the refractive index were obtained from the absorption curves and an exact Kramers-Kronig analysis. A measured fine structure in the reflected intensities was interpreted as an effect of white lines in the absorption spectra. The x-ray intensity was calculated as a function of energy by means of the Fresnel formula. (author)

  16. Theoretical approaches to x-ray absorption fine structure

    International Nuclear Information System (INIS)

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

    2000-01-01

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

  17. K-edge x-ray-absorption spectroscopy of laser-generated Kr+ and Kr2+

    International Nuclear Information System (INIS)

    Southworth, S. H.; Arms, D. A.; Dufresne, E. M.; Dunford, R. W.; Ederer, D. L.; Hoehr, C.; Kanter, E. P.; Kraessig, B.; Landahl, E. C.; Peterson, E. R.; Rudati, J.; Santra, R.; Walko, D. A.; Young, L.

    2007-01-01

    Tunable, polarized, microfocused x-ray pulses were used to record x-ray absorption spectra across the K edges of Kr + and Kr 2+ produced by laser ionization of Kr. Prominent 1s→4p and 5p excitations are observed below the 1s ionization thresholds in accord with calculated transition energies and probabilities. Due to alignment of 4p hole states in the laser-ionization process, the Kr + 1s→4p cross section varies with respect to the angle between the laser and x-ray polarization vectors. This effect is used to determine the Kr + 4p 3/2 and 4p 1/2 quantum state populations, and these are compared with results of an adiabatic strong-field ionization theory that includes spin-orbit coupling

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-11-15

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

  19. X-ray absorption spectroscopy using a self-seeded soft X-ray free-electron laser

    Energy Technology Data Exchange (ETDEWEB)

    Kroll, Thomas; Kern, Jan; Kubin, Markus; Ratner, Daniel; Gul, Sheraz; Fuller, Franklin D.; Löchel, Heike; Krzywinski, Jacek; Lutman, Alberto; Ding, Yuantao; Dakovski, Georgi L.; Moeller, Stefan; Turner, Joshua J.; Alonso-Mori, Roberto; Nordlund, Dennis L.; Rehanek, Jens; Weniger, Christian; Firsov, Alexander; Brzhezinskaya, Maria; Chatterjee, Ruchira; Lassalle-Kaiser, Benedikt; Sierra, Raymond G.; Laksmono, Hartawan; Hill, Ethan; Borovik, Andrew; Erko, Alexei; Föhlisch, Alexander; Mitzner, Rolf; Yachandra, Vittal K.; Yano, Junko; Wernet, Philippe; Bergmann, Uwe

    2016-01-01

    © 2016 Optical Society of America. X-ray free electron lasers (XFELs) enable unprecedented new ways to study the electronic structure and dynamics of transition metal systems. L-edge absorption spectroscopy is a powerful technique for such studies and the feasibility of this method at XFELs for solutions and solids has been demonstrated. However, the required x-ray bandwidth is an order of magnitude narrower than that of self-amplified spontaneous emission (SASE), and additional monochromatization is needed. Here we compare L-edge x-ray absorption spectroscopy (XAS) of a prototypical transition metal system based on monochromatizing the SASE radiation of the linac coherent light source (LCLS) with a new technique based on self-seeding of LCLS. We demonstrate how L-edge XAS can be performed using the self-seeding scheme without the need of an additional beam line monochromator. We show how the spectral shape and pulse energy depend on the undulator setup and how this affects the x-ray spectroscopy measurements.

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

    DEFF Research Database (Denmark)

    Coriani, Sonia; Christiansen, Ove; Fransson, Thomas

    2012-01-01

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

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  2. Near edge x-ray spectroscopy theory

    International Nuclear Information System (INIS)

    1994-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-08-10

    We survey the Si K edge structure in various absorbed Galactic low-mass X-ray binaries (LMXBs) to study states of silicon in the inter- and circum-stellar medium. The bulk of these LMXBs lie toward the Galactic bulge region and all have column densities above 10{sup 22} cm{sup −2}. The observations were performed using the Chandra High Energy Transmission Grating Spectrometer. The Si K edge in all sources appears at an energy value of 1844 ± 0.001 eV. The edge exhibits significant substructure that can be described by a near edge absorption feature at 1849 ± 0.002 eV and a far edge absorption feature at 1865 ± 0.002 eV. Both of these absorption features appear variable with equivalent widths up to several mÅ. We can describe the edge structure using several components: multiple edge functions, near edge absorption excesses from silicates in dust form, signatures from X-ray scattering optical depths, and a variable warm absorber from ionized atomic silicon. The measured optical depths of the edges indicate much higher values than expected from atomic silicon cross sections and interstellar medium abundances, and they appear consistent with predictions from silicate X-ray absorption and scattering. A comparison with models also indicates a preference for larger dust grain sizes. In many cases, we identify Si xiii resonance absorption and determine ionization parameters between log ξ = 1.8 and 2.8 and turbulent velocities between 300 and 1000 km s{sup −1}. This places the warm absorber in close vicinity of the X-ray binaries. In some data, we observe a weak edge at 1.840 keV, potentially from a lesser contribution of neutral atomic silicon.

  4. Mammographic x-ray unit kilovoltage test tool based on k-edge absorption effect.

    Science.gov (United States)

    Napolitano, Mary E; Trueblood, Jon H; Hertel, Nolan E; David, George

    2002-09-01

    A simple tool to determine the peak kilovoltage (kVp) of a mammographic x-ray unit has been designed. Tool design is based on comparing the effect of k-edge discontinuity of the attenuation coefficient for a series of element filters. Compatibility with the mammography accreditation phantom (MAP) to obtain a single quality control film is a second design objective. When the attenuation of a series of sequential elements is studied simultaneously, differences in the absorption characteristics due to the k-edge discontinuities are more evident. Specifically, when the incident photon energy is higher than the k-edge energy of a number of the elements and lower than the remainder, an inflection may be seen in the resulting attenuation data. The maximum energy of the incident photon spectra may be determined based on this inflection point for a series of element filters. Monte Carlo photon transport analysis was used to estimate the photon transmission probabilities for each of the sequential k-edge filter elements. The photon transmission corresponds directly to optical density recorded on mammographic x-ray film. To observe the inflection, the element filters chosen must have k-edge energies that span a range greater than the expected range of the end point energies to be determined. For the design, incident x-ray spectra ranging from 25 to 40 kVp were assumed to be from a molybdenum target. Over this range, the k-edge energy changes by approximately 1.5 keV between sequential elements. For this design 21 elements spanning an energy range from 20 to 50 keV were chosen. Optimum filter element thicknesses were calculated to maximize attenuation differences at the k-edge while maintaining optical densities between 0.10 and 3.00. Calculated relative transmission data show that the kVp could be determined to within +/-1 kV. To obtain experimental data, a phantom was constructed containing 21 different elements placed in an acrylic holder. MAP images were used to determine

  5. Mammographic x-ray unit kilovoltage test tool based on k-edge absorption effect

    International Nuclear Information System (INIS)

    Napolitano, Mary E.; Trueblood, Jon H.; Hertel, Nolan E.; David, George

    2002-01-01

    A simple tool to determine the peak kilovoltage (kVp) of a mammographic x-ray unit has been designed. Tool design is based on comparing the effect of k-edge discontinuity of the attenuation coefficient for a series of element filters. Compatibility with the mammography accreditation phantom (MAP) to obtain a single quality control film is a second design objective. When the attenuation of a series of sequential elements is studied simultaneously, differences in the absorption characteristics due to the k-edge discontinuities are more evident. Specifically, when the incident photon energy is higher than the k-edge energy of a number of the elements and lower than the remainder, an inflection may be seen in the resulting attenuation data. The maximum energy of the incident photon spectra may be determined based on this inflection point for a series of element filters. Monte Carlo photon transport analysis was used to estimate the photon transmission probabilities for each of the sequential k-edge filter elements. The photon transmission corresponds directly to optical density recorded on mammographic x-ray film. To observe the inflection, the element filters chosen must have k-edge energies that span a range greater than the expected range of the end point energies to be determined. For the design, incident x-ray spectra ranging from 25 to 40 kVp were assumed to be from a molybdenum target. Over this range, the k-edge energy changes by approximately 1.5 keV between sequential elements. For this design 21 elements spanning an energy range from 20 to 50 keV were chosen. Optimum filter element thicknesses were calculated to maximize attenuation differences at the k-edge while maintaining optical densities between 0.10 and 3.00. Calculated relative transmission data show that the kVp could be determined to within ±1 kV. To obtain experimental data, a phantom was constructed containing 21 different elements placed in an acrylic holder. MAP images were used to determine

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

    Science.gov (United States)

    Nascimento, Daniel R; DePrince, A Eugene

    2017-07-06

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-11-25

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

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

  9. Experimental and theoretical study of X-ray absorption around the chlorine L edge in vinyl chloride

    International Nuclear Information System (INIS)

    Kawerk, Elie; Carniato, Stéphane; Iwayama, Hiroshi; Shigemasa, Eiji; Piancastelli, Maria Novella; Wassaf, Joseph; Khoury, Antonio; Simon, Marc

    2013-01-01

    Highlights: ► We measured the X-ray absorption spectrum of C 2 H 3 Cl around the chlorine L edge. ► Ab-initio calculations of the spectrum shed light on eventual electronic resonances. ► Vibrational substructures for particular core excited states are considered. ► The potential energy surfaces of the core excited electronic states are evaluated. ► Sharp or narrow spectral bands are associated to bound or dissociative surfaces. -- Abstract: We present a combined experimental and theoretical study of the high-resolution chlorine L edge X-ray absorption spectrum in gas-phase vinyl chloride (C 2 H 3 Cl). With the help of ab-initio calculations, we interpret the experimental spectrum and attribute each band to its corresponding electronic transitions terminating at states characterized by an either binding or dissociative potential energy surface (PES). Vibrational substructures in some specific core-excited electronic states are taken into account

  10. Experimental and theoretical study of X-ray absorption around the chlorine L edge in vinyl chloride

    Energy Technology Data Exchange (ETDEWEB)

    Kawerk, Elie, E-mail: elie.kawerk@etu.upmc.fr [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Université Libanaise, Faculté des Sciences II Fanar, Laboratoire de Physique Appliquée, 90656 Jdeidet el Metn (Lebanon); Carniato, Stéphane [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Iwayama, Hiroshi; Shigemasa, Eiji [Ultraviolet Synchrotron Orbital Radiation Facility, Institute for Molecular Science, Okazaki 444-8585 (Japan); Piancastelli, Maria Novella [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Wassaf, Joseph; Khoury, Antonio [Université Libanaise, Faculté des Sciences II Fanar, Laboratoire de Physique Appliquée, 90656 Jdeidet el Metn (Lebanon); Simon, Marc [Université Pierre et Marie Curie, Laboratoire de Chimie Physique-Matière et Rayonnement, UMR 7614, 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France)

    2013-02-15

    Highlights: ► We measured the X-ray absorption spectrum of C{sub 2}H{sub 3}Cl around the chlorine L edge. ► Ab-initio calculations of the spectrum shed light on eventual electronic resonances. ► Vibrational substructures for particular core excited states are considered. ► The potential energy surfaces of the core excited electronic states are evaluated. ► Sharp or narrow spectral bands are associated to bound or dissociative surfaces. -- Abstract: We present a combined experimental and theoretical study of the high-resolution chlorine L edge X-ray absorption spectrum in gas-phase vinyl chloride (C{sub 2}H{sub 3}Cl). With the help of ab-initio calculations, we interpret the experimental spectrum and attribute each band to its corresponding electronic transitions terminating at states characterized by an either binding or dissociative potential energy surface (PES). Vibrational substructures in some specific core-excited electronic states are taken into account.

  11. Multiple scattering approach to X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Benfatto, M.; Wu Ziyu

    2003-01-01

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

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

    Science.gov (United States)

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

    2016-03-07

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

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

    International Nuclear Information System (INIS)

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

    1998-01-01

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

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

    Science.gov (United States)

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

    2009-07-01

    By means of x-ray absorption near-edge structure (XANES) several Ga1-xMnxN (0.03<x<0.09) layers have been analyzed. The Mn-doped GaN samples consisted of different epilayers grown by molecular beam epitaxy on [0001] SiC substrates. The low mismatch between GaN and SiC allows for a good quality and homogeneity of the material. The measurements were performed in fluorescence mode around both the Ga and Mn K edges. All samples studied present a similar Mn ionization state, very close to 2+, and tetrahedral coordination. In order to interpret the near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of a Mn bonding \\mathrm {t_{2}}\\uparrow band localized in the gap region, and the corresponding anti-bonding state \\mathrm {t_{2}}\\downarrow , which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-07-22

    By means of x-ray absorption near-edge structure (XANES) several Ga{sub 1-x}Mn{sub x}N (0.03<x<0.09) layers have been analyzed. The Mn-doped GaN samples consisted of different epilayers grown by molecular beam epitaxy on [0001] SiC substrates. The low mismatch between GaN and SiC allows for a good quality and homogeneity of the material. The measurements were performed in fluorescence mode around both the Ga and Mn K edges. All samples studied present a similar Mn ionization state, very close to 2+, and tetrahedral coordination. In order to interpret the near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien2k code. The calculations show the appearance of a Mn bonding t{sub 2}arrow up band localized in the gap region, and the corresponding anti-bonding state t{sub 2}arrow down, which seem to be responsible for the double structure which appears at the pre-edge absorption region. The shoulders and main absorption peak of the XANES spectra are attributed to transitions from the Mn(1s) band to the conduction bands, which are partially dipole allowed because of the Mn(4p) contribution to these bands.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-04-04

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

  17. Soft x-ray absorption spectra of ilmenite family.

    Science.gov (United States)

    Agui, A; Mizumaki, M; Saitoh, Y; Matsushita, T; Nakatani, T; Fukaya, A; Torikai, E

    2001-03-01

    We have carried out soft x-ray absorption spectroscopy to study the electronic structure of ilmenite family, such as MnTiO3, FeTiO3, and CoTiO3 at the soft x-ray beamline, BL23SU, at the SPring-8. The Ti and M L2,3 absorption spectra of MTiO3 (M=Mn, Fe, and Co) show spectra of Ti4+ and M2+ electron configurations, respectively. Except the Fe L2,3 spectrum, those spectra were understood within the O(h) symmetry around the transition metal ions. The Fe L3-edge spectrum clearly shows a doublet peak at the L3 edge, which is attributed to Fe2+ state, moreover the very high-resolution the L-edge spectra of transition metals show fine structures. The spectra of those ilmenites are compared.

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  19. Chemical shift of U L3 edges in different uranium compounds obtained by X-ray absorption spectroscopy with synchrotron radiation

    International Nuclear Information System (INIS)

    Joseph, D.; Jha, S.N.; Nayak, C.; Bhattacharyya, D.; Babu, P. Venu

    2014-01-01

    Uranium L 3 X-ray absorption edge was measured in various compounds containing uranium in U 4+ , U 5+ and U 5+ oxidation states. The measurements have been carried out at the Energy Dispersive EXAFS beamline (BL-08) at INDUS-2 synchrotron radiation source at RRCAT, Indore. Energy shifts of ∼ 2-3 eV were observed for U L 3 edge in the U-compounds compared to their value in elemental U. The different chemical shifts observed for the compounds having the same oxidation state of the cation but different anions or ligands show the effect of different chemical environments surrounding the cations in determining their X-ray absorption edges in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on U cation in the above compounds. (author)

  20. Electronic Structure from Iron L-edge Spectroscopy : An Example of Spin Transition Evidenced by Soft X-ray Absorption Spectroscopy

    NARCIS (Netherlands)

    Cartier dit Moulin, Ch.; Flank, A.M.; Rudolf, P.; Chen, C.T.

    1993-01-01

    Soft X-ray Absorption Spectroscopy at the transition metal L2,3 edges provides information about the 3d unoccupied states by dipole allowed transitions. We have recorded iron L2,3 edges in order to follow the reversible thermal spin interconversion (S=2 S=0) of the Fe(II)(o-phenantroline)2(NCS)2.

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

    NARCIS (Netherlands)

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

    2006-01-01

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

  2. Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins

    International Nuclear Information System (INIS)

    Szilagyi, Robert K.; Schwab, David E.

    2005-01-01

    X-ray absorption spectroscopy at the sulfur K-edge (2.4-2.6 keV) provides a sensitive and specific technique to identify S-nitroso compounds, which have significance in nitric oxide-based cell signaling. Unique spectral features clearly distinguish the S-nitroso-form of a cysteine residue from the sulfhydryl-form or from a methionine thioether. Comparison of the sulfur K-edge spectra of thiolate, thiol, thioether, and S-nitroso thiolate compounds indicates high sensitivity of energy positions and intensities of XAS pre-edge features as determined by the electronic environment of the sulfur absorber. A new experimental setup is being developed for reaching the in vivo concentration range of S-nitroso thiol levels in biological samples

  3. 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.

  4. K- and L-edge X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS) Determination of Differential Orbital Covalency (DOC) of Transition Metal Sites.

    Science.gov (United States)

    Baker, Michael L; Mara, Michael W; Yan, James J; Hodgson, Keith O; Hedman, Britt; Solomon, Edward I

    2017-08-15

    Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as K resonant inelastic X-ray scattering (RIXS), to the study of electronic structure in transition metal sites with emphasis on experimentally quantifying 3d orbital covalency. The specific sensitivities of K-edge XAS, L-edge XAS, and RIXS are discussed emphasizing the complementary nature of the methods. L-edge XAS and RIXS are sensitive to mixing between 3d orbitals and ligand valence orbitals, and to the differential orbital covalency (DOC), that is, the difference in the covalencies for different symmetry sets of the d orbitals. Both L-edge XAS and RIXS are highly sensitive to and enable separation of and donor bonding and back bonding contributions to bonding. Applying ligand field multiplet simulations, including charge transfer via valence bond configuration interactions, DOC can be obtained for direct comparison with density functional theory calculations and to understand chemical trends. The application of RIXS as a probe of frontier molecular orbitals in a heme enzyme demonstrates the potential of this method for the study of metal sites in highly covalent coordination sites in bioinorganic chemistry.

  5. The radiation effects of aspergillus oryzae spores with soft x-rays near the K shell absorption edges of C, N, O elements from synchrotron radiation

    International Nuclear Information System (INIS)

    Chen Liang; Jiang Shiping; Wan Libiao; Ma Xiaodong; Li Meifang

    2007-01-01

    The dose deposition of different parts of Aspergillus oryzae spores were analyzed with soft X-ray energies near the K-shell absorption edges of C, N, O elements (4.4nm, 3.2nm and 2.3nm), respectively. At the same time, the spores were irradiated with the three wavelengths of soft X-rays on the soft X-ray microscopy from synchrotron radiation at NSRL, and the survivals were compared. The theoretical analyses showed that the deposition doses of different parts of the spore were varying with X-ray energies because of the effects of C, N, O K-shell absorption edges and elemental contents of the different parts of spore. The experimental studies proved three wavelengths of soft X-rays all had high killing abilities. Among these, 2.3nm wavelength X-rays had higher radiation damage to spore than that of 3.2nm, 4.4nm. (authors)

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

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

    International Nuclear Information System (INIS)

    Antonio, M.R.; Soderholm, L.

    1995-01-01

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

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-11-15

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

  11. Study of X-ray L2 absorption edges of Gd, Dy, Ho and Er in metals and compounds

    International Nuclear Information System (INIS)

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

    1978-01-01

    The positions and shapes of L2 X-ray absorption edges of Gd, Dy, Ho and Er have been studied in metals and in oxides and chlorides, using a forty centimetre bent mica crystal spectrograph. It has been found that the L2 edge shifts towards the high energy side in the compounds and that the chemical shift ΔE depends on the degree of covalency involved. The white line structure at the edge has been analysed in terms of transitions of L2 shell electron to optical nd (n >= 5) states. (author)

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

    International Nuclear Information System (INIS)

    Akhtar, M.J.

    1995-01-01

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

  13. ON NEUTRAL ABSORPTION AND SPECTRAL EVOLUTION IN X-RAY BINARIES

    International Nuclear Information System (INIS)

    Miller, J. M.; Cackett, E. M.; Reis, R. C.

    2009-01-01

    Current X-ray observatories make it possible to follow the evolution of transient and variable X-ray binaries across a broad range in luminosity and source behavior. In such studies, it can be unclear whether evolution in the low-energy portion of the spectrum should be attributed to evolution in the source, or instead to evolution in neutral photoelectric absorption. Dispersive spectrometers make it possible to address this problem. We have analyzed a small but diverse set of X-ray binaries observed with the Chandra High Energy Transmission Grating Spectrometer across a range in luminosity and different spectral states. The column density in individual photoelectric absorption edges remains constant with luminosity, both within and across source spectral states. This finding suggests that absorption in the interstellar medium strongly dominates the neutral column density observed in spectra of X-ray binaries. Consequently, evolution in the low-energy spectrum of X-ray binaries should properly be attributed to evolution in the source spectrum. We discuss our results in the context of X-ray binary spectroscopy with current and future X-ray missions.

  14. High-Resolution X-ray Emission and X-ray Absorption Spectroscopy

    NARCIS (Netherlands)

    Groot, F.M.F. de

    2000-01-01

    In this review, high-resolution X-ray emission and X-ray absorption spectroscopy will be discussed. The focus is on the 3d transition-metal systems. To understand high-resolution X-ray emission and reso-nant X-ray emission, it is first necessary to spend some time discussing the X-ray absorption

  15. Operando Soft X-ray Absorption Spectroscopic Study on a Solid Oxide Fuel Cell Cathode during Electrochemical Oxygen Reduction.

    Science.gov (United States)

    Nakamura, Takashi; Oike, Ryo; Kimura, Yuta; Tamenori, Yusuke; Kawada, Tatsuya; Amezawa, Koji

    2017-05-09

    An operando soft X-ray absorption spectroscopic technique, which enabled the analysis of the electronic structures of the electrode materials at elevated temperature in a controlled atmosphere and electrochemical polarization, was established and its availability was demonstrated by investigating the electronic structural changes of an La 2 NiO 4+δ dense-film electrode during an electrochemical oxygen reduction reaction. Clear O K-edge and Ni L-edge X-ray absorption spectra could be obtained below 773 K under an atmospheric pressure of 100 ppm O 2 /He, 0.1 % O 2 /He, and 1 % O 2 /He gas mixtures. Considerable spectral changes were observed in the O K-edge X-ray absorption spectra upon changing the PO2 and application of electrical potential, whereas only small spectral changes were observed in Ni L-edge X-ray absorption spectra. A pre-edge peak of the O K-edge X-ray absorption spectra, which reflects the unoccupied partial density of states of Ni 3d-O 2p hybridization, increased or decreased with cathodic or anodic polarization, respectively. The electronic structural changes of the outermost orbital of the electrode material due to electrochemical polarization were successfully confirmed by the operando X-ray absorption spectroscopic technique developed in this study. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. 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.

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

    International Nuclear Information System (INIS)

    Muramatsu, Yasuji

    2015-01-01

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

  18. X-ray absorption spectroscopy in the keV range with laser generated high harmonic radiation

    International Nuclear Information System (INIS)

    Seres, Enikoe; Seres, Jozsef; Spielmann, Christian

    2006-01-01

    By irradiating He and Ne atoms with 3 mJ, 12 fs, near infrared laser pulses from a tabletop laser system, the authors generated spatially and temporally coherent x rays up to a photon energy of 3.5 keV. With this source it is possible to use high-harmonic radiation for x-ray absorption spectroscopy in the keV range. They were able to clearly resolve the L absorption edges of titanium and copper and the K edges of aluminum and silicon. From the fine structure of the x-ray absorption they estimated the interatomic distances

  19. X-ray absorption spectroscopic studies of mononuclear non-heme iron enzymes

    Energy Technology Data Exchange (ETDEWEB)

    Westre, Tami E. [Stanford Univ., CA (United States)

    1996-01-01

    Fe-K-edge X-ray absorption spectroscopy (XAS) has been used to investigate the electronic and geometric structure of the iron active site in non-heme iron enzymes. A new theoretical extended X-ray absorption fine structure (EXAFS) analysis approach, called GNXAS, has been tested on data for iron model complexes to evaluate the utility and reliability of this new technique, especially with respect to the effects of multiple-scattering. In addition, a detailed analysis of the 1s→3d pre-edge feature has been developed as a tool for investigating the oxidation state, spin state, and geometry of iron sites. Edge and EXAFS analyses have then been applied to the study of non-heme iron enzyme active sites.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2003-06-09

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

  1. X-ray absorption spectroscopic studies of the active sites of nickel- and copper-containing metalloproteins

    International Nuclear Information System (INIS)

    Tan, G.O.

    1993-06-01

    X-ray absorption spectroscopy (XAS) is a useful tool for obtaining structural and chemical information about the active sites of metalloproteins and metalloenzymes. Information may be obtained from both the edge region and the extended X-ray absorption fine structure (EXAFS) or post-edge region of the K-edge X-ray absorption spectrum of a metal center in a compound. The edge contains information about the valence electronic structure of the atom that absorbs the X-rays. It is possible in some systems to infer the redox state of the metal atom in question, as well as the geometry and nature of ligands connected to it, from the features in the edge in a straightforward manner. The EXAFS modulations, being produced by the backscattering of the ejected photoelectron from the atoms surrounding the metal atom, provide, when analyzed, information about the number and type of neighbouring atoms, and the distances at which they occur. In this thesis, analysis of both the edge and EXAFS regions has been used to gain information about the active sites of various metalloproteins. The metalloproteins studied were plastocyanin (Pc), laccase and nickel carbon monoxide dehydrogenase (Ni CODH). Studies of Cu(I)-imidazole compounds, related to the protein hemocyanin, are also reported here

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  3. Low Z elements (Mg, Al, and Si) K-edge X-ray absorption spectroscopy in minerals and disordered systems

    International Nuclear Information System (INIS)

    Ildefonse, P.; Calas, G.; Flank, A.M.; Lagarde, P.

    1995-01-01

    Soft X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopy have been performed at the Mg-, Al- and Si-K edges in order to establish the ability of this spectroscopy to derive structural information in disordered solids such as glasses and gels. Mg- and Al-K XANES are good structural probes to determine the coordination state of these elements in important minerals, glasses and gels. In a CaO-MgO-2SiO 2 glass Mg XANES spectra differ from that found in the crystalline equivalent, with a significant shift of the edge maxima to lower energy, consistent with a CN lower than 6. Mg-EXAFS on the same sample are in agreement and indicate the presence of 5-coordinated Mg with Mg-O distances of 2.01 A. In aluminosilicate gels, Al-K XANES has been used to investigate the [4]Al/Al total ratios. These ratios increase as the Al/Si ratios decrease. Aluminosilicate and ferric-silicate gels were studied by using Si-K edge XANES. XANES spectra differ significantly among the samples studied. Aluminosilicate gels with Al/Si=1 present a different Al and Si local environment from that known in clay minerals with the same Al/Si ratio. The gel-to-mineral transformation thus implies a dissolution-recrystallization mechanism. On the contrary, ferric-silicate gel presents a Si local environment close to that found in nontronite which may be formed by a long range ordering of the initial gels. (orig.)

  4. Low Z elements (Mg, Al, and Si) K-edge X-ray absorption spectroscopy in minerals and disordered systems

    Science.gov (United States)

    Ildefonse, Ph.; Calas, G.; Flank, A. M.; Lagarde, P.

    1995-05-01

    Soft X-ray absorption near edge spectroscopy (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopy have been performed at the Mg-, Al- and Si-K edges in order to establish the ability of this spectroscopy to derive structural information in disordered solids such as glasses and gels. Mg- and Al-K XANES are good structural probes to determine the coordination state of these elements in important minerals, glasses and gels. In a CaOsbnd MgOsbnd 2SiO2 glass Mg XANES spectra differ from that found in the crystalline equivalent, with a significant shift of the edge maxima to lower energy, consistent with a CN lower than 6. Mg-EXAFS on the same sample are in agreement and indicate the presence of 5-coordinated Mg with Mgsbnd O distances of 2.01Å. In aluminosilicate gels, Alsbnd K XANES has been used to investigate the [4]Al/Altotal ratios. These ratios increase as the Al/Si ratios decrease. Aluminosilicate and ferric-silicate gels were studied by using Sisbnd K edge XANES. XANES spectra differ significantly among the samples studied. Aluminosilicate gels with Al/Si= 1 present a different Al and Si local environment from that known in clay minerals with the same Al/Si ratio. The gel-to-mineral transformation thus implies a dissolution-recrystallization mechanism. On the contrary, ferric-silicate gel presents a Si local environment close to that found in nontronite which may be formed by a long range ordering of the initial gels.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

  7. Simulation and evaluation of the absorption edge subtraction technique in energy-resolved X-ray radiography applied to the cultural heritage studies

    International Nuclear Information System (INIS)

    Leyva Pernia, Diana; Cabal Rodriguez, Ana E.; Pinnera Hernandez, Ibrahin; Leyva Fabelo, Antonio; Abreu Alfonso, Yamiel; Espen, Piet Van

    2011-01-01

    In this work the mathematical simulation of photon transport in the matter was used to evaluate the potentials of a new energy-resolved X-ray radiography system. The system is intended for investigations of cultural heritage object, mainly painting. The radiographic system uses polychromatic radiation from an X-ray tube and measures the spectrum transmitted through the object with an energy-dispersive X-ray detector on a pixel-by-pixel basis. Manipulation of the data-set obtained allows constructing images with enhanced contrast for certain elements. Here the use of the absorption edge subtraction technique was emphasized. The simulated results were in good agreement with the experimental data.(author)

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

    Science.gov (United States)

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

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

  9. Note: Application of a pixel-array area detector to simultaneous single crystal x-ray diffraction and x-ray absorption spectroscopy measurements

    International Nuclear Information System (INIS)

    Sun, Cheng-Jun; Brewe, Dale L.; Heald, Steve M.; Zhang, Bangmin; Chen, Jing-Sheng; Chow, G. M.; Venkatesan, T.

    2014-01-01

    X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) are two main x-ray techniques in synchrotron radiation facilities. In this Note, we present an experimental setup capable of performing simultaneous XRD and XAS measurements by the application of a pixel-array area detector. For XRD, the momentum transfer in specular diffraction was measured by scanning the X-ray energy with fixed incoming and outgoing x-ray angles. By selecting a small fixed region of the detector to collect the XRD signal, the rest of the area was available for collecting the x-ray fluorescence for XAS measurements. The simultaneous measurement of XRD and X-ray absorption near edge structure for Pr 0.67 Sr 0.33 MnO 3 film was demonstrated as a proof of principle for future time-resolved pump-probe measurements. A static sample makes it easy to maintain an accurate overlap of the X-ray spot and laser pump beam

  10. Feasibility of photon-counting K-edge imaging in X-ray and computed tomographic systems: Monte Carlo simulation studies

    International Nuclear Information System (INIS)

    Lee, Seung-Wan; Choi, Yu-Na; Cho, Hyo-Min; Lee, Young-Jin; Ryu, Hyun-Ju; Kim, Hee-Joung

    2011-01-01

    Conventional X-ray systems and X-ray computed tomography (CT) systems, which use detectors operated in the integrating mode, are not able to reflect spectral information because the detector output is proportional to the energy fluence integrated over the whole spectrum. Photon-counting detectors have been considered as alternative devices. These detectors can measure the photon energy deposited by each event and improve the image quality. In this study, we investigated the feasibility of K-edge imaging using a photon-counting detector and evaluated the capability of material decomposition in X-ray images. The geometries of X-ray imaging systems equipped with cadmium telluride (CdTe) detectors and phantoms consisting of different materials were designed using Geant4 Application for Tomographic Emission (GATE) version 6.0. To observe the effect of a discontinuity in the attenuation due to the K-edge of a high atomic number material, we chose the energy windows to be one below and one above the K-edge absorption energy of the target material. The contrast-to-noise ratios (CNRs) of the target materials were increased at selective energy levels above the K-edge absorption energy because the attenuation is more dramatically increased at energies above the K-edge absorption energy of the material than at energies below that. The CNRs for the target materials in the K-edge image were proportional to the material concentration. The results of this study show that K-edge imaging can be carried out in conventional X-ray systems and X-ray CT systems using CdTe photon-counting detectors and that the target materials can be separated from background materials by using K-edge imaging. The photon-counting detector has potential to provide improved image quality, and this study will be used as a basis for future studies on photon-counting X-ray imaging.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

  12. Studies on absorption coefficient near edge of multi elements

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  13. Studies on absorption coefficient near edge of multi elements

    Science.gov (United States)

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

    2005-12-01

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

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

    International Nuclear Information System (INIS)

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

    1990-01-01

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

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

    International Nuclear Information System (INIS)

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

    1999-01-01

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

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

    International Nuclear Information System (INIS)

    Akhtar, M.J.

    2011-01-01

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

  17. X-ray absorption edges and E.X.A.F.S.: application to the study of electronic and atomic structures of titanium and vanadium carbides TiC(1-x) and VC(1-x)

    International Nuclear Information System (INIS)

    Moisy-Maurice, Virginie.

    1980-09-01

    This text presents a systematic study of the X-ray absorption fine structures evolution, at the K edge of titanium, with vacancy concentration in TiC(1-x). The absorption edges are situated in the 50 eV following the coefficient discontinuity: from the evaluation of their general aspect, it is deduced that the positive charge of titanium atoms decreases when vacancy concentration increases in TiC(1-x). This allowed us to determine the best band structure calculation model. The interpretation of EXAFS spectra (modulation of the absorption coefficient until 1500 eV above the edge) gives indications about the local atomic structure. Here, the contraction of the average titanium-carbon interatomic distances compared to the distances between crystallographic sites is of the order of the experimental resolution 0.02 A for Ti C(0.8). The study of the damping of the spectra in terms of Debye-Waller factors gave an evaluation of the relative static atomic mean square displacements between first neighbours. Last, it has been established that the disordering of vacancies in the order-disorder transition of V 8 C 7 is an atomic scale phenomenon [fr

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  19. The dispersion surface of X-rays very near the absorption edge

    International Nuclear Information System (INIS)

    Fukamachi, T.; Negishi, R.; Kawamura, T.

    1995-01-01

    To discuss the X-ray dynamical diffraction when the imaginary part of the X-ray polarizability is larger than the real part, the dispersion surface is studied as a function of the ratio between the real and the imaginary parts of the polarizability. The dispersion surface in the Laue case when the real part is zero has a similar form to that in the Bragg case when the imaginary part is zero. The relations between the dispersion surface and the diffracted intensity are studied in some special cases. The abnormal absorption and the abnormal transmission effect are related to the features of the dispersion surface. (orig.)

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-03-08

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

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  3. K-edge subtraction synchrotron X-ray imaging in bio-medical research.

    Science.gov (United States)

    Thomlinson, W; Elleaume, H; Porra, L; Suortti, P

    2018-05-01

    High contrast in X-ray medical imaging, while maintaining acceptable radiation dose levels to the patient, has long been a goal. One of the most promising methods is that of K-edge subtraction imaging. This technique, first advanced as long ago as 1953 by B. Jacobson, uses the large difference in the absorption coefficient of elements at energies above and below the K-edge. Two images, one taken above the edge and one below the edge, are subtracted leaving, ideally, only the image of the distribution of the target element. This paper reviews the development of the KES techniques and technology as applied to bio-medical imaging from the early low-power tube sources of X-rays to the latest high-power synchrotron sources. Applications to coronary angiography, functional lung imaging and bone growth are highlighted. A vision of possible imaging with new compact sources is presented. Copyright © 2018 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

  4. X-ray absorption spectroscopy of PbMoO 4 single crystals

    Indian Academy of Sciences (India)

    X-ray absorption spectra of PbMoO4 (LMO) crystals have been investigated for the first time in literature. The measurements have been carried out at Mo absorption edge at the dispersive EXAFS beamline (BL-8) of INDUS-2 Synchrotron facility at Indore, India. The optics of the beamline was set to obtain a band of 2000 eV ...

  5. A double cell for X-ray absorption spectrometry of atomic Zn

    CERN Document Server

    Mihelic, A; Arcon, I; Padeznik-Gomilsek, J; Borowski, M

    2002-01-01

    A high-temperature cell with a double wall design has been constructed for X-ray absorption spectrometry of metal vapors. The inner cell, assembled from a corundum tube and thin plates without welding or reshaping, serves as a container of the vapor sample. It is not vacuum tight: instead, the outer tube provides inert atmosphere. Several spectra of K-edge atomic absorption of Zn were obtained in the stationary working regime below the Zn boiling point. The K-edge profile shows an extremely strong resonance and, above the continuum threshold, coexcitations of the outer electrons.

  6. Laser plasma x-ray source for ultrafast time-resolved x-ray absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    L. Miaja-Avila

    2015-03-01

    Full Text Available We describe a laser-driven x-ray plasma source designed for ultrafast x-ray absorption spectroscopy. The source is comprised of a 1 kHz, 20 W, femtosecond pulsed infrared laser and a water target. We present the x-ray spectra as a function of laser energy and pulse duration. Additionally, we investigate the plasma temperature and photon flux as we vary the laser energy. We obtain a 75 μm FWHM x-ray spot size, containing ∼106 photons/s, by focusing the produced x-rays with a polycapillary optic. Since the acquisition of x-ray absorption spectra requires the averaging of measurements from >107 laser pulses, we also present data on the source stability, including single pulse measurements of the x-ray yield and the x-ray spectral shape. In single pulse measurements, the x-ray flux has a measured standard deviation of 8%, where the laser pointing is the main cause of variability. Further, we show that the variability in x-ray spectral shape from single pulses is low, thus justifying the combining of x-rays obtained from different laser pulses into a single spectrum. Finally, we show a static x-ray absorption spectrum of a ferrioxalate solution as detected by a microcalorimeter array. Altogether, our results demonstrate that this water-jet based plasma source is a suitable candidate for laboratory-based time-resolved x-ray absorption spectroscopy experiments.

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

    Science.gov (United States)

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

    2018-04-01

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

  8. K-edge resonant x-ray magnetic scattering from a transition-metal oxide: NiO

    DEFF Research Database (Denmark)

    Hill, J.P.; Kao, C.C.; McMorrow, D.F.

    1997-01-01

    We report the observation of resonant x-ray magnetic scattering in the vicinity of the Ni K edge in the antiferromagnet NiO. An approximately twofold increase in the scattering is observed as the incident photon energy is tuned through a pre-edge feature in the absorption spectrum, associated...

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

    Science.gov (United States)

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

    2014-03-01

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

  10. Multiple scattering theory of X-ray absorption. A review

    International Nuclear Information System (INIS)

    Fonda, L.

    1991-11-01

    We review the basic elements of the theory of X-ray absorption using the tools provided by the theory of multiple scattering. A momentum space approach of clear physical insight is used where the final formulas expressing EXAFS and XANES, i.e. the structures appearing in the absorption coefficient above the edge of a deep core level threshold, are given in terms of eigenstates of the photoelectron momentum. A simple graphic representation is given for the multiple scattering function. (author). 38 refs, 4 figs, 1 tab

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-06-05

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

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

    Science.gov (United States)

    Sindhupakorn, Bura; Thienpratharn, Suwittaya; Kidkhunthod, Pinit

    2017-10-01

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

  13. Theory of X-ray absorption and emission spectra

    International Nuclear Information System (INIS)

    Mukoyama, Takeshi

    2004-01-01

    Theoretical studies on X-ray absorption and emission spectroscopy are discussed. Simple expressions for X-ray emission rate and X-ray absorption cross section are presented in the dipole approximation. Various atomic models to obtain realistic wave functions and theoretical calculations for X-ray absorption cross sections and X-ray emission rates are described. In the case of molecules and solids, molecular orbital methods for electronic structures and molecular wave functions are discussed. The emphasis is on the procedures to obtain the excited-state and continuum wave functions for molecules and to calculate the multi-center dipole matrix elements. The examples of the calculated X-ray absorption and emission spectra are shown and compared with the experimental results

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  15. Charge collection and absorption-limited x-ray sensitivity of pixellated x-ray detectors

    International Nuclear Information System (INIS)

    Kabir, M. Zahangir; Kasap, S.O.

    2004-01-01

    The charge collection and absorption-limited x-ray sensitivity of a direct conversion pixellated x-ray detector operating in the presence of deep trapping of charge carriers is calculated using the Shockley-Ramo theorem and the weighting potential of the individual pixel. The sensitivity of a pixellated x-ray detector is analyzed in terms of normalized parameters; (a) the normalized x-ray absorption depth (absorption depth/photoconductor thickness), (b) normalized pixel width (pixel size/thickness), and (c) normalized carrier schubwegs (schubweg/thickness). The charge collection and absorption-limited sensitivity of pixellated x-ray detectors mainly depends on the transport properties (mobility and lifetime) of the charges that move towards the pixel electrodes and the extent of dependence increases with decreasing normalized pixel width. The x-ray sensitivity of smaller pixels may be higher or lower than that of larger pixels depending on the rate of electron and hole trapping and the bias polarity. The sensitivity of pixellated detectors can be improved by ensuring that the carrier with the higher mobility-lifetime product is drifted towards the pixel electrodes

  16. Automated generation and ensemble-learned matching of X-ray absorption spectra

    Science.gov (United States)

    Zheng, Chen; Mathew, Kiran; Chen, Chi; Chen, Yiming; Tang, Hanmei; Dozier, Alan; Kas, Joshua J.; Vila, Fernando D.; Rehr, John J.; Piper, Louis F. J.; Persson, Kristin A.; Ong, Shyue Ping

    2018-03-01

    X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases of XAS spectra are highly limited both in terms of the number of reference spectra available as well as the breadth of chemistry coverage. In this work, we report the development of XASdb, a large database of computed reference XAS, and an Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than 800,000 K-edge X-ray absorption near-edge spectra (XANES) for over 40,000 materials from the open-science Materials Project database. We discuss a high-throughput automation framework for FEFF calculations, built on robust, rigorously benchmarked parameters. FEFF is a computer program uses a real-space Green's function approach to calculate X-ray absorption spectra. We will demonstrate that the ELSIE algorithm, which combines 33 weak "learners" comprising a set of preprocessing steps and a similarity metric, can achieve up to 84.2% accuracy in identifying the correct oxidation state and coordination environment of a test set of 19 K-edge XANES spectra encompassing a diverse range of chemistries and crystal structures. The XASdb with the ELSIE algorithm has been integrated into a web application in the Materials Project, providing an important new public resource for the analysis of XAS to all materials researchers. Finally, the ELSIE algorithm itself has been made available as part of veidt, an open source machine-learning library for materials science.

  17. Manganese L-edge X-ray absorption spectroscopy of manganese catalase from Lactobacillus plantarum and mixed valence manganese complexes

    Energy Technology Data Exchange (ETDEWEB)

    Grush, M.M.; Chen, J.; George, S.J. [Univ. of California, Davis, CA (United States)] [and others

    1996-01-10

    The first Mn L-edge absorption spectra of a Mn metalloprotein are presented in this paper. Both reduced and superoxidized Mn catalase have been examined by fluorescence-detected soft X-ray absorption spectroscopy, and their Mn L-edge spectra are dramatically different. The spectrum of reduced Mn(II)Mn(II) catalase has been interpreted by ligand field atomic multiplet calculations and by comparison to model compound spectra. The analysis finds a 10 Dq value of nearly 1.1 eV, consistent with coordination by predominately nitrogen and oxygen donor ligands. For interpretation of mixed valence Mn spectra, an empirical simulation procedure based on the addition of homovalent model compound spectra has been developed and was tested on a variety of Mn complexes and superoxidized Mn catalase. This routine was also used to determine the oxidation state composition of the Mn in [Ba{sub 8}Na{sub 2}ClMn{sub 16}(OH){sub 8}(CO{sub 3}){sub 4}L{sub 8}] .53 H{sub 2}O (L=1,3-diamino-2-hydroxypropane-N,N,N`N`-tetraacetic acid). 27 refs., 6 figs.

  18. Image reconstruction for x-ray K-edge imaging with a photon counting detector

    Science.gov (United States)

    Meng, Bo; Cong, Wenxiang; Xi, Yan; Wang, Ge

    2014-09-01

    Contrast agents with high-Z elements have K-absorption edges which significantly change X-ray attenuation coefficients. The K-edge characteristics is different for various kinds of contrast agents, which offers opportunities for material decomposition in biomedical applications. In this paper, we propose a new K-edge imaging method, which not only quantifies a distribution of a contrast agent but also provides an optimized contrast ratio. Our numerical simulation tests demonstrate the feasibility and merits of the proposed methodology.

  19. 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.

  20. Structural study of glasses in the binary system NaPO{sub 3}-MoO{sub 3} by X-ray absorption spectroscopy at the Mo K and L{sub 3} edges

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, Gael, E-mail: gael@unifal-mg.edu.br [Department of Science and Technology, UNIFAL-MG, Rua Corumba 72, CEP 37701-100, Pocos de Caldas, MG (Brazil); Cassanjes, Fabia C. [Department of Science and Technology, UNIFAL-MG, Rua Corumba 72, CEP 37701-100, Pocos de Caldas, MG (Brazil)

    2010-04-15

    Glasses were prepared in the binary system (100 - x)NaPO{sub 3}-xMoO{sub 3} with x varying from 0 to 50 mol%. An increase in the MoO{sub 3} concentration promotes a strong absorption in the visible and near infrared attributed to Mo reduction during glass synthesis. X-ray absorption measurements were performed at the Mo K and L{sub 3} edges to investigate both the coordination number and oxidation state of Mo in these glasses. The evolution of the pre-peak observed at the K edge suggests that Mo atoms are six-fold coordinated in these glasses. This hypothesis was confirmed by data obtained at the Mo-L{sub 3}-absorption edge. Since the final electronic states at the L{sub 3}-absorption edge are mostly orbitals of d-character which are splitted by the ligand field, the amplitude of the d-orbital splitting could be estimated and the related coordination number of Mo obtained. Finally, the oxidation state of Mo could be related with a change of the white line intensity at the Mo-L{sub 3} edge. These results confirm that the optical absorption in the visible is due to Mo reduction and that transparent samples prepared by slow cooling contain less reduced Mo species.

  1. Edge enhancement algorithm for low-dose X-ray fluoroscopic imaging.

    Science.gov (United States)

    Lee, Min Seok; Park, Chul Hee; Kang, Moon Gi

    2017-12-01

    Low-dose X-ray fluoroscopy has continually evolved to reduce radiation risk to patients during clinical diagnosis and surgery. However, the reduction in dose exposure causes quality degradation of the acquired images. In general, an X-ray device has a time-average pre-processor to remove the generated quantum noise. However, this pre-processor causes blurring and artifacts within the moving edge regions, and noise remains in the image. During high-pass filtering (HPF) to enhance edge detail, this noise in the image is amplified. In this study, a 2D edge enhancement algorithm comprising region adaptive HPF with the transient improvement (TI) method, as well as artifacts and noise reduction (ANR), was developed for degraded X-ray fluoroscopic images. The proposed method was applied in a static scene pre-processed by a low-dose X-ray fluoroscopy device. First, the sharpness of the X-ray image was improved using region adaptive HPF with the TI method, which facilitates sharpening of edge details without overshoot problems. Then, an ANR filter that uses an edge directional kernel was developed to remove the artifacts and noise that can occur during sharpening, while preserving edge details. The quantitative and qualitative results obtained by applying the developed method to low-dose X-ray fluoroscopic images and visually and numerically comparing the final images with images improved using conventional edge enhancement techniques indicate that the proposed method outperforms existing edge enhancement methods in terms of objective criteria and subjective visual perception of the actual X-ray fluoroscopic image. The developed edge enhancement algorithm performed well when applied to actual low-dose X-ray fluoroscopic images, not only by improving the sharpness, but also by removing artifacts and noise, including overshoot. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. Modern Progress and Modern Problems in High Resolution X-ray Absorption from the Cold Interstellar Medium

    Science.gov (United States)

    Corrales, Lia; Li, Haochuan; Heinz, Sebastian

    2018-01-01

    With accurate cross-sections and higher signal-to-noise, X-ray spectroscopy can directly measure Milky Way gas and dust-phase metal abundances with few underlying assumptions. The X-ray energy band is sensitive to absorption by all abundant interstellar metals — carbon, oxygen, neon, silicon, magnesium, and iron — whether they are in gas or dust form. High resolution X-ray spectra from Galactic X-ray point sources can be used to directly measure metal abundances from all phases of the interstellar medium (ISM) along singular sight lines. We show our progress for measuring the depth of photoelectric absorption edges from neutral ISM metals, using all the observations of bright Galactic X-ray binaries available in the Chandra HETG archive. The cross-sections we use take into account both the absorption and scattering effects by interstellar dust grains on the iron and silicate spectral features. However, there are many open problems for reconciling X-ray absorption spectroscopy with ISM observations in other wavelengths. We will review the state of the field, lab measurements needed, and ways in which the next generation of X-ray telescopes will contribute.

  3. X-ray absorption spectroscopy and EPR studies of oriented spinach thylakoid preparations

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, J.C. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley Lab., CA (United States). Structural Biology Div.

    1995-08-01

    In this study, oriented Photosystem II (PS II) particles from spinach chloroplasts are studied with electron paramagnetic resonance (EPR) and x-ray absorption spectroscopy (XAS) to determine more details of the structure of the oxygen evolving complex (OEC). The nature of halide binding to Mn is also studied with Cl K-edge and Mn EXAFS (extended x-ray absorption fine structure) of Mn-Cl model compounds, and with Mn EXAFS of oriented PS II in which Br has replaced Cl. Attention is focused on the following: photosynthesis and the oxygen evolving complex; determination of mosaic spread in oriented photosystem II particles from signal II EPR measurement; oriented EXAFS--studies of PS II in the S{sub 2} state; structural changes in PS II as a result of treatment with ammonia: EPR and XAS studies; studies of halide binding to Mn: Cl K-edge and Mn EXAFS of Mn-Cl model compounds and Mn EXAFS of oriented Br-treated photosystem II.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-02-03

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

  5. Illumination system for X-ray lithography

    International Nuclear Information System (INIS)

    Buckley, W.D.

    1989-01-01

    An X-ray lithography system is described, comprising: a point source of X-Ray radiation; a wafer plane disposed in spaced relation to the point source of X-Ray radiation; a mask disposed between the point source of X-Ray radiation and the wafer plane whereby X-Ray radiation from the point source of X-ray radiation passes through the mask to the water plane; and X-Ray absorbent means mounted between the point source of X-Ray radiation and the wafer plane, the X-Ray absorbent means being of quadratically absorption from maximum absorption at the center to minimum absorption at the edge so as to have a radial absorption gradient profile to compensate for radial flux variation of the X-Ray radiation

  6. The X-ray photoabsorption spectrum of potassium near the K-edge

    International Nuclear Information System (INIS)

    Azuma, Y.; Berry, H.G.; Cowan, P.L.; Gemmell, D.S.; LeBrun, T.

    1996-01-01

    The authors have used a heat-pipe target in an X-ray beam to obtain photoabsorption spectra of potassium at the K- and KM-edges, in the photon energy range 3,600 to 3,650 eV. Preliminary identifications of most of the peaks observed are made using Dirac Hartree-Fock calculations. They compare these results with those obtained previously in closed-shell rare gas absorption spectra

  7. X-ray absorption and emission studies of diamond nanoparticles

    International Nuclear Information System (INIS)

    Van Buuren, T.; Willey, T.; Raty, J.Y.; Galli, G.; Terminello, L.J.; Bostedt, C.

    2004-01-01

    Full text: A new family of carbon nanopaticles produced in detonations, are found to have a core of diamond with a coating fullerene- like carbon. X-ray diffraction and TEM show that the nanodiamond powder is crystalline and approximately 4 nm in diameter. These nano-sized diamonds do not display the characteristic property of other group IV nanoparticles: a strong widening of the energy gap between the conduction and valence bands owing to quantum-confinement effects. For nano-sized diamond with a size distribution of 4 nm, there is no shift of the band energies relative to bulk diamond. Although the C1s core exciton feature clearly observed in the K-edge absorption edge of bulk diamond is shifted and broadening due to increased overlap of the excited electron with the core holein the small particle. Also the depth of the second gap in the nanodiamond spectra is shallower than that of bulk diamond. A feature at lower energy in the X-ray absorption spectra that is not present in the bulk samples is consistent with a fullerene like surface reconstruction. By exposing the diamond nanoparticles to an Argon /Oxygen plasma then annealing in a UHV environment we have obtained a hydrogen free surface. The nanodiamonds processed in this manner show an increase fullerene type contribution in the carbon x-ray absorption pre-edge. High spatial resolution EELS measurements of the empty states of a single nanodiamond particle acquired with a ld emission TEM also show the core of the particle is bulk diamond like where as the surface has a fullerene like structure. Standard density-functional calculations on clusters in which the diamond surface bonds are terminated with hydrogen atoms, show that the bandgap begins to increase above the bulk value only for clusters smaller than 1 nm. Surface hydrogen atoms are found to be about as close as they do in molecular hydrogen and can escape as H 2 , forcing the respective carbon atoms to rearrange. A series of such rearrangements can

  8. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

    Science.gov (United States)

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2014-09-28

    The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

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

    Science.gov (United States)

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

    2014-08-14

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

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

    Science.gov (United States)

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

    2017-05-01

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

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

    Science.gov (United States)

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

    2016-05-01

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

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

    Science.gov (United States)

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

    2007-03-01

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

  13. The advantages of soft X-rays and cryogenic spectrometers for measuring chemical speciation by X-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Drury, Owen B. [Lawrence Livermore National Laboratory, Advanced Detector Group, 7000 East Ave., L-270, Livermore, CA 94550 (United States); UC Davis, Biophysics Graduate Group, 1 Shields Ave, CA 95616 (United States); LBNL, Advanced Biological and Environmental X-ray Facility, 1 Cyclotron Road, MS 6-2100, Berkeley, CA 92720 (United States); Friedrich, Stephan [Lawrence Livermore National Laboratory, Advanced Detector Group, 7000 East Ave., L-270, Livermore, CA 94550 (United States) and LBNL, Advanced Biological and Environmental X-ray Facility, 1 Cyclotron Road, MS 6-2100, Berkeley, CA 92720 (United States)]. E-mail: friedrich1@llnl.gov; George, Simon J. [LBNL, Advanced Biological and Environmental X-ray Facility, 1 Cyclotron Road, MS 6-2100, Berkeley, CA 92720 (United States); Cramer, Stephen P. [UC Davis, Biophysics Graduate Group, 1 Shields Ave, CA 95616 (United States); LBNL, Advanced Biological and Environmental X-ray Facility, 1 Cyclotron Road, MS 6-2100, Berkeley, CA 92720 (United States)

    2006-04-15

    We have built a 36-pixel high-resolution superconducting tunnel junction (STJ) soft X-ray spectrometer for chemical analysis of dilute metals by fluorescence-detected X-ray absorption spectroscopy (XAS) at the Advanced Light Source synchrotron. Soft X-ray absorption edges are preferred over traditional hard X-ray spectroscopy at the K-edges, since they have narrower natural linewidths and exhibit stronger chemical shifts. STJ detectors are preferred in the soft X-ray band over traditional Ge or grating spectrometers, since they have sufficient energy resolution to resolve transition metal L and M lines from light element K emission, and sufficient detection efficiency to measure the weak lines of dilute specimens within an acceptable time. We demonstrate the capabilities of our STJ spectrometer for chemical analysis with soft XAS measurements of molybdenum speciation on the Mo M{sub 4,5}-edges.

  14. X-ray spectroscopy at the Mn K edge in LaMnO3 : An ab initio study

    NARCIS (Netherlands)

    Hozoi, L.; Vries, A.H. de; Broer, R.

    2001-01-01

    We present ab initio quantum chemical embedded cluster calculations of Mn core-valence and d-d transitions in LaMnO3. The results are also important for the analysis of recent x-ray absorption and x-ray scattering experiments at the Mn K edge in LaMnO3. We find that the first two peaks of the

  15. UV-Photochemistry of the Disulfide Bond: Evolution of Early Photoproducts from Picosecond X-ray Absorption Spectroscopy at the Sulfur K-Edge.

    Science.gov (United States)

    Ochmann, Miguel; Hussain, Abid; von Ahnen, Inga; Cordones, Amy A; Hong, Kiryong; Lee, Jae Hyuk; Ma, Rory; Adamczyk, Katrin; Kim, Tae Kyu; Schoenlein, Robert W; Vendrell, Oriol; Huse, Nils

    2018-05-30

    We have investigated dimethyl disulfide as the basic moiety for understanding the photochemistry of disulfide bonds, which are central to a broad range of biochemical processes. Picosecond time-resolved X-ray absorption spectroscopy at the sulfur K-edge provides unique element-specific insight into the photochemistry of the disulfide bond initiated by 267 nm femtosecond pulses. We observe a broad but distinct transient induced absorption spectrum which recovers on at least two time scales in the nanosecond range. We employed RASSCF electronic structure calculations to simulate the sulfur-1s transitions of multiple possible chemical species, and identified the methylthiyl and methylperthiyl radicals as the primary reaction products. In addition, we identify disulfur and the CH 2 S thione as the secondary reaction products of the perthiyl radical that are most likely to explain the observed spectral and kinetic signatures of our experiment. Our study underscores the importance of elemental specificity and the potential of time-resolved X-ray spectroscopy to identify short-lived reaction products in complex reaction schemes that underlie the rich photochemistry of disulfide systems.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

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

    International Nuclear Information System (INIS)

    Strawn, Daniel G.; Baker, Leslie L.

    2009-01-01

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

  18. X-ray Absorption Spectroscopy in Mineralogy: A Review

    International Nuclear Information System (INIS)

    Mottana, Annibale

    2003-01-01

    The number of mineral species known to date rapidly approaches 4000, and yet they represent but a small fraction of all the known inorganic and organic compounds. Nevertheless, minerals represent an ideal field of activity for X-ray absorption spectroscopy (XAS), because the investigation of their crystal-chemical peculiarities takes an enormous advantage of the property of this method of being atom-selective, even in the presence of a wide range of competing atoms located in similar structural environments. As a matter of fact, XAS on minerals proved to be a useful probing method as early as for W. Kossel's pioneer studies of in the 1930's, just after the fine structures occurring at and near the absorption edge had been first detected. However, XAS did not really become consolidated in mineral studies until the 1980's, when synchrotron sources became available to users. A concise, but complete review of the historical and recent applications of XAS to minerals and to their analogues synthesized for geological/geophysical purposes i.e., to better understand the mechanisms by which the Earth evolves, is here given. Special reference will be made to transition metals (Ca, Ti, Cr, Mn, Fe, Ni) which absorb in the hard X-ray spectral region (> 4 KeV) and to the geologically-significant elements (O, Na, Mg, Al, Si, S and K) which absorb in the soft X-ray region (500-4000 eV)

  19. Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

    2018-04-10

    X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

  20. ISMabs: A COMPREHENSIVE X-RAY ABSORPTION MODEL FOR THE INTERSTELLAR MEDIUM

    Energy Technology Data Exchange (ETDEWEB)

    Gatuzz, E.; Mendoza, C. [Centro de Física, Instituto Venezolano de Investigaciones Científicas (IVIC), P.O. Box 20632, Caracas 1020A (Venezuela, Bolivarian Republic of); García, J. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA, 02138 (United States); Kallman, T. R. [NASA Goddard Space Flight Center, Greenbelt, MD 20771 (United States); Gorczyca, T. W., E-mail: egatuzz@ivic.gob.ve, E-mail: claudio@ivic.gob.ve, E-mail: javier@head.cfa.harvard.edu, E-mail: timothy.r.kallman@nasa.gov, E-mail: thomas.gorczyca@wmich.edu [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States)

    2015-02-10

    We present an X-ray absorption model for the interstellar medium, to be referred to as ISMabs, that takes into account both neutral and ionized species of cosmically abundant elements, and includes the most accurate atomic data available. Using high-resolution spectra from eight X-ray binaries obtained with the Chandra High Energy Transmission Grating Spectrometer, we proceed to benchmark the atomic data in the model particularly in the neon K-edge region. Compared with previous photoabsorption models, which solely rely on neutral species, the inclusion of ions leads to improved spectral fits. Fit parameters comprise the column densities of abundant contributors that allow direct estimates of the ionization states. ISMabs is provided in the appropriate format to be implemented in widely used X-ray spectral fitting packages such as XSPEC, ISIS, and SHERPA.

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

    OpenAIRE

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

    2006-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Nemana,S.; Gates, B.

    2006-01-01

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

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  4. 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.

  5. ACCURATE MODELING OF X-RAY EXTINCTION BY INTERSTELLAR GRAINS

    International Nuclear Information System (INIS)

    Hoffman, John; Draine, B. T.

    2016-01-01

    Interstellar abundance determinations from fits to X-ray absorption edges often rely on the incorrect assumption that 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. We present an open source Fortran suite, General Geometry Anomalous Diffraction Theory (GGADT), that calculates X-ray absorption, scattering, and differential scattering cross sections for grains of arbitrary geometry and composition

  6. ACCURATE MODELING OF X-RAY EXTINCTION BY INTERSTELLAR GRAINS

    Energy Technology Data Exchange (ETDEWEB)

    Hoffman, John; Draine, B. T., E-mail: jah5@astro.princeton.edu, E-mail: draine@astro.princeton.edu [Princeton University Observatory, Peyton Hall, Princeton, NJ 08544-1001 (United States)

    2016-02-01

    Interstellar abundance determinations from fits to X-ray absorption edges often rely on the incorrect assumption that 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. We present an open source Fortran suite, General Geometry Anomalous Diffraction Theory (GGADT), that calculates X-ray absorption, scattering, and differential scattering cross sections for grains of arbitrary geometry and composition.

  7. Extension to Low Energies (<7keV) of High Pressure X-Ray Absorption Spectroscopy

    International Nuclear Information System (INIS)

    Itie, J.-P.; Flank, A.-M.; Lagarde, P.; Idir, M.; Polian, A.; Couzinet, B.

    2007-01-01

    High pressure x-ray absorption has been performed down to 3.6 keV, thanks to the new LUCIA beamline (SLS, PSI) and to the use of perforated diamonds or Be gasket. Various experimental geometries are proposed, depending on the energy of the edge and on the concentration of the studied element. A few examples will be presented: BaTiO3 at the titanium K edge, Zn0.95 Mn0.05O at the manganese K edge, KCl at the potassium K edge

  8. A new flexible monochromator setup for quick scanning x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Stoetzel, J.; Luetzenkirchen-Hecht, D.; Frahm, R. [Fachbereich C, Physik, Bergische Universitaet Wuppertal, Gaussstr. 20, 42097 Wuppertal (Germany)

    2010-07-15

    A new monochromator setup for quick scanning x-ray absorption spectroscopy in the subsecond time regime is presented. Novel driving mechanics allow changing the energy range of the acquired spectra by remote control during data acquisition for the first time, thus dramatically increasing the flexibility and convenience of this method. Completely new experiments are feasible due to the fact that time resolution, edge energy, and energy range of the acquired spectra can be changed continuously within seconds without breaking the vacuum of the monochromator vessel and even without interrupting the measurements. The advanced mechanics are explained in detail and the performance is characterized with x-ray absorption spectra of pure metal foils. The energy scale was determined by a fast and accurate angular encoder system measuring the Bragg angle of the monochromator crystal with subarcsecond resolution. The Bragg angle range covered by the oscillating crystal can currently be changed from 0 deg. to 3.0 deg. within 20 s, while the mechanics are capable to move with frequencies of up to ca. 35 Hz, leading to ca. 14 ms/spectrum time resolution. A new software package allows performing programmed scan sequences, which enable the user to measure stepwise with alternating parameters in predefined time segments. Thus, e.g., switching between edges scanned with the same energy range is possible within one in situ experiment, while also the time resolution can be varied simultaneously. This progress makes the new system extremely user friendly and efficient to use for time resolved x-ray absorption spectroscopy at synchrotron radiation beamlines.

  9. High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

    Science.gov (United States)

    Lima, Frederico A; Bjornsson, Ragnar; Weyhermüller, Thomas; Chandrasekaran, Perumalreddy; Glatzel, Pieter; Neese, Frank; DeBeer, Serena

    2013-12-28

    X-ray absorption spectroscopy (XAS) is a widely used experimental technique capable of selectively probing the local structure around an absorbing atomic species in molecules and materials. When applied to heavy elements, however, the quantitative interpretation can be challenging due to the intrinsic spectral broadening arising from the decrease in the core-hole lifetime. In this work we have used high-energy resolution fluorescence detected XAS (HERFD-XAS) to investigate a series of molybdenum complexes. The sharper spectral features obtained by HERFD-XAS measurements enable a clear assignment of the features present in the pre-edge region. Time-dependent density functional theory (TDDFT) has been previously shown to predict K-pre-edge XAS spectra of first row transition metal compounds with a reasonable degree of accuracy. Here we extend this approach to molybdenum K-edge HERFD-XAS and present the necessary calibration. Modern pure and hybrid functionals are utilized and relativistic effects are accounted for using either the Zeroth Order Regular Approximation (ZORA) or the second order Douglas-Kroll-Hess (DKH2) scalar relativistic approximations. We have found that both the predicted energies and intensities are in excellent agreement with experiment, independent of the functional used. The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems.

  10. Studies of the X-ray absorption spectra of some methylcyano esters

    International Nuclear Information System (INIS)

    Takahashi, Osamu; Saito, Ko; Mitani, Masaki; Yoshida, Hiroaki; Tahara, Fumitaka; Sunami, Tetsuji; Waki, Keiichiro; Senba, Yasunori; Hiraya, Atsunari; Pettersson, Lars G.M.

    2005-01-01

    Density functional theory (DFT) has been applied to simulate core-excited photoabsorption spectra for some methylcyano esters within a transition potential (TP) framework. Our calculations for methylcyano formate at the N and O K-edges are consistent with previous experimental spectra. For methylcyano acetate the photoabsorption spectra at the N and O K-edges were reinvestigated experimentally. Contrary to the previous experiment, only one main peak was observed at the N K-edge and this peak was assigned to N(1s) ->π* excitation. This result was supported by our theoretical calculations. The general trends in the X-ray absorption spectra and the site-specific bond scission of methylcyano esters at the N and O K-edges are also discussed

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

    CERN Document Server

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

    2003-01-01

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

  12. X-ray imaging characterization of active edge silicon pixel sensors

    International Nuclear Information System (INIS)

    Ponchut, C; Ruat, M; Kalliopuska, J

    2014-01-01

    The aim of this work was the experimental characterization of edge effects in active-edge silicon pixel sensors, in the frame of X-ray pixel detectors developments for synchrotron experiments. We produced a set of active edge pixel sensors with 300 to 500 μm thickness, edge widths ranging from 100 μm to 150 μm, and n or p pixel contact types. The sensors with 256 × 256 pixels and 55 × 55 μm 2 pixel pitch were then bump-bonded to Timepix readout chips for X-ray imaging measurements. The reduced edge widths makes the edge pixels more sensitive to the electrical field distribution at the sensor boundaries. We characterized this effect by mapping the spatial response of the sensor edges with a finely focused X-ray synchrotron beam. One of the samples showed a distortion-free response on all four edges, whereas others showed variable degrees of distortions extending at maximum to 300 micron from the sensor edge. An application of active edge pixel sensors to coherent diffraction imaging with synchrotron beams is described

  13. Randic and Schultz molecular topological indices and their correlation with some X-ray absorption parameters

    International Nuclear Information System (INIS)

    Khatri, Sunil; Kekre, Pravin A; Mishra, Ashutosh

    2016-01-01

    The properties of a molecular system are affected by the topology of molecule. Therefore many studies have been made where the various physic-chemical properties are correlated with the topological indices. These studies have shown a very good correlation demonstrating the utility of the graph theoretical approach. It is, therefore, very natural to expect that the various physical properties obtained by the X-ray absorption spectra may also show correlation with the topological indices. Some complexes were used to establish correlation between topological indices and some X-ray absorption parameters like chemical shift. The chemical shift is on the higher energy side of the metal edge in these complexes. The result obtained in these studies shows that the topological indices of organic molecule acting as a legands can be used for estimating edge shift theoretically. (paper)

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  15. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael; Maganas, Dimitrios; Neese, Frank [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); DeBeer, Serena [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (United States)

    2013-05-28

    A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method, one first calculates the ground state and a number of excited states of the non-relativistic Hamiltonian. By construction, the total spin is a good quantum number in each of these states. For a ground state with total spin S excited states with spin S Prime = S, S - 1, and S + 1 are constructed. Using Wigner-Eckart algebra, all magnetic sublevels with M{sub S}= S, Horizontal-Ellipsis , -S for each multiplet of spin S are obtained. The spin-orbit operator is represented by a mean-field approximation to the full Breit-Pauli spin-orbit operator and is diagonalized over this N-particle basis. This is equivalent to a quasi-degenerate treatment of the spin-orbit interaction to all orders. Importantly, the excitation space spans all of the molecular multiplets that arise from the atomic Russell-Saunders terms. Hence, the method represents a rigorous first-principles approach to the complicated low-symmetry molecular multiplet problem met in L-edge X-ray absorption spectroscopy. In order to gain computational efficiency, as well as additional accuracy, the excitation space is restricted to single excitations and the configuration interaction matrix is slightly parameterized in order to account for dynamic correlation effects in an average way. To this end, it is advantageous to employ Kohn-Sham rather than Hartree-Fock orbitals thus defining the density functional theory/ROCIS method. However, the method can also be used in an entirely non-empirical fashion. Only three global empirical parameters are introduced and have been determined here for future application of the method to any system containing any transition metal. The three parameters were carefully calibrated using the L-edge X-ray absorption spectroscopy spectra of a test set of coordination complexes containing first row

  16. Magnetic and structural properties of Fe/Pd multilayers studied by magnetic x-ray dichroism and x-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Mini, S.M.; Fullerton, E.E.; Sowers, C.H.; Fontaine, A.; Pizzini, S.; Bommannavar, A.S.; Traverse, A.; Baudelet, F.

    1994-12-01

    The results of magnetic circular x-ray dichroism (MCXD) measurements and extended x-ray absorption fine structure measurements (EXAFS) of the Fe K-edges of textured Fe(110)/Pd(111) multilayers are reported. The EXAFS results indicates that the iron in the system goes from bcc to a more densely packed system as the thickness of the iron layer is decreased. The magnetic properties were measured by SQUID magnetometry from 5-350 K. For all the samples, the saturation magnetization was significantly enhanced over the bulk values indicating the interface Pd atoms are polarized by the Fe layer. The enhancement corresponds to a moment of ∼2.5μ B per interface Pd atom

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

    International Nuclear Information System (INIS)

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

    1985-05-01

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

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

    Science.gov (United States)

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

    2013-06-01

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

  19. 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.

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

    Science.gov (United States)

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

    2017-11-01

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

  1. Modelling the effect of absorption from the interstellar medium on transient black hole X-ray binaries

    Science.gov (United States)

    Eckersall, A. J.; Vaughan, S.; Wynn, G. A.

    2017-10-01

    All observations of Galactic X-ray binaries are affected by absorption from gas and dust in the interstellar medium (ISM) which imprints narrow (line) and broad (photoelectric edges) features on the continuum emission spectrum of the binary. Any spectral model used to fit data from a Galactic X-ray binary must therefore take account of these features; when the absorption is strong (as for most Galactic sources) it becomes important to accurately model the ISM absorption in order to obtain unbiased estimates of the parameters of the (emission) spectrum of the binary system. In this paper, we present analysis of some of the best spectroscopic data from the XMM-Newton RGS instrument using the most up-to-date photoabsorption model of the gaseous ISM ISMabs. We calculate column densities for H, O, Ne and Fe for seven transient black hole X-ray binary systems. We find that the hydrogen column densities in particular can vary greatly from those presented elsewhere in the literature. We assess the impact of using inaccurate column densities and older X-ray absorption models on spectral analysis using simulated data. We find that poor treatment of absorption can lead to large biases in inferred disc properties and that an independent analysis of absorption parameters can be used to alleviate such issues.

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

  3. Investigation of radiation absorption and X-ray fluorescence properties of medical imaging scintillators by Monte Carlo methods

    International Nuclear Information System (INIS)

    Nikolopoulos, D.; Kandarakis, I.; Cavouras, D.; Valais, I.; Linardatos, D.; Michail, C.; David, S.; Gaitanis, A.; Nomicos, C.; Louizi, A.

    2006-01-01

    X-ray absorption and X-ray fluorescence properties of medical imaging scintillating screens were studied by Monte Carlo methods as a function of the incident photon energy and screen-coating thickness. The scintillating materials examined were Gd 2 O 2 S (GOS) Gd 2 SiO 5 (GSO) YAlO 3 (YAP), Y 3 Al 5 O 12 (YAG), LuSiO 5 (LSO), LuAlO 3 (LuAP) and ZnS. Monoenergetic photon exposures were modeled in the range from 10 to 100 keV. The corresponding ranges of coating thicknesses of the investigated scintillating screens ranged up to 200 mg cm -2 . Results indicated that X-ray absorption and X-ray fluorescence are affected by the incident photon energy and the screen's coating thickness. Regarding incident photon energy, this X-ray absorption and fluorescence was found to exhibit very intense changes near the corresponding K edge of the heaviest element in the screen's scintillating material. Regarding coating thickness, thicker screens exhibited higher X-ray absorption and X-ray fluorescence. Results also indicated that a significant fraction of the generated X-ray fluorescent quanta escape from the scintillating screen. This fraction was found to increase with screen's coating thickness. At the energy range studied, most of the incident photons were found to be absorbed via one-hit photoelectric effect. As a result, the reabsorption of scattered radiation was found to be of rather minor importance; nevertheless this was found to increase with the screen's coating thickness. Differences in X-ray absorption and X-ray fluorescence were found among the various scintillators studied. LSO scintillator was found to be the most attractive material for use in many X-ray imaging applications, exhibiting the best absorption properties in the largest part of the energy range studied. Y-based scintillators were also found to be of significant absorption performance within the low energy ranges

  4. Time-resolved soft x-ray absorption setup using multi-bunch operation modes at synchrotrons

    International Nuclear Information System (INIS)

    Stebel, L.; Sigalotti, P.; Ressel, B.; Cautero, G.; Malvestuto, M.; Capogrosso, V.; Bondino, F.; Magnano, E.; Parmigiani, F.

    2011-01-01

    Here, we report on a novel experimental apparatus for performing time-resolved soft x-ray absorption spectroscopy in the sub-ns time scale using non-hybrid multi-bunch mode synchrotron radiation. The present setup is based on a variable repetition rate Ti:sapphire laser (pump pulse) synchronized with the ∼500 MHz x-ray synchrotron radiation bunches and on a detection system that discriminates and singles out the significant x-ray photon pulses by means of a custom made photon counting unit. The whole setup has been validated by measuring the time evolution of the L 3 absorption edge during the melting and the solidification of a Ge single crystal irradiated by an intense ultrafast laser pulse. These results pave the way for performing synchrotron time-resolved experiments in the sub-ns time domain with variable repetition rate exploiting the full flux of the synchrotron radiation.

  5. X-ray absorption intensity at high-energy region

    International Nuclear Information System (INIS)

    Fujikawa, Takashi; Kaneko, Katsumi

    2012-01-01

    We theoretically discuss X-ray absorption intensity in high-energy region far from the deepest core threshold to explain the morphology-dependent mass attenuation coefficient of some carbon systems, carbon nanotubes (CNTs), highly oriented pyrolytic graphite (HOPG) and fullerenes (C 60 ). The present theoretical approach is based on the many-body X-ray absorption theory including the intrinsic losses (shake-up losses). In the high-energy region the absorption coefficient has correction term dependent on the solid state effects given in terms of the polarization part of the screened Coulomb interaction W p . We also discuss the tail of the valence band X-ray absorption intensity. In the carbon systems C 2s contribution has some influence on the attenuation coefficient even in the high energy region at 20 keV.

  6. Controlled agglomeration of Tb-doped Y2O3 nanocrystals studied by x-ray absorption fine structure, x-ray excited luminescence, and photoluminescence

    International Nuclear Information System (INIS)

    Soo, Y.L.; Huang, S.W.; Kao, Y.H.; Chhabra, V.; Kulkarni, B.; Veliadis, J.V.; Bhargava, R.N.

    1999-01-01

    Local environment surrounding Y atoms in Y 2 O 3 :Tb nanocrystals under various heat treatment conditions has been investigated by using the extended x-ray absorption fine structure (EXAFS) technique. X-ray excited luminescence (XEL) with the incident x-ray energy near Y K edge and Tb L edges has also been measured to investigate the mechanisms of x-ray-to-visible down conversion in these doped nanoparticles. The observed changes in EXAFS, XEL, and photoluminescent data can be explained on the basis of increased average size of the nanoparticles as confirmed by transmission electron microscopy studies. Our results thus demonstrate that the doped nanoparticles can agglomerate to a controllable degree by varying the heat treatment temperature. At higher temperatures, the local environment surrounding Y atoms in the nanoparticles is found to become similar to that in bulk Y 2 O 3 while the XEL output still shows the characteristics of nanocrystals. These results indicate that appropriate heat treatment can afford an effective means to control the intensity and signal-to-background ratio of green luminescence output of these doped nanocrystal phosphors, potentially useful for some device applications. copyright 1999 American Institute of Physics

  7. (EXAFS) X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Craievich, A.F.

    1983-01-01

    The technique EXAFS (Extended X-Ray Absorption Fine Structure) is presented and its applications using the synchrotron radiation as an incidente beam in Science of Materials and Biophysics are shown. (L.C.) [pt

  8. M-edge x-ray absorption spectroscopy: A new tool for dilute mixed-valent materials

    International Nuclear Information System (INIS)

    Kaindl, G.; Brewer, W.D.; Kalkowski, G.; Holtzberg, F.

    1983-01-01

    The valence of Tm compounds is derived from M/sub V/ x-ray absorption spectra recorded by total electron yield under ultra-high-vacuum conditions. For mixed-valent systems the spectra are superpositions of Tm 3+ (three lines) and Tm 2+ (one line) components, providing accurate mean valence values even in highly dilute systems, such as Tm/sub x/Y/sub 1-x/Se, which agree well with those from lattice constant systematics. A surface valence change on TmS(100) is identified as an initial-state effect

  9. A Comprehensive X-Ray Absorption Model for Atomic Oxygen

    Science.gov (United States)

    Gorczyca, T. W.; Bautista, M. A.; Hasoglu, M. F.; Garcia, J.; Gatuzz, E.; Kaastra, J. S.; Kallman, T. R.; Manson, S. T.; Mendoza, C.; Raassen, A. J. J.; hide

    2013-01-01

    An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

  10. X-ray absorption anisotropy for polychromatic illumination-Crystal views from inside

    International Nuclear Information System (INIS)

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

    2009-01-01

    We review an atomic resolution imaging method based on the analysis of the fine structure in X-ray absorption anisotropy, which results from incident beam diffraction. For a polychromatic X-ray beam, due to the suppression of higher order diffraction fringes, X-ray absorption anisotropy patterns can be interpreted as distorted real-space projections of the atomic structure around absorbing atoms. A qualitative method for analysis of X-ray absorption anisotropy patterns is presented, based on modeling of X-ray patterns with ray-traced images calculated for clusters around absorbing atoms.

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

    NARCIS (Netherlands)

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

    1997-01-01

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

  12. X-ray Absorption Spectroscopy of the Rare Earth orthophosphates

    International Nuclear Information System (INIS)

    Shuh, D.K.; Terminello, L.J.; Boatner, L.A.; Abraham, M.M.

    1993-06-01

    X-ray Absorption Spectroscopy (XAS) of the Rare Earth (RE) 3d levels yields sharp peaks near the edges as a result of strong, quasi-atomic 3d 10 4f n → 3d- 9 4f n+1 transitions and these transitions exhibit a wealth of spectroscopic features. The XAS measurements of single crystal REPO 4 (RE = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Er) at the 3d edge were performed in the total yield mode at beam line 8-2 at the Stanford Synchrotron Radiation Laboratory (SSRL). The XAS spectra of the RE ions in the orthophosphate matrix generally resemble the XAS of the corresponding RE metal. This is not unexpected and emphasizes the major contribution of the trivalent state to the electronic transitions at the RE 3d edges. These spectra unequivocally identify the transitions originating from well-characterized RE cores and correlate well with previous theoretical investigations

  13. Femtosecond X-ray magnetic circular dichroism absorption spectroscopy at an X-ray free electron laser

    Energy Technology Data Exchange (ETDEWEB)

    Higley, Daniel J., E-mail: dhigley@stanford.edu; Yuan, Edwin [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Applied Physics, Stanford University, Stanford, California 94305 (United States); Hirsch, Konstantin; Dakovski, Georgi L.; Jal, Emmanuelle; Lutman, Alberto A.; Coslovich, Giacomo; Hart, Philip; Hoffmann, Matthias C.; Mitra, Ankush; Moeller, Stefan; Ohldag, Hendrik; Seaberg, Matthew; Stöhr, Joachim; Nuhn, Heinz-Dieter; Reid, Alex H.; Dürr, Hermann A.; Schlotter, William F. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Liu, Tianmin; MacArthur, James P. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Department of Physics, Stanford University, Stanford, California 94305 (United States); and others

    2016-03-15

    X-ray magnetic circular dichroism spectroscopy using an X-ray free electron laser is demonstrated with spectra over the Fe L{sub 3,2}-edges. The high brightness of the X-ray free electron laser combined with high accuracy detection of incident and transmitted X-rays enables ultrafast X-ray magnetic circular dichroism studies of unprecedented sensitivity. This new capability is applied to a study of all-optical magnetic switching dynamics of Fe and Gd magnetic sublattices in a GdFeCo thin film above its magnetization compensation temperature.

  14. Hole distribution in (Sr, Ca, Y, La)14Cu24O41 compounds studies by x-ray absorption and emission spectroscopy

    International Nuclear Information System (INIS)

    Kabasawa, Eiki; Nakamura, Jin; Yamada, Nobuyoshi; Kuroki, Kazuhiko; Yamazaki, Hisashi; Watanabe, Masamitsu; Denlinger, Jonathan D.; Shin, Shik; Perera, Rupert C.C.

    2008-01-01

    The polarization dependence of soft x-ray absorption spectroscopy (XAS) and x-ray emission spectroscopy (XES) near the O 1s absorption edge was measured on two-leg ladder single-crystalline samples of (Sr, Ca, Y, La) 14 Cu 24 O 41 (14-24-41). The hole distributions in 14-24-41 compounds are determined by polarization analysis. For samples with less than or equal to 5 holes/chemical formula (c.f.), all holes reside on the edge-shared chain layer. In the case of Sr 14-x Ca x Cu 24 O 41 (6 holes/c.f.), there is approximately one hole on the two-leg ladder layer, with about five holes remaining on the edge-shared chain layer. By Ca substitution for Sr in the Sr 14-x Ca x Cu 24 O 41 samples, 0.3 holes transfer from the edge-shared chain to the two-leg ladder layer. It is possible that some of the holes on the two-leg ladder layer move from the rung sites to the leg sites upon Ca substitution. (author)

  15. Measurement of the effective atomic numbers of compounds with cerium near to the absorption edge

    International Nuclear Information System (INIS)

    Polat, Recep; Icelli, Orhan

    2010-01-01

    In order to measure atomic, molecular and electronic cross-section; the effective atomic number, density of electron and absorption jump factor, we have first measured μ t values of compounds which are determined by mixture rule using transmission method. In order to measure experimentally the effective atomic number within absorption jump factors of compounds with Ce, the X-ray source used Am-241 whose gamma rays were stopped at secondary source (Sm), thus producing Kα and Kβ X-ray emission. The most crucial finding in this study is that measurement of the effective atomic number is not appropriate near to the absorption edge and the effective atomic number is affected by near to the absorption edge. The results obtained have been compared with theoretical values.

  16. 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...

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

    Science.gov (United States)

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

    2009-03-01

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

  18. Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

    Science.gov (United States)

    Besley, Nicholas A

    2016-10-11

    The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

  19. Tetrahalide complexes of the [U(NR)2]2+ ion: synthesis, theory, and chlorine K-edge X-ray absorption spectroscopy.

    Science.gov (United States)

    Spencer, Liam P; Yang, Ping; Minasian, Stefan G; Jilek, Robert E; Batista, Enrique R; Boland, Kevin S; Boncella, James M; Conradson, Steven D; Clark, David L; Hayton, Trevor W; Kozimor, Stosh A; Martin, Richard L; MacInnes, Molly M; Olson, Angela C; Scott, Brian L; Shuh, David K; Wilkerson, Marianne P

    2013-02-13

    Synthetic routes to salts containing uranium bis-imido tetrahalide anions [U(NR)(2)X(4)](2-) (X = Cl(-), Br(-)) and non-coordinating NEt(4)(+) and PPh(4)(+) countercations are reported. In general, these compounds can be prepared from U(NR)(2)I(2)(THF)(x) (x = 2 and R = (t)Bu, Ph; x = 3 and R = Me) upon addition of excess halide. In addition to providing stable coordination complexes with Cl(-), the [U(NMe)(2)](2+) cation also reacts with Br(-) to form stable [NEt(4)](2)[U(NMe)(2)Br(4)] complexes. These materials were used as a platform to compare electronic structure and bonding in [U(NR)(2)](2+) with [UO(2)](2+). Specifically, Cl K-edge X-ray absorption spectroscopy (XAS) and both ground-state and time-dependent hybrid density functional theory (DFT and TDDFT) were used to probe U-Cl bonding interactions in [PPh(4)](2)[U(N(t)Bu)(2)Cl(4)] and [PPh(4)](2)[UO(2)Cl(4)]. The DFT and XAS results show the total amount of Cl 3p character mixed with the U 5f orbitals was roughly 7-10% per U-Cl bond for both compounds, which shows that moving from oxo to imido has little effect on orbital mixing between the U 5f and equatorial Cl 3p orbitals. The results are presented in the context of recent Cl K-edge XAS and DFT studies on other hexavalent uranium chloride systems with fewer oxo or imido ligands.

  20. X-ray absorption and X-ray emission spectroscopy theory and applications

    CERN Document Server

    Lamberti, Carlo

    2016-01-01

    During the last two decades, remarkable and often spectacular progress has been made in the methodological and instrumental aspects of x–ray absorption and emission spectroscopy. This progress includes considerable technological improvements in the design and production of detectors especially with the development and expansion of large-scale synchrotron reactors All this has resulted in improved analytical performance and new applications, as well as in the perspective of a dramatic enhancement in the potential of x–ray based analysis techniques for the near future. This comprehensive two-volume treatise features articles that explain the phenomena and describe examples of X–ray absorption and emission applications in several fields, including chemistry, biochemistry, catalysis, amorphous and liquid systems, synchrotron radiation, and surface phenomena. Contributors explain the underlying theory, how to set up X–ray absorption experiments, and how to analyze the details of the resulting spectra. X-R...

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

    International Nuclear Information System (INIS)

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

    1999-01-01

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

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

    International Nuclear Information System (INIS)

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

    1984-01-01

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

  3. Experimental setup for x-ray absorption spectroscopy at the DESY

    International Nuclear Information System (INIS)

    Rabe, P.; Tolkiehn, G.; Werner, A.

    1979-10-01

    In this paper we describe an apparatus used at the Deutsches Elektronen-Synchrotron (DESY) for the measurement of x-ray absorption spectra, specially designed for the investigation of the extended x-ray absorption fine structure (EXAFS). Performance of the setup is discussed and compared with an apparatus using the bremsstrahlung of a conventional x-ray source. (orig.)

  4. A flexible gas flow reaction cell for in situ x-ray absorption spectroscopy studies

    Energy Technology Data Exchange (ETDEWEB)

    Kroner, Anna B., E-mail: anna.kroner@diamond.ac.uk; Gilbert, Martin; Duller, Graham; Cahill, Leo; Leicester, Peter; Woolliscroft, Richard; Shotton, Elizabeth J. [Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Chilton, Oxfordshire, OX110DE (United Kingdom); Mohammed, Khaled M. H. [UK Catalysis Hub, Research Complex at Harwell, Rutherford Appleton Laboratory, Chilton, Oxfordshire, OX110FA (United Kingdom); School of Chemistry, University of Southampton, Southampton, SO17 1BJ (United Kingdom)

    2016-07-27

    A capillary-based sample environment with hot air blower and integrated gas system was developed at Diamond to conduct X-ray absorption spectroscopy (XAS) studies of materials under time-resolved, in situ conditions. The use of a hot air blower, operating in the temperature range of 298-1173 K, allows introduction of other techniques e.g. X-ray diffraction (XRD), Raman spectroscopy for combined techniques studies. The flexibility to use either quartz or Kapton capillaries allows users to perform XAS measurement at energies as low as 5600 eV. To demonstrate performance, time-resolved, in situ XAS results of Rh catalysts during the process of activation (Rh K-edge, Ce L{sub 3}-edge and Cr K-edge) and the study of mixed oxide membrane (La{sub 0.6}Sr{sub 0.4}Co{sub 0.2}Fe{sub 0.8}O{sub 3−δ}) under various partial oxygen pressure conditions are described.

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

    Science.gov (United States)

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

    2018-04-01

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

  6. X-ray absorption in insulators with non-Hermitian real-time time-dependent density functional theory.

    Science.gov (United States)

    Fernando, Ranelka G; Balhoff, Mary C; Lopata, Kenneth

    2015-02-10

    Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.

  7. Magneto x-ray study of a gadolinium-iron amorphous alloy

    International Nuclear Information System (INIS)

    Keller, E.N.

    1985-01-01

    This work reports the measurement of the magnetic x-ray absorption of an amorphous Gd-Fe ferrimagnetic thin film. The Gd to Fe concentration in the sample was 1:4. The magnetic x-ray effect is the x-ray analog of magneto-optic absorption effects. Magneto x-ray effects arise when a solid has different indices of refraction for right and left circularly polarized x-rays. The difference in absorption of left and right circularly polarized x-rays is called the magneto x-ray absorption. This absorption is proportional to the net spin of the final state density of states. At the L3 edge, the main x-ray transition is from initial Gd(2p) core states to final Gd(5d) unoccupied states. Since the 5d states have a net spin polarization in ferromagnetic Gd, this experiment hoped to directly observe how that polarization changes for Gd in the alloy. The magneto x-ray absorption at the Gd L3 edge will be proportional to the sign and amount of the net spin polarization of the 5d electrons. The magnetic x-ray absorption coefficient was found to be at least 0.0005 smaller than the linear absorption coefficient at the Gd white line energy. This was measured for the amorphous alloy at room temperature. Lock-in techniques were used to obtain the small limit to the absorption. A simple model for the size of the magnetic x-ray absorption coefficient in Gd suggests that the Gd(5d) net spin polarization is less than 0.01 Bohr magnetons per atom

  8. Theory of pump–probe ultrafast photoemission and X-ray absorption spectra

    Energy Technology Data Exchange (ETDEWEB)

    Fujikawa, Takashi, E-mail: tfujikawa@faculty.chiba-u.jp; Niki, Kaori

    2016-01-15

    Highlights: • Pump–probe ultrafast XAFS and XPS spectra are theoretically studied. • Keldysh Green's function theory is applied. • Important many-body effects are explicitly included. - Abstract: Keldysh Green's function approach is extensively used in order to derive practical formulas to analyze pump–probe ultrafast photoemission and X-ray absorption spectra. Here the pump pulse is strong enough whereas the probe X-ray pulse can be treated by use of a perturbation theory. We expand full Green's function in terms of renormalized Green's function without the interaction between electrons and probe pulse. The present theoretical formulas allow us to handle the intrinsic and extrinsic losses, and furthermore resonant effects in X-ray Absorption Fine Structures (XAFS). To understand the radiation field screening in XPS spectra, we have to use more sophisticated theoretical approach. In the ultrafast XPS and XAFS analyses the intrinsic and extrinsic loss effects can interfere as well. In the XAFS studies careful analyses are necessary to handle extrinsic losses in terms of damped photoelectron propagation. The nonequilibrium dynamics after the pump pulse irradiation is well described by use of the time-dependent Dyson orbitals. Well above the edge threshold, ultrafast photoelectron diffraction and extended X-ray absorption fine structure (EXAFS) provide us with transient structural change after the laser pump excitations. In addition to these slow processes, the rapid oscillation in time plays an important role related to pump electronic excitations. Near threshold detailed information could be obtained for the combined electronic and structural dynamics. In particular high-energy photoemission and EXAFS are not so influenced by the details of excited states by pump pulse. Random-Phase Approximation (RPA)-boson approach is introduced to derive some practical formulas for time-dependent intrinsic amplitudes.

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

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

    International Nuclear Information System (INIS)

    Wong, J.

    1979-01-01

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

  11. Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption

    DEFF Research Database (Denmark)

    Wolf, T. J. A.; Myhre, Rolf H.; Cryan, J. P.

    2017-01-01

    -edge soft X-ray absorption spectroscopy. As a hole forms in the n orbital during ππ*/nπ* internal conversion, the absorption spectrum at the heteroatom K-edge exhibits an additional resonance. We demonstrate the concept using the nucleobase thymine at the oxygen K-edge, and unambiguously show that ππ...

  12. X-Ray Absorption in Carbon Ions Near the K-Edge

    Science.gov (United States)

    Hasoglu, M. F.; Abdel-Naby, Sh. A.; Nikolic, D.; Gorczyca, T. W.; McLaughlin, B. M.

    2007-06-01

    K-shell photoabsorption calculations are important for determining the elemental abundances of the interstellar medium (ISM) from observed X-ray absorption spectra. Previously, we performed reliable K-shell photoabsorption calculations for oxygen [1-3] and neon [4,5] ions. We have executed detailed R-matrix calculations for carbon ions, including Auger broadening, by using an optical potential, and relaxation effects, by using pseudoorbitals with the necessary pseudoresonance elimination. This work was funded by NASA's Astronomy Physics Research and Analysis (APRA) and Solar and Heliospheric Physics (SHP) Supporting Research and Technology (SR&T) programs. References: [1] T. W. Gorczyca and B. M. McLaughlin. J Phys. B. 33 L859 (2000) [2] A. M. Juett, et al., Astrophys. J. 612, 308 (2004) [3] J. Garcia et al., Astrophys. J. Supp. S. 158, 68 (2005) [4] T. W. Gorczyca., Phys. Rev. A. 61, 024702 (2000) [5] A. M. Juett, et al., Astrophys. J. 648, 1066 (2006)

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

    International Nuclear Information System (INIS)

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

    1997-01-01

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  16. Extended x-ray absorption fine structure study of MnFeP0.56Si0.44 compound

    International Nuclear Information System (INIS)

    Li Ying-Jie; Haschaolu W; Wurentuya; Song Zhi-Qiang; Ou Zhi-Qiang; Tegus O; Nakai Ikuo

    2015-01-01

    The MnFeP 0.56 Si 0.44 compound is investigated by x-ray diffraction, magnetic measurements, and x-ray absorption fine structure spectroscopy. It crystallizes in Fe 2 P-type structure with the lattice parameters a = b = 5.9823(0) Å and c = 3.4551(1) Å and undergoes a first-order phase transition at the Curie temperature of 255 K. The Fe K edge and Mn K edge x-ray absorption fine structure spectra show that Mn atoms mainly reside at 3g sites, while 3f sites are occupied by Fe atoms. The distances between the absorbing Fe atom and the first and second nearest neighbor Fe atoms in a 3f-layer shift from 2.65 Å and 4.01 Å in the ferromagnetic state to 2.61 Å and 3.96 Å in the paramagnetic phase. On the other hand, the distance between the 3g-layer and 3f-layer changes a little as 2.66 Å–2.73 Å below the Curie temperature and 2.68 Å–2.75 Å above it. (paper)

  17. Resonant X-ray emission spectroscopy in Dy compounds

    International Nuclear Information System (INIS)

    Tanaka, Satoshi; Okada, Kozo; Kotani, Akio.

    1994-01-01

    The excitation spectrum of the L 3 -M 5 X-ray emission of Dy compounds in the pre-edge region of Dy L 3 X-ray absorption near edge structure (L 3 -XANES) is theoretically investigated based upon the coherent second order optical formula with multiplet coupling effects. The spectral broadening of the excitation spectrum is determined by the M 5 core hole lifetime, being free from the L 3 core hole lifetime. The fine pre-edge structure of the L 3 edge due to the 2p→4f quadrupole transition can be seen in the excitation spectrum, while this structure is invisible in the conventional XANES, in agreement with the recent experimental results. We clarify the conditions for the excitation spectrum to be regarded as the absorption spectrum with a smaller width. The resonant X-ray emission spectra for various incident photon energies around the L 3 edge are also calculated. (author)

  18. High energy resolution off-resonant X-ray spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Wojciech, Blachucki [Univ. of Fribourg (Switzerland). Dept. of Physics

    2015-10-16

    This work treats of the high energy resolution off-resonant X-ray spectroscopy (HEROS) method of determining the density of unoccupied electronic states in the vicinity of the absorption edge. HEROS is an alternative to the existing X-ray absorption spectroscopy (XAS) methods and opens the way for new studies not achievable before.

  19. X-ray absorption spectroscopy (EXAFS)

    International Nuclear Information System (INIS)

    Craievich, A.F.

    1983-01-01

    The experimental technics of Extended X-ray Absorption Fine Structure (EXAFS) is presented and several uses of it in atomic, molecular and bio physics are shown. The recent progresses of this technics, both theoretical and experimental, are discussed and the future perspectives on this subject are commented. (L.C.) [pt

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

    Science.gov (United States)

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

    2016-01-12

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

  1. Weak hard X-ray emission from broad absorption line quasars: evidence for intrinsic X-ray weakness

    International Nuclear Information System (INIS)

    Luo, B.; Brandt, W. N.; Scott, A. E.; Alexander, D. M.; Gandhi, P.; Stern, D.; Teng, S. H.; Arévalo, P.; Bauer, F. E.; Boggs, S. E.; Craig, W. W.; Christensen, F. E.; Comastri, A.; Farrah, D.; Hailey, C. J.; Harrison, F. A.; Koss, M.; Ogle, P.; Puccetti, S.; Saez, C.

    2014-01-01

    We report NuSTAR observations of a sample of six X-ray weak broad absorption line (BAL) quasars. These targets, at z = 0.148-1.223, are among the optically brightest and most luminous BAL quasars known at z < 1.3. However, their rest-frame ≈2 keV luminosities are 14 to >330 times weaker than expected for typical quasars. Our results from a pilot NuSTAR study of two low-redshift BAL quasars, a Chandra stacking analysis of a sample of high-redshift BAL quasars, and a NuSTAR spectral analysis of the local BAL quasar Mrk 231 have already suggested the existence of intrinsically X-ray weak BAL quasars, i.e., quasars not emitting X-rays at the level expected from their optical/UV emission. The aim of the current program is to extend the search for such extraordinary objects. Three of the six new targets are weakly detected by NuSTAR with ≲ 45 counts in the 3-24 keV band, and the other three are not detected. The hard X-ray (8-24 keV) weakness observed by NuSTAR requires Compton-thick absorption if these objects have nominal underlying X-ray emission. However, a soft stacked effective photon index (Γ eff ≈ 1.8) for this sample disfavors Compton-thick absorption in general. The uniform hard X-ray weakness observed by NuSTAR for this and the pilot samples selected with <10 keV weakness also suggests that the X-ray weakness is intrinsic in at least some of the targets. We conclude that the NuSTAR observations have likely discovered a significant population (≳ 33%) of intrinsically X-ray weak objects among the BAL quasars with significantly weak <10 keV emission. We suggest that intrinsically X-ray weak quasars might be preferentially observed as BAL quasars.

  2. The silicon neighborhood across the a-Si:H to {mu}c-Si transition by X-ray absorption spectroscopy (XAS)

    Energy Technology Data Exchange (ETDEWEB)

    Tessler, Leandro R.; Wang Qi; Branz, Howard M

    2003-04-22

    We report a synchrotron X-ray absorption spectroscopy study of the average neighborhood of Si near the transition from a-Si:H to {mu}c-Si on wedge-shaped samples prepared by hot-wire CVD in a chamber using a movable shutter. The thickness of the wedge varies from 30 to 160 nm. Nucleation of {mu}c-Si occurs at a critical thickness of approximately 100 nm. X-Ray absorption was measured at the Si K-edge (1.84 keV) by total electron photoemission yield. The absorption oscillations in the EXAFS region are very similar to all along the wedge. Analysis indicates an average tetrahedral first neighbor shell with radial disorder decreasing with crystallization. In the near-edge (XANES) region multiple scattering effects appear at the onset of crystallinity. Unlike single crystal silicon, these effects involve only double scattering within the first neighbor shell, indicating an ill-formed second shell in {mu}c-Si.

  3. Automated and observer based light field indicator edge evaluation in diagnostic X-ray equipment

    International Nuclear Information System (INIS)

    Bottaro, Marcio; Nagy, Balazs Vince; Soares, Fernanda Cristina Salvador; Rosendo, Danilo Cabral

    2017-01-01

    Introduction: To analyze edge detection and optical contrast calculation of light field-indicators used in X-ray via automated- and observer-based methods, and comparison with current standard approaches, which do not give exact definition for light field edge determination. Methods: Automated light sensor array was used to measure the penumbra zone of the edge in the standard X-ray equipment, while trained and naive human observers were asked to mark the light field edge according to their own determination. Different interpretations of the contrast were then calculated and compared. Results: In contrast to automated measurements of edge definition and detection, measurements by human observers showed large inter-observer variation independent of their training with X-ray equipment. Different contrast calculations considering the different edge definitions gave very different contrast values. Conclusion: As the main conclusion, we propose a more exact edge definition of the X-ray light field, corresponding well to the average human observer's edge determination. The new edge definition method with automated systems would reduce human variability in edge determination. Such errors could potentially affect the approval of X-ray equipment, and also increase the radiation dose. The automated measurement based on human observers’ edge definition and the corresponding contrast calculation may lead to a more precise light field calibration, which enables reduced irradiation doses on radiology patients. (author)

  4. Automated and observer based light field indicator edge evaluation in diagnostic X-ray equipment

    Directory of Open Access Journals (Sweden)

    Márcio Bottaro

    Full Text Available Abstract Introduction To analyze edge detection and optical contrast calculation of light field-indicators used in X-ray via automated- and observer-based methods, and comparison with current standard approaches, which do not give exact definition for light field edge determination. Methods Automated light sensor array was used to measure the penumbra zone of the edge in the standard X-ray equipment, while trained and naïve human observers were asked to mark the light field edge according to their own determination. Different interpretations of the contrast were then calculated and compared. Results In contrast to automated measurements of edge definition and detection, measurements by human observers showed large inter-observer variation independent of their training with X-ray equipment. Different contrast calculations considering the different edge definitions gave very different contrast values. Conclusion As the main conclusion, we propose a more exact edge definition of the X-ray light field, corresponding well to the average human observer’s edge determination. The new edge definition method with automated systems would reduce human variability in edge determination. Such errors could potentially affect the approval of X-ray equipment, and also increase the radiation dose. The automated measurement based on human observers’ edge definition and the corresponding contrast calculation may lead to a more precise light field calibration, which enables reduced irradiation doses on radiology patients.

  5. Automated and observer based light field indicator edge evaluation in diagnostic X-ray equipment

    Energy Technology Data Exchange (ETDEWEB)

    Bottaro, Marcio; Nagy, Balazs Vince; Soares, Fernanda Cristina Salvador; Rosendo, Danilo Cabral, E-mail: marcio@iee.usp.br [Universidade de Sao Paulo (USP), SP (Brazil); Optics and Engineering Informatics, Budapest University of Technology and Economics, Budapest (Hungary)

    2017-04-15

    Introduction: To analyze edge detection and optical contrast calculation of light field-indicators used in X-ray via automated- and observer-based methods, and comparison with current standard approaches, which do not give exact definition for light field edge determination. Methods: Automated light sensor array was used to measure the penumbra zone of the edge in the standard X-ray equipment, while trained and naive human observers were asked to mark the light field edge according to their own determination. Different interpretations of the contrast were then calculated and compared. Results: In contrast to automated measurements of edge definition and detection, measurements by human observers showed large inter-observer variation independent of their training with X-ray equipment. Different contrast calculations considering the different edge definitions gave very different contrast values. Conclusion: As the main conclusion, we propose a more exact edge definition of the X-ray light field, corresponding well to the average human observer's edge determination. The new edge definition method with automated systems would reduce human variability in edge determination. Such errors could potentially affect the approval of X-ray equipment, and also increase the radiation dose. The automated measurement based on human observers’ edge definition and the corresponding contrast calculation may lead to a more precise light field calibration, which enables reduced irradiation doses on radiology patients. (author)

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

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

    Science.gov (United States)

    Zhan, Fei; Tao, Ye; Zhao, Haifeng

    2017-07-01

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

  8. First combined total reflection X-ray fluorescence and grazing incidence X-ray absorption spectroscopy characterization of aeolian dust archived in Antarctica and Alpine deep ice cores

    Energy Technology Data Exchange (ETDEWEB)

    Cibin, G. [Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxon OX110DE (United Kingdom); IMONT/EIM, Ente Italiano della Montagna, P.za dei Caprettari 70, 00176 Roma (Italy); Universita' degli Studi di Roma Tre, Dipartimento di Scienze Geologiche, L.go S. Leonardo Murialdo 1, 00146 Roma (Italy)], E-mail: giannantonio.cibin@diamond.ac.uk; Marcelli, A. [INFN - Laboratori Nazionali di Frascati, P.O. Box 13, 00044 Frascati (Roma) (Italy); Maggi, V. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Sala, M. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Universita degli Studi di Milano, Dipartimento di Scienze della Terra ' A. Desio' , Sez. Mineralogia, Via Mangiagalli 34, 20133 Milano (Italy); Marino, F.; Delmonte, B. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Albani, S. [Universita degli Studi di Milano-Bicocca, Dipartimento di Scienze dell' Ambiente e del Territorio, Piazza della Scienza 1, 20126 Milano (Italy); Universita degli Studi di Siena, Dottorato in Scienze Polari, via Laterina 8, 53100 Siena (Italy); Pignotti, S. [IMONT/EIM, Ente Italiano della Montagna, P.za dei Caprettari 70, 00176 Roma (Italy)

    2008-12-15

    Aeolian mineral dust archived in polar and mid latitude ice cores represents a precious proxy for assessing environmental and climatic variations at different timescales. In this respect, the identification of dust mineralogy plays a key role. In this work we performed the first preliminary X-ray absorption spectroscopy (XAS) experiments on mineral dust particles extracted from Antarctic and from Alpine firn cores using grazing incidence geometry at the Fe K-edge. A dedicated high vacuum experimental chamber was set up for normal-incidence and total-reflection X-Ray Fluorescence and Absorption Spectroscopy analyses on minor amounts of mineral materials at the Stanford Synchrotron Radiation Laboratory. Results show that this experimental technique and protocol allows recognizing iron inclusion mineral fraction on insoluble dust in the 1-10 {mu}g range.

  9. First combined total reflection X-ray fluorescence and grazing incidence X-ray absorption spectroscopy characterization of aeolian dust archived in Antarctica and Alpine deep ice cores

    International Nuclear Information System (INIS)

    Cibin, G.; Marcelli, A.; Maggi, V.; Sala, M.; Marino, F.; Delmonte, B.; Albani, S.; Pignotti, S.

    2008-01-01

    Aeolian mineral dust archived in polar and mid latitude ice cores represents a precious proxy for assessing environmental and climatic variations at different timescales. In this respect, the identification of dust mineralogy plays a key role. In this work we performed the first preliminary X-ray absorption spectroscopy (XAS) experiments on mineral dust particles extracted from Antarctic and from Alpine firn cores using grazing incidence geometry at the Fe K-edge. A dedicated high vacuum experimental chamber was set up for normal-incidence and total-reflection X-Ray Fluorescence and Absorption Spectroscopy analyses on minor amounts of mineral materials at the Stanford Synchrotron Radiation Laboratory. Results show that this experimental technique and protocol allows recognizing iron inclusion mineral fraction on insoluble dust in the 1-10 μg range

  10. Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sarmiento-Pérez, Rafael; Botti, Silvana, E-mail: silvana.botti@univ-lyon1.fr [Institut Lumière Matière and ETSF, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex (France); Schnohr, Claudia S., E-mail: c.schnohr@uni-jena.de [Institut für Festkörperphysik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena (Germany); Lauermann, Iver [Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner Platz 1, 14109 Berlin (Germany); Rubio, Angel [Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Física de Materiales, Centro de Física de Materiales CSIC-MPC and DIPC, Universidad del País Vasco UPV/EHU, Avenida de Tolosa 72, E-20018 San Sebastián (Spain); Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin (Germany); Johnson, Benjamin, E-mail: benjamin.johnson@alumni.tu-berlin.de [Fritz Haber Institute, Max Planck Society, Faradayweg 4-6, 14195 Berlin (Germany)

    2014-09-07

    Element-specific unoccupied electronic states of Cu(In, Ga)S{sub 2} were studied as a function of the In/Ga ratio by combining X-ray absorption spectroscopy with density functional theory calculations. The S absorption edge shifts with changing In/Ga ratio as expected from the variation of the band gap. In contrast, the cation edge positions are largely independent of composition despite the changing band gap. This unexpected behavior is well reproduced by our calculations and originates from the dependence of the electronic states on the local atomic environment. The changing band gap arises from a changing spatial average of these localized states with changing alloy composition.

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

    International Nuclear Information System (INIS)

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

    1984-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2007-01-15

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

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

    Science.gov (United States)

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

    2014-01-01

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

  14. On the determination of the energy of antiprotonic X-rays by critical absorption and the theoretical discussion of results

    International Nuclear Information System (INIS)

    Joedicke, B.

    1985-06-01

    This work examines the possibility of measuring the energies of antiprotonic X-rays by critical absorption. Scanning the periodic table many isotopes are found where the energy of an antiprotonic X-ray coincides with a K-absorption-edge of a chemical element. Those candidates where the energy can be measured with high accuracy are discussed here. Also a computer program which calculates transition energies of antiprotonic atoms is examined. Necessary additions are listed and the corrections are shown. In combination with this program the candidates are the basis for a precise determination of the mass of the antiproton. (orig.) [de

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-05-15

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

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

    Science.gov (United States)

    Obashi, Masayoshi; Matsukawa, Tokuo

    1983-03-01

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

  17. Genesis of Co/SiO2 catalysts : XAS study at the cobalt L-III,L- II absorption edges

    NARCIS (Netherlands)

    Bazin, D.; Kovacs, I.; Guczi, L.; Parent, P.; Laffon, C.; De Groot, F.; Ducreux, O.; Lynch, J.

    2000-01-01

    Silica-supported cobalt catalysts have been investigated by soft X-ray absorption techniques. Soft X-ray absorption spectra were collected at the Co LII,III edge during in situ reduction of calcined samples in a stream of hydrogen in the temperature range between 300 and 650°C. Using reference

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-07-01

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

  19. Characterization of Metalloproteins and Biomaterials by X-ray Absorption Spectroscopy and X-ray Diffraction

    DEFF Research Database (Denmark)

    Frankær, Christian Grundahl

    This thesis presents thework on combining complementary X-rays techniques for studying the structures of proteins and other biomaterials, and consists of three different projects: (i) Characterization of protein powders with X-ray powder diffraction (XRPD). (ii) The combination of X-ray...... crystallography and X-ray absorption spectroscopy (XAS) applied to studying different hexameric insulin conformations. (iii) The structures of polymorphs of strontium ranelate and the distribution of strontium in bone tissue. A procedure for fast identification and verification of protein powders using XRPD...... was correction for disordered bulk-solvent, but also correction for background and optimization of unit cell parameters have to be taken into account. A sample holder was designed for collecting powder diffraction data on a standard laboratory X-ray powder diffractometer. The background was reduced by use...

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

    DEFF Research Database (Denmark)

    Yano, Junko; Robblee, John; Pushkar, Yulia

    2007-01-01

    High-valent Mn-oxo species have been suggested to have a catalytically important role in the water splitting reaction which occurs in the Photosystem II membrane protein. In this study, five- and six-coordinate mononuclear Mn(V) compounds were investigated by polarized X-ray absorption spectroscopy...... structure of the metal site was then studied by measuring the polarization dependence of X-ray absorption near-edge spectroscopy (XANES) pre-edge spectra (1s to 3d transition) and comparing with the results of density functional theory (DFT) calculations. The Mn(V)-nitrido compound, in which the manganese......-edge peak. This component was interpreted as a 1s to 3d(xz,yz) transition with 4px,y mixing, due to the displacement of the Mn atom out of the equatorial plane. The XANES results have been correlated to DFT calculations, and the spectra have been simulated using a TD (time-dependent)-DFT approach...

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  2. Field demonstration of a portable, X-ray, K-edge heavy-metal detector

    International Nuclear Information System (INIS)

    Jensen, T.; Aljundi, T.; Whitmore, C.; Zhong, H.; Gray, J.N.

    1997-01-01

    Under the Characterization, Monitoring, and Sensor Technology Crosscutting Program, the authors have designed and built a K-edge heavy metal detector that measures the level of heavy metal contamination inside closed containers in a nondestructive, non-invasive way. The device employs a volumetric technique that takes advantage of the X-ray absorption characteristics of heavy elements, and is most suitable for characterization of contamination inside pipes, processing equipment, closed containers, and soil samples. The K-edge detector is a fast, efficient, and cost-effective in situ characterization tool. More importantly, this device will enhance personnel safety while characterizing radioactive and toxic waste. The prototype K-edge system was operated at the Materials and Chemistry Laboratory User Facility at the Oak Ridge K-25 Site during February 1997. Uranium contaminated pipes and valves from a UF 6 feed facility were inspected using the K-edge technique as well as a baseline nondestructive assay method. Operation of the K-edge detector was demonstrated for uranium contamination ranging from 10 to 6,000 mg/cm 2 and results from the K-edge measurements were found to agree very well with nondestructive assay measurements

  3. 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.

  4. X-ray absorption spectroscopy and neutron diffraction study of the perovskite-type rare-earth cobaltites

    Science.gov (United States)

    Sikolenko, V.; Efimova, E.; Franz, A.; Ritter, C.; Troyanchuk, I. O.; Karpinsky, D.; Zubavichus, Y.; Veligzhanin, A.; Tiutiunnikov, S. I.; Sazonov, A.; Efimov, V.

    2018-05-01

    Correlations between local and long-range structure distortions in the perovskite-type RE1-xSrxCoO3-δ (RE = La, Pr, Nd; x = 0.0 and 0.5) compounds have been studied at room temperature by extended X-ray absorption fine structure (EXAFS) at the Co K-edge and high-resolution neutron powder diffraction (NPD). The use of two complementary experimental techniques allowed us to explore the influence of the type of rare-earth element and strontium substitution on unusual behavior of static and dynamic features of both the Co-O bond lengths.

  5. 1913–2013 – The centennial of X-ray absorption spectroscopy (XAS): Evidences about a question still open

    Energy Technology Data Exchange (ETDEWEB)

    Mottana, Annibale, E-mail: annibale.mottana@uniroma3.it [Università degli Studi Roma Tre, Dipartimento di Scienze, Largo S. Leonardo Murialdo 1, I-00146 Roma (Italy); Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, Via E. Fermi 40, I-00044 Frascati, RM (Italy)

    2014-10-15

    Highlights: • X-ray Absorption Spectroscopy (XAS) cannot be dated exactly as for its birth. • The assumed discoverer, M. de Broglie, was preceded by J. Herweg in the submission. • However, both their spectra were found to be mistaken. • Before the work of W. Stenström and H. Fricke no sure evidence of XAS is published. • The solution is, probably, taking October 1, 1918 as XAS fictitious birthday. - Abstract: In 1913 J. Herweg first (June 30) and M. de Broglie slightly later (November 17) claimed the discovery of a series of spots and lines closely following the main absorption edges of heavy metals, which they interpreted as the proof of the existence of X-ray spectra analogous to light spectra. In the following year they documented their discoveries via photographic plates. However, they were both discredited: Herweg by G.E.M. Jauncey, who showed that his spectra, taken on Pt and W, did not obey Moseley's rule; de Broglie by W.H. Bragg, M. Siegbahn and E. Wagner, who showed that his lines were in fact the fluorescence lines of the Ag and Br constituents of the photographic emulsion. Consequently, W. Stenström's description (sent to publisher on July 2, 1918) of certain photographically recorded and graphically rendered modulations near the M-series edges of heavy metals may possibly be the first published evidence of true X-ray absorption spectra. Indeed, they were interpreted as such by W. Kossel (1920) in his seminal theoretical paper. Otherwise, H. Fricke's table, although printed in 1920, which exhibits the photographic plate of sulphur absorption dated October 1, 1918, and its graphical rendering by a photometric method, is the first unequivocally dated evidence of recorded modulations at a XAS K-edge.

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

    Science.gov (United States)

    Nguyen, Luan; Tao, Franklin Feng

    2018-02-01

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

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

  8. X-ray absorption spectroscopic studies of the blue copper site: Metal and ligand K-edge studies to probe the origin of the EPR hyperfine splitting in plastocyanin

    International Nuclear Information System (INIS)

    Shadle, S.E.; Penner-Hahn, J.E.; Schugar, H.J.; Hedman, B.; Hodgson, K.O.; Solomon, E.I.

    1993-01-01

    X-ray absorption spectra for the oxidized blue copper protein plastocyanin and several Cu(II) model complexes have been measured at both the Cu K-edge and the ligand K-edges (Cl and S) in order to elucidate the source of the small parallel hyperfine splitting in the EPR spectra of blue copper centers. Assignment and analysis of a feature in the Cu K-edge X-ray absorption spectrum at ∼8,987 eV as the Cu 1s → 4p + ligand-to-metal charge-transfer shakedown transition has allowed for quantitation of 4p mixing into the ground-state wave function as reflected in the 1s →3d (+4p) intensity at ∼8,979 eV. The results show that distorted tetrahedral (D 2d )CuCl 4 2- is characterized by z mixing, while plastocyanin has only Cu 4p xy mixing. Thus, the small parallel hyperfine splitting in the EPR spectra of D 2d CuCl 4 2- and of oxidized plastocyanin cannot be explained by 12% 4p z mixing into the 3d x 2 -y 2 orbital as had been previously postulated. Data collected at the Cl K-edge for CuCl 4 2- show that the intensity of the ligand pre-edge feature at ∼2,820 eV reflects the degree of covalency between the metal half-occupied orbital and the ligands. The data show that D 2d CuCl 4 2- is not unusually covalent. The source of the small parallel splitting in the EPR of D 2d CuCl 4 2- is discussed. Experiments at the S K-edge (∼2,470 eV) show that plastocyanin is characterized by a highly covalent Cu-S(cysteine) bond relative to the cupric-thiolate model complex [Cu(tet b)(o-SC 6 H 4 CO 2 )]·H 2 O. The XAS results demonstrate that the small parallel hyperfine splitting in the EPR spectra of blue copper sites reflects the high degree of covalency of the copper-thiolate bond. 34 refs., 12 figs., 3 tabs

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

    International Nuclear Information System (INIS)

    Ericson, Agneta.

    1989-01-01

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

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  11. 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.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  13. An X-ray absorption spectroscopic study of the metal site preference in Al1−xGaxFeO3

    International Nuclear Information System (INIS)

    Walker, James D.S.; Grosvenor, Andrew P.

    2013-01-01

    Magnetoelectric materials have potential for being introduced into next generation technologies, especially memory devices. The AFeO 3 (Pna2 1 ; A=Al, Ga) system has received attention to better understand the origins of magnetoelectric coupling. The magnetoelectric properties this system exhibits depend on the amount of anti-site disorder present, which is affected by the composition and the method of synthesis. In this study, Al 1−x Ga x FeO 3 was synthesized by the ceramic method and studied by X-ray absorption spectroscopy. Al L 2,3 -, Ga K-, and Fe K-edge spectra were collected to examine how the average metal coordination number changes with composition. Examination of XANES spectra from Al 1−x Ga x FeO 3 indicate that with increasing Ga content, Al increasingly occupies octahedral sites while Ga displays a preference for occupying the tetrahedral site. The Fe K-edge spectra indicate that more Fe is present in the tetrahedral site in AlFeO 3 than in GaFeO 3 , implying more anti-site disorder is present in AlFeO 3 . - Graphical abstract: Al 1−x Ga x FeO 3 has been investigated by XANES. Through examination of Al L 2,3 -, Ga K-, and Fe K-edge XANES spectra, it was found that more anti-site disorder of the Fe atoms is present in AlFeO 3 compared to in GaFeO 3 . Highlights: ► Al 1−x Ga x FeO 3 was investigated by X-ray absorption spectroscopy. ► Ga prefers to occupy the tetrahedral site in Al 1−x Ga x FeO 3 . ► Fe prefers to occupy the octahedral sites in Al 1−x Ga x FeO 3 as x increases. ► More anti-site disorder is present in AlFeO 3 compared to in GaFeO 3.

  14. Review of superconducting transition-edge sensors for x-ray and gamma-ray spectroscopy

    International Nuclear Information System (INIS)

    Ullom, Joel N; Bennett, Douglas A

    2015-01-01

    We present a review of emerging x-ray and gamma-ray spectrometers based on arrays of superconducting transition-edge sensors (TESs). Special attention will be given to recent progress in TES applications and in understanding TES physics. (paper)

  15. The exponential edge-gradient effect in x-ray computed tomography

    International Nuclear Information System (INIS)

    Joseph, P.M.

    1981-01-01

    The exponential edge-gradient effect must arise in any X-ray transmission CT scanner whenever long sharp edges of high contrast are encountered. The effect is non-linear and is due to the interaction of the exponential law of X-ray attenuation and the finite width of the scanning beam in the x-y plane. The error induced in the projection values is proved to be always negative. While the most common effect is lucent streaks emerging from single straight edges, it is demonstrated that dense streaks from pairs of edges are possible. It is shown that an exact correction of the error is possible only under very special (and rather unrealistic) circumstances in which an infinite number of samples per beam width are available and all thin rays making up the beam can be considered parallel. As a practical matter, nevertheless, increased sample density is highly desirable in making good approximate corrections; this is demonstrated with simulated scans. Two classes of approximate correction algorithms are described and their effectiveness evaluated on simulated CT phantom scans. One such algorithm is also shown to work well with a real scan of a physical phantom on a machine that provides approximately four samples per beam width. (author)

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

    Science.gov (United States)

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

    2018-05-01

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

  17. Target characterization by PIXE, alpha spectrometry and X-ray absorption

    International Nuclear Information System (INIS)

    Kheswa, N.Y.; Papka, P.; Pineda-Vargas, C.A.; Newman, R.T.

    2011-01-01

    We report on the thickness and homogeneity characterization of thin metallic targets of Zr-96 by means of alpha absorption spectrometry, Particle Induced X-ray Emission (PIXE) and X-ray absorption. The target thicknesses determined by means of the above mentioned methods are critically compared. The thicknesses were determined before and after irradiation with a 70 MeV beam of 14 N ions.

  18. NSLS [National Synchrotron Light Source] X-19A beamline performance for x-ray absorption measurements

    International Nuclear Information System (INIS)

    Yang, C.Y.; Penner-Hahn, J.E.; Stefan, P.M.

    1989-01-01

    Characterization of the X-19A beamline at the National Synchrotron Light Source (NSLS) is described. The beamline is designed for high resolution x-ray absorption spectroscopy over a wide energy range. All of the beamline optical components are compatible with ultrahigh vacuum (UHV) operation. This permits measurements to be made in a window-less mode, thereby facilitating lower energy (<4 KeV) studies. To upgrade the beamline performance, several possible improvements in instrumentation and practice are discussed to increase photon statistics with an optimum energy resolution, while decreasing the harmonic contamination and noise level. A special effort has been made to improve the stability and UHV compatibility of the monochromator system. Initial x-ray absorption results demonstrate the capabilities of this beamline for x-ray absorption studies of low Z elements (e.g. S) in highly dilute systems. The future use of this beamline for carrying out various x-ray absorption experiments is presented. 10 refs., 4 figs

  19. X-ray optics and X-ray microscopes: new challenges

    International Nuclear Information System (INIS)

    Susini, J.

    2004-01-01

    Soon after the discovery of X-rays in 1895 by W. Roentgen, it became rapidly clear that the methods traditionally used in the visible light regime, namely refraction, diffraction and reflection were difficult to apply for X-ray optics. The physical origins of these difficulties are closely linked to the very nature of interaction of X-rays with matter. The small deviation δ of the refractive index of condensed matter from unity makes it difficult to extend refraction-based optics from the optical spectral region to the X-ray region because the refraction angle is proportional to δ. Similarly it is very challenging to extend diffraction-based focusing techniques to X-rays because the diffraction angle scales inversely with wavelength. Finally, the use of reflection-based optics is also limited by the very small critical angle for total reflection. All those fundamental limitations prevented for almost one century, the development of X-ray microscopy whereas electron microscopy became a standard tool. In the past twenty years, interests for X-ray microscopy revived, mainly because of several major advances in X-ray sources and X-ray optics. X-ray microscopy techniques are now emerging as powerful and complementary tools for submicron investigations. Soft X-ray microscopes offer traditionally the possibility to form direct images of thick hydrated biological material in near-native environment, at a spatial resolution well beyond that achievable with visible light microscopy. Natural contrast is available in the soft X-ray region, in the so-called ''water-window'', due to the presence of absorption edges of the major constituents (C,N,O). Recent advances in manufacturing techniques have enlarged the accessible energy range of micro-focussing optics and offer new applications in a broad range of disciplines. X-ray microscopy in the 1 - 30 keV energy range is better suited for fluorescence to map trace elements, tomography for 3D imaging and micro-diffraction. The

  20. Diagnosis of laser ablated carbon particles measured by time-resolved X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Miyashita, Atsumi; Yoda, Osamu; Ohyanagi, T.; Murakami, K.

    1995-01-01

    The time and space resolved properties of laser ablated carbon particles were measured by X-ray absorption spectroscopy using LPX as an X-ray source. The energy density of the irradiation laser on the sample was in the range of 0.5-20J/cm 2 and the time delay was varied between 0 and 120ns. The absorption spectra exhibited several peaks originated from level to level transitions and an intense broad absorption in the energy range of C-K edge. At a delay time of 120ns, the absorption peak from 1s→2p transition of neutral carbon atom (C 0 ), C - , C + and C 2+ ions were observed. The absorption peak from C 0 was stronger as the probing position was closer to the sample surface and decreased rapidly with distance from the sample surface. The absorption peak C 2+ ion was observed only at comparatively distant positions from surface. The maximum speeds of highly charged ions were faster than that of neutral atoms and negative charged ions. The neutral atom and lower charged ions were emitted from the sample even after laser irradiation. The spatial distributions of the laser ablated carbon particles in the localized helium gas environment were measured. In the helium gas environment, the ablation plume was depressed by the helium cloud generated on the top of ablation plume. (author)

  1. X-ray magnetic absorption in Fe-Tb amorphous thin films

    CERN Document Server

    Kim, Chan Wook; Watanabe, Yasuhiro

    1999-01-01

    In order to investigate the magnetic structure of Fe-Tb amorphous thin films, we have performed magnetic circular dichroism (MCD) measurements by using the circularly polarized X-ray at the Fe K- and the Tb L2,3-edges in Fe sub 8 sub 8 Tb sub 1 sub 2 , Fe sub 8 sub 0 Tb sub 2 sub 0 , and Fe sub 6 sub 2 Tb sub 3 sub 8. In all samples, the spin-dependent absorption effects, DELTA mu t, were observed. Also, elementary information was obtained on the spin polarizations of the p- and the d-projected electrons lying in the unoccupied states near the Fermi levels in the samples.

  2. Damage to adenosine-triphosphate induced by monochromatic X rays around the K shell absorption edge of phosphorus

    International Nuclear Information System (INIS)

    Watanabe, Ritsuko; Ishikawa, Mitsuo; Takakura, Kaoru; Kobayashi, Katsumi

    1992-01-01

    Adenosine-triphosphate (ATP) is well known to have an important role in the energy metabolism in biological systems. The purpose of this study is to clarify the radiation effects on ATP specific to inner shell ionization. ATP, in concentrated aqueous solution, was irradiated with monochromatic X rays having energies of the resonance absorption peak of the phosphorus K shell, 2.153 keV, and slightly below and above the peak, 2.145 keV and 2.160 keV, selected from synchrotron radiation. Adenine, Adenosine 5'monophosphate (5'AMP) and Adenosine 5'diphosphate (5'ADP) were obtained as radioproducts by the method of high performance liquid chromatography (HPLC). G values of these products were calculated on the basis of the absorbed energy. When the ATP solution of 0.282 mol/l was irradiated with 2.160 keV X rays which can ionize the K shell of phosphorus, G values of Adenine, 5'AMP and 5'ADP were estimated to be 1.4, 0.40 and 0.46, respectively. These values were respectively 1.3, 2.9 and 3.8 times higher than those obtained upon irradiation with 2.146 keV X rays which cannot ionize the K shell of phosphorus. These energy dependent enhancements may reflect the difference in energy absorption processes, especially the Auger cascade in phosphorus may be suspected to play an important role in these enhancements

  3. Portable X-Ray, K-Edge Heavy Metal Detector

    International Nuclear Information System (INIS)

    Fricke, V.

    1999-01-01

    The X-Ray, K-Edge Heavy Metal Detection System was designed and built by Ames Laboratory and the Center for Nondestructive Evaluation at Iowa State University. The system uses a C-frame inspection head with an X-ray tube mounted on one side of the frame and an imaging unit and a high purity germanium detector on the other side. the inspection head is portable and can be easily positioned around ventilation ducts and pipes up to 36 inches in diameter. Wide angle and narrow beam X-ray shots are used to identify the type of holdup material and the amount of the contaminant. Precise assay data can be obtained within minutes of the interrogation. A profile of the containerized holdup material and a permanent record of the measurement are immediately available

  4. Resonant inelastic x-ray scattering on iso-C₂H₂Cl₂ around the chlorine K-edge: structural and dynamical aspects.

    Science.gov (United States)

    Kawerk, Elie; Carniato, Stéphane; Journel, Loïc; Marchenko, Tatiana; Piancastelli, Maria Novella; Žitnik, Matjaž; Bučar, Klemen; Bohnic, Rok; Kavčič, Matjaž; Céolin, Denis; Khoury, Antonio; Simon, Marc

    2014-10-14

    We report a theoretical and experimental study of the high resolution resonant K(α) X-ray emission lines around the chlorine K-edge in gas phase 1,1-dichloroethylene. With the help of ab initio electronic structure calculations and cross section evaluation, we interpret the lowest lying peak in the X-ray absorption and emission spectra. The behavior of the K(α) emission lines with respect to frequency detuning highlights the existence of femtosecond nuclear dynamics on the dissociative Potential Energy Surface of the first K-shell core-excited state.

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

    International Nuclear Information System (INIS)

    Fleet, Michael E.; Liu, Xi

    2010-01-01

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

  6. Soft X-ray scanning transmission X-ray microscopy (STXM) of actinide particles.

    Science.gov (United States)

    Nilsson, Hans J; Tyliszczak, Tolek; Wilson, Richard E; Werme, Lars; Shuh, David K

    2005-09-01

    A descriptive account is given of our most recent research on the actinide dioxides with the Advanced Light Source Molecular Environmental Science (ALS-MES) Beamline 11.0.2 soft X-ray scanning transmission X-ray microscope (STXM) at the Lawrence Berkeley National Laboratory (LBNL). The ALS-MES STXM permits near-edge X-ray absorption fine structure (NEXAFS) and imaging with 30-nm spatial resolution. The first STXM spectromicroscopy NEXAFS spectra at the actinide 4d5/2 edges of the imaged transuranic particles, NpO2 and PuO2, have been obtained. Radiation damage induced by the STXM was observed in the investigation of a mixed oxidation state particle (Np(V,VI)) and was minimized during collection of the actual spectra at the 4d5/2 edge of the Np(V,VI) solid. A plutonium elemental map was obtained from an irregular PuO2 particle with the dimensions of 650 x 650 nm. The Pu 4d5/2 NEXAFS spectra were collected at several different locations from the PuO2 particle and were identical. A representative oxygen K-edge spectrum from UO2 was collected and resembles the oxygen K-edge from the bulk material. The unique and current performance of the ALS-MES STXM at extremely low energies (ca. 100 eV) that may permit the successful measurement of the actinide 5d edge is documented. Finally, the potential of STXM as a tool for actinide investigations is briefly discussed.

  7. Absorption correction factor in X-ray fluorescent quantitative analysis

    International Nuclear Information System (INIS)

    Pimjun, S.

    1994-01-01

    An experiment on absorption correction factor in X-ray fluorescent quantitative analysis were carried out. Standard samples were prepared from the mixture of Fe 2 O 3 and tapioca flour at various concentration of Fe 2 O 3 ranging from 5% to 25%. Unknown samples were kaolin containing 3.5% to-50% of Fe 2 O 3 Kaolin samples were diluted with tapioca flour in order to reduce the absorption of FeK α and make them easy to prepare. Pressed samples with 0.150 /cm 2 and 2.76 cm in diameter, were used in the experiment. Absorption correction factor is related to total mass absorption coefficient (χ) which varied with sample composition. In known sample, χ can be calculated by conveniently the formula. However in unknown sample, χ can be determined by Emission-Transmission method. It was found that the relationship between corrected FeK α intensity and contents of Fe 2 O 3 in these samples was linear. This result indicate that this correction factor can be used to adjust the accuracy of X-ray intensity. Therefore, this correction factor is essential in quantitative analysis of elements comprising in any sample by X-ray fluorescent technique

  8. Characterization of cryogenic materials by x-ray absorption methods

    International Nuclear Information System (INIS)

    Heald, S.M.; Tranquada, J.M.

    1985-01-01

    X-ray absorption techniques have in recent years been developed into powerful probes of the electronic and structural properties of materials difficult to study by other techniques. In particular, the extended x-ray absorption fine structure (EXAFS) technique can be applied to a variety of cryogenic materials. Three examples are used to demonstrate the power of the technique. The first is the determination of the lattice location of dilute alloying additions such as Ta and Zr in Nb 3 Sn. The Ta additions are shown to reside predominately in Nb lattice sites, while Zr is not uniquely located at either Nb or Sn sites. In addition to structural information, temperature dependent EXAFS studies can be used to determine the rms deviations of atomic bond lengths, providing information about the temperature dependence of interatomic force constants. For Nb 3 Sn deviations are found from simple harmonic behavior at low temperatures which indicate a softening of the Nb-Sn bond strength. The final example is the study of interfacial properties in thin film systems. This is accomplished by making x-ray absorption measurements under conditions of total external reflection of the incident x-rays. As some examples show, this technique has great potential for studying interfacial reactions, a process used in the fabrication of many superconducting materials

  9. Development of X-ray microcalorimeters using transition edge sensors

    International Nuclear Information System (INIS)

    Ukibe, M; Hirayama, F.; Tanaka, K.; Koyanagi, M.; Ohkubo, M.; Kobayashi, N.; Morooka, T.; Chinone, K.

    2000-01-01

    We are developing X-ray microcalorimeters using superconducting transition edge sensors (TESs), which can be operated at relatively high temperatures in a 3 He cryostat, and DC-SQUID current amplifiers to realize an X-ray spectroscopy with a high energy resolution and a high counting rate. The TESs are proximity bilayers of Ti and Au on SiN x membranes with 500-1000 nm thicknesses. The typical TES has a T c value of 0.4 K and a ΔT c value of 2 mK. Two types of DC-SQUID amplifiers were developed; the single stage with 200-series SQUIDs and the double stage with an input SQUID and 50-series SQUIDs. The X-ray detection experiment is in progress. (author)

  10. Delocalization and occupancy effects of 5f orbitals in plutonium intermetallics using L3-edge resonant X-ray emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Booth, C. H.; Medling, S. A.; Jiang, Yu; Bauer, E. D.; Tobash, P. H.; Mitchell, J. N.; Veirs, D. K.; Wall, M. A.; Allen, P. G.; Kas, J. J.; Sokaras, D.; Nordlund, D.; Weng, T. -C.

    2014-06-24

    Although actinide (An) L3 -edge X-ray absorption near-edge structure (XANES) spectroscopy has been very effective in determining An oxidation states in insulating, ionically bonded materials, such as in certain coordination compounds and mineral systems, the technique fails in systems featuring more delocalized 5f orbitals, especially in metals. Recently, actinide L3-edge resonant X-ray emission spec- troscopy (RXES) has been shown to be an effective alternative. This technique is further demonstrated here using a parameterized partial unoccupied density of states method to quantify both occupancy and delocalization of the 5f orbital in ?-Pu, ?-Pu, PuCoGa5 , PuCoIn5 , and PuSb2. These new results, supported by FEFF calculations, highlight the effects of strong correlations on RXES spectra and the technique?s ability to differentiate between f-orbital occupation and delocalization.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-06-15

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

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  13. Study of Cr(VI) adsorption onto magnetite nanoparticles using synchrotron-based X-ray absorption spectroscopy

    Science.gov (United States)

    Chen, Yen-Hua; Liu, Dian-Yu; Lee, Jyh-Fu

    2018-04-01

    In this study, the efficiency of Cr(VI) adsorption onto nano-magnetite was examined by batch experiments, and the Cr(VI) adsorption mechanism was investigated using synchrotron-based X-ray absorption spectroscopy. Magnetite nanoparticles with a mean diameter of 10 nm were synthesized using an inexpensive and simple co-precipitation method. It shows a saturation magnetization of 54.3 emu/g, which can be recovered with an external magnetic field. The adsorption data fitted the Langmuir adsorption isotherm well, implying a monolayer adsorption behavior of Cr(VI) onto nano-magnetite. X-ray absorption spectroscopy results indicate that the adsorption mechanism involves electron transfer between Fe(II) in nano-magnetite (Fe2+OFe3+ 2O3) and Cr(VI) to transform into Cr(III), which may exist as an Fe(III)-Cr(III) mixed solid phase. Moreover, the Cr(III)/Cr(VI) ratio in the final products can be determined by the characteristic pre-edge peak area of Cr(VI) in the Cr K-edge spectrum. These findings suggest that nano-magnetite is effective for Cr(VI) removal from wastewater because it can transform highly poisonous Cr(VI) species into nontoxic Cr(III) compounds, which are highly insoluble and immobile under environmental conditions.

  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. Cone-beam x-ray luminescence computed tomography based on x-ray absorption dosage

    Science.gov (United States)

    Liu, Tianshuai; Rong, Junyan; Gao, Peng; Zhang, Wenli; Liu, Wenlei; Zhang, Yuanke; Lu, Hongbing

    2018-02-01

    With the advances of x-ray excitable nanophosphors, x-ray luminescence computed tomography (XLCT) has become a promising hybrid imaging modality. In particular, a cone-beam XLCT (CB-XLCT) system has demonstrated its potential in in vivo imaging with the advantage of fast imaging speed over other XLCT systems. Currently, the imaging models of most XLCT systems assume that nanophosphors emit light based on the intensity distribution of x-ray within the object, not completely reflecting the nature of the x-ray excitation process. To improve the imaging quality of CB-XLCT, an imaging model that adopts an excitation model of nanophosphors based on x-ray absorption dosage is proposed in this study. To solve the ill-posed inverse problem, a reconstruction algorithm that combines the adaptive Tikhonov regularization method with the imaging model is implemented for CB-XLCT reconstruction. Numerical simulations and phantom experiments indicate that compared with the traditional forward model based on x-ray intensity, the proposed dose-based model could improve the image quality of CB-XLCT significantly in terms of target shape, localization accuracy, and image contrast. In addition, the proposed model behaves better in distinguishing closer targets, demonstrating its advantage in improving spatial resolution.

  16. X-ray absorption spectroscopy on the calcium cofactor to the manganese cluster in photosynthetic oxygen evolution

    Energy Technology Data Exchange (ETDEWEB)

    Cinco, Roehl M. [Univ. of California, Berkeley, CA (United States)

    1999-12-01

    Along with Mn, calcium and chloride ions are necessary cofactors for oxygen evolution in Photosystem II (PS II). To further test and verify whether Ca is close to the Mn cluster, the authors substituted strontium for Ca and probed from the Sr point of view for any nearby Mn. The extended X-ray absorption fine structure (EXAFS) of Sr-reactivated PS II indicates major differences between the intact and NH2OH-treated samples. In intact samples, the Fourier transform of the Sr EXAFS shows a Fourier peak that is missing in inactive samples. This peak II is best simulated by two Mn neighbors at a distance of 3.5 Angstrom, confirming the proximity of Ca (Sr) cofactor to the Mn cluster. In addition, polarized Sr EXAFS on oriented Sr-reactivated samples shows this peak II is dichroic: large magnitude at 10 degrees (angle between the PS II membrane normal and the x-ray electric field vector) and small at 80 degrees. Analysis of the dichroism yields the relative angle between the Sr-Mn vector and membrane normal (23 degrees ± 4 degrees), and the isotropic coordination number for these layered samples. X-ray absorption spectroscopy has also been employed to assess the degree of similarity between the manganese cluster in PS II and a family of synthetic manganese complexes containing the distorted cubane [Mn4O3X] core (X = benzoate, acetate, methoxide, hydroxide, azide, fluoride, chloride or bromide). In addition, Mn4O3Cl complexes containing three or six terminal Cl ligands at three of the Mn were included in this study. The EXAFS method detects the small changes in the core structures as X is varied in this series, and serves to exclude these distorted cubanes of C3v symmetry as a topological model for the Mn catalytic cluster. The sulfur K-edge x-ray absorption near-edge structure (XANES) spectra for the amino acids cysteine, methionine, their corresponding oxidized forms cystine and methionine sulfoxide, and

  17. Discovery of an X-ray Violently Variable Broad Absorption Line Quasar

    Science.gov (United States)

    Ghosh, Kajal K.; Gutierrez, Carlos M.; Punsly, Brian; Chevallier, Loic; Goncalves, Anabela C.

    2006-01-01

    In this letter, we report on a quasar that is violently variable in the X-rays, XVV. It is also a broad absorption line quasar (BALQSO) that exhibits both high ionization and low ionization UV absorption lines (LoBALQSO). It is very luminous in the X-rays (approximately 10(exp 46) ergs s(sup -l) over the entire X-ray band). Surprisingly, this does not over ionize the LoBAL outflow. The X-rays vary by a factor of two within minutes in the quasar rest frame, which is shorter than 1/30 of the light travel time across a scale length equal to the black hole radius. We concluded that the X-rays are produced in a relativistic jet beamed toward earth in which variations in the Doppler enhancement produce the XVV behavior.

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

    International Nuclear Information System (INIS)

    Ozkendir, O.M.

    2009-01-01

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

  19. Sulfur K-edge X-ray absorption spectroscopy and time-dependent density functional theory of arsenic dithiocarbamates.

    Science.gov (United States)

    Donahue, Courtney M; Pacheco, Juan S Lezama; Keith, Jason M; Daly, Scott R

    2014-06-28

    S K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT) calculations were performed on a series of As[S2CNR2]3 complexes, where R2 = Et2, (CH2)5 and Ph2, to determine how dithiocarbamate substituents attached to N affect As[S2CNR2]3 electronic structure. Complimentary [PPh4][S2CNR2] salts were also studied to compare dithiocarbamate bonding in the absence of As. The XAS results indicate that changing the orientation of the alkyl substituents from trans to cis (R2 = Et2vs. (CH2)5) yields subtle variations whereas differences associated with a change from alkyl to aryl are much more pronounced. For example, despite the differences in As 4p mixing, the first features in the S K-edge XAS spectra of [PPh4][S2CNPh2] and As[S2CNPh2]3 were both shifted by 0.3 eV compared to their alkyl-substituted derivatives. DFT calculations revealed that the unique shift observed for [PPh4][S2CNPh2] is due to phenyl-induced splitting of the π* orbitals delocalized over N, C and S. A similar phenomenon accounts for the shift observed for As[S2CNPh2]3, but the presence of two unique S environments (As-S and As···S) prevented reliable analysis of As-S covalency from the XAS data. In the absence of experimental values, DFT calculations revealed a decrease in As-S orbital mixing in As[S2CNPh2]3 that stems from a redistribution of electron density to S atoms participating in weaker As···S interactions. Simulated spectra obtained from TDDFT calculations reproduce the experimental differences in the S K-edge XAS data, which suggests that the theory is accurately modeling the experimental differences in As-S orbital mixing. The results highlight how S K-edge XAS and DFT can be used cooperatively to understand the electronic structure of low symmetry coordination complexes containing S atoms in different chemical environments.

  20. Attenuation studies near K-absorption edges using Compton ...

    Indian Academy of Sciences (India)

    The results are consistent with theoretical values derived from the XCOM package. Keywords. Photon interaction; 241Am; gamma ray attenuation; Compton scattering; absorption edge; rare earth elements. PACS Nos 32.80.-t; 32.90.+a. 1. Introduction. Photon interaction studies at energies around the absorption edge have ...

  1. Quasimonochromatic x-ray source using photoabsorption-edge transition radiation

    International Nuclear Information System (INIS)

    Piestrup, M.A.; Boyers, D.G.; Pincus, C.I.; Harris, J.L.; Maruyama, X.K.; Bergstrom, J.C.; Caplan, H.S.; Silzer, R.M.; Skopik, D.M.

    1991-01-01

    By designing transition radiators to emit x rays at the foil material's K-, L-, or M-shell photoabsorption edge, the x-ray spectrum is narrowed. The source is quasimonochromatic, directional, and intense and uses an electron beam whose energy is considerably lower than that needed for synchrotron sources. Depending upon the selection of foil material, the radiation can be produced wherever there is a photoabsorption edge. In this paper we report the results of the measurement of the x-ray spectrum from a transition radiator composed of 10 foils of 2-μm titanium and exposed to low-current, 90.2-MeV electrons. The measured band of emission was from 3.2 to 5 keV. In addition, a measurment was performed of the total power from a transition radiator composed of 18 foils of 2.0-μm copper exposed to a high-average-current electron beam of 40 μA and at energies of 135, 172, and 200 MeV. The maximum measured power was 4.0 mW. The calculated band of emission was from 4 to 9 keV

  2. Automated and observer based light field indicator edge evaluation in diagnostic X-ray equipment

    OpenAIRE

    Bottaro, Márcio; Nagy, Balázs Vince; Soares, Fernanda Cristina Salvador; Rosendo, Danilo Cabral

    2017-01-01

    Abstract Introduction To analyze edge detection and optical contrast calculation of light field-indicators used in X-ray via automated- and observer-based methods, and comparison with current standard approaches, which do not give exact definition for light field edge determination. Methods Automated light sensor array was used to measure the penumbra zone of the edge in the standard X-ray equipment, while trained and naïve human observers were asked to mark the light field edge according t...

  3. Distortion of absorption-line velocity curves due to x-ray heating in x-ray binaries

    International Nuclear Information System (INIS)

    Milgrom, M.

    1976-01-01

    The effects of X-ray heating on the measured absorption line velocities, in X-ray binaries with low X-rays to optical luminosities ratio are considered. These effects may be appreciable even for such binaries where the effect of X-ray heating on the light-curve is negligible. The effects are studied qualitatively and suggest possible ways to partially eliminate the systematic errors introduced by them. The individual systems Cyg x-1 and SMC x-1 are treated and the results of numerical calculations are presented for them. For Cyg x-1 it is found that the effect is detectable during the X-ray 'high' state in all regions of the spectrum. During the 'low' state it may be important in the red region of the spectrum. The results for the case in which soft X-ray fluxes (E < or approximately .4 keV, suggested by theoretical models) are present are also given. For SMC x-1 a strong effect for Hα, Hβ, Hγ had been found. This effect may be responsible for the observed variable velocity curve. We also find for SMC x-1 that the average X-ray intensity falling on the primary must be considerably smaller than what is derived from the detected flux, or else the effect is too large. (author)

  4. Radiobiological investigations of soft X-rays near carbon, nitrogen, oxygen K-shell edges on Aspergillus oryzae spores

    International Nuclear Information System (INIS)

    Chen, L.; Jiang, S. P.; Wan, L. B.; Ma, X. D.; Li, M. F.

    2008-01-01

    Soft X-rays at carbon, nitrogen, oxygen K-shell edges have special radiobiological effects. Using Aspergillus oryzae spores as sample, the radiation effects of soft X-rays near the K-shell edges of C, N and O elements from synchrotron radiation were investigated. Also the dose depositions of different X-ray energies in spore were discussed. At the same time, the spores were irradiated by gamma rays from 60 Co and relative biological effects were compared with those produced by soft X-rays. The results showed that soft X-rays near K-shell edges of O element had higher ability of radiation damage than that of X-rays near K-shell edges of C and N elements as compared with one another. But they all had higher killing abilities per unit dose than that of gamma rays from 60 Co. The relative biological effects (RBEs), the comparison of dose to gamma rays at 10% survival level, of the three soft X-rays were 1.65, 1.73 and 1.91, respectively. (authors)

  5. Many-body effects in the mesoscopic x-ray edge problem

    International Nuclear Information System (INIS)

    Hentschel, Martina; Roeder, Georg; Ullmo, Denis

    2007-01-01

    Many-body phenomena, a key interest in the investigation of bulk solid state systems, are studied here in the context of the x-ray edge problem for mesoscopic systems. We investigate the many-body effects associated with the sudden perturbation following the x-ray exciton of a core electron into the conduction band. For small systems with dimensions at the nanoscale we find considerable deviations from the well-understood metallic case where Anderson orthogonality catastrophe and the Mahan-Nozieres-DeDominicis response cause characteristic deviations of the photoabsorption cross section from the naive expectation. Whereas the K-edge is typically rounded in metallic systems, we find a slightly peaked K-edge in generic mesoscopic systems with chaotic-coherent electron dynamics. Thus the behavior of the photoabsorption cross section at threshold depends on the system size and is different for the metallic and the mesoscopic case. (author)

  6. Thomson Thick X-Ray Absorption in a Broad Absorption Line Quasar, PG 0946+301.

    Science.gov (United States)

    Mathur; Green; Arav; Brotherton; Crenshaw; deKool; Elvis; Goodrich; Hamann; Hines; Kashyap; Korista; Peterson; Shields; Shlosman; van Breugel W; Voit

    2000-04-20

    We present a deep ASCA observation of a broad absorption line quasar (BALQSO) PG 0946+301. The source was clearly detected in one of the gas imaging spectrometers, but not in any other detector. If BALQSOs have intrinsic X-ray spectra similar to normal radio-quiet quasars, our observations imply that there is Thomson thick X-ray absorption (NH greater, similar1024 cm-2) toward PG 0946+301. This is the largest column density estimated so far toward a BALQSO. The absorber must be at least partially ionized and may be responsible for attenuation in the optical and UV. If the Thomson optical depth toward BALQSOs is close to 1, as inferred here, then spectroscopy in hard X-rays with large telescopes like XMM would be feasible.

  7. Soft x-ray irradiation effects of Li₂O₂, Li₂CO₃ and Li₂O revealed by absorption spectroscopy.

    Directory of Open Access Journals (Sweden)

    Ruimin Qiao

    Full Text Available Li(2O(2, Li(2CO(3, and Li(2O are three critical compounds in lithium-air and lithium-ion energy storage systems. Extensive measurements have been carried out to study the chemical species and their evolutions at difference stages of the device operation. While x-ray spectroscopy has been demonstrated to be one of the most powerful tools for such purpose, no systematic study on the irradiation effects have been reported. Here we carry out extensive time, position, and irradiation dependent Li K-edge soft x-ray absorption spectroscopy on these compounds with so far the best energy resolution. The ultra-high resolution in the current study allows the features in the absorption spectra to be well-resolved. The spectral lineshape thus serves as the fingerprints of these compounds, enabling the tracking of their evolution under x-ray irradiation. We found that both Li(2O(2 and Li(2CO(3 evidently evolve towards Li(2O under the soft x-ray irradiation with Li(2CO(3 exhibiting a surprisingly higher sensitivity to x-rays than Li(2O(2. On the other hand, Li(2O remains the most stable compound despite experiencing substantial irradiation dose. We thus conclude that high resolution soft x-ray spectroscopy could unambiguously fingerprint different chemical species, but special cautions on irradiation effects would be needed in performing the experiments and interpreting the data properly.

  8. X-Ray Spectroscopy of Gold Nanoparticles

    Science.gov (United States)

    Nahar, Sultana N.; Montenegro, M.; Pradhan, A. K.; Pitzer, R.

    2009-06-01

    Inner shell transitions, such as 1s-2p, in heavy elements can absorb or produce hard X-rays, and hence are widely used in nanoparticles. Bio-medical research for cancer treatment has been using heavy element nanoparticles, embeded in malignant tumor, for efficient absorption of irradiated X-rays and leading emission of hard X-rays and energetic electrons to kill the surrounding cells. Ejection of a 1s electron during ionization of the element by absorption of a X-ray photon initiates the Auger cascades of emission of photons and electrons. We have investigated gold nanoparticles for the optimal energy range, below the K-edge (1s) ionization threshold, that corresponds to resonant absorption of X-rays with large attenuation coefficients, orders of magnitude higher over the background as well as to that at K-edge threshold. We applied these attenuation coefficients in Monte Carlo simulation to study the intensities of emission of photons and electrons by Auger cascades. The numerical experiments were carried out in a phantom of water cube with a thin layer, 0.1mm/g, of gold nanoparticles 10 cm inside from the surface using the well-known code Geant4. We will present results on photon and electron emission spectra from passing monochromatic X-ray beams at 67 keV, which is the resonant energy for resonant K_{α} lines, at 82 keV, the K-shell ionization threshold, and at 2 MeV where the resonant effect is non-existent. Our findings show a high peak in the gold nanoparticle absorption curve indicating complete absorption of radiation within the gold layer. The photon and electron emission spectra show resonant features. Acknowledgement: Partially supported by a Large Interdisciplinary Grant award of the Ohio State University and NASA APRA program (SNN). The computational work was carried out on the Cray X1 and Itanium 4 cluster at the Ohio Supercomputer Center, Columbus Ohio. "Resonant X-ray Irradiation of High-Z Nanoparticles For Cancer Theranostics" (refereed

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-07-21

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

  10. Unexpected covalency from actinide 5f orbital interactions (An = Th, U, Np, Pu) determined from chlorine K-edge X-ray absorption spectroscopy and electronic structure theory

    International Nuclear Information System (INIS)

    Clark, D.L.; Batista, E.R.; Boland, K.S.

    2010-01-01

    We have employed Cl K-edge XAS and multiple levels of sophisticated electronic structure calculations on a series of simple octahedral light actinide (Th, U, Np, Pu) chloride salts, AnCl 6 n- in order to assess the relative roles of the valence 5f and 6d orbitals in chemical bonding. Chlorine K-edge X-ray absorption spectroscopy on AnCl 6 n- (An = Th, U, Np, Pu) systems indicates the presence of covalent interactions between both Cl 3p and An 5f and 6d orbitals, with the relative contributions changing across the series. Electronic structure calculations indicate the predominant covalent interactions are expected to occur through An-Cl bonding via t 1u and t 2u interactions with the An 5f orbitals, and through t 2g and e g interactions with An 6d orbitals. For the Cl K-edge data therefore, we expect bound state transitions from Cl 1s → e g (σ), t 2g (π), and t 1u (σ + π) orbitals. Qualitatively, the Cl K-edge data fulfills these expectations

  11. Resonant magnetic scattering of polarized soft x rays

    Energy Technology Data Exchange (ETDEWEB)

    Sacchi, M. [Centre Universitaire Paris-Sud, Orsay (France); Hague, C.F. [Universite Pierre et Marie Curie, Paris (France); Gullikson, E.M.; Underwood, J. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    Magnetic effects on X-ray scattering (Bragg diffraction, specular reflectivity or diffuse scattering) are a well known phenomenon, and they also represent a powerful tool for investigating magnetic materials since it was shown that they are strongly enhanced when the photon energy is tuned across an absorption edge (resonant process). The resonant enhancement of the magnetic scattering has mainly been investigated at high photon energies, in order to match the Bragg law for the typical lattice spacings of crystals. In the soft X-ray range, even larger effects are expected, working for instance at the 2p edges of transition metals of the first row or at the 3d edges of rare earths (300-1500 eV), but the corresponding long wavelengths prevent the use of single crystals. Two approaches have been recently adopted in this energy range: (i) the study of the Bragg diffraction from artificial structures of appropriate 2d spacing; (ii) the analysis of the specular reflectivity, which contains analogous information but has no constraints related to the lattice spacing. Both approaches have their own specific advantages: for instance, working under Bragg conditions provides information about the (magnetic) periodicity in ordered structures, while resonant reflectivity can easily be related to electronic properties and absorption spectra. An important aspect common to all the resonant X-ray scattering techniques is the element selectivity inherent to the fact of working at a specific absorption edge: under these conditions, X-ray scattering becomes in fact a spectroscopy. Results are presented for films of iron and cobalt.

  12. Using Synchrotron-based X-ray Absorption Spectrometry to Identify the Arsenic Chemical Forms in Mine Waste Materials

    International Nuclear Information System (INIS)

    Matanitobua, Vitukawalu P.; Noller, Barry N.; Chiswell, Barry; Ng, Jack C.; Bruce, Scott L.; Huang, Daphne; Riley, Mark; Harris, Hugh H.

    2007-01-01

    X-ray Absorption Near Edge Spectroscopy (XANES) gives arsenic form directly in the solid phase and has lower detection limits than extraction techniques. An important and common application of XANES is to use the shift of the edge position to determine the valence state. XANES speciation analysis is based on fitting linear combinations of known spectra from model compounds to determine the ratios of valence states and/or phases present. As(V)/As(III) ratios were determined for various Australian mine waste samples and dispersed mine waste samples from river/creek sediments in Vatukoula, Fiji

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  14. Applications of 'edge-on' illuminated porous plate detectors for diagnostic X-ray imaging

    CERN Document Server

    Shikhaliev, P M

    2002-01-01

    Scanning X-ray imaging systems for non-invasive diagnostics have several advantages over conventional imaging systems using area detectors. They significantly reduce the detected scatter radiation, cover large areas and potentially provide high spatial resolution. Applications of one-dimensional gaseous detectors and 'edge-on' illuminated silicon strip detectors for scanning imaging systems are currently under intensive investigation. The purpose of this work is to investigate 'edge-on' illuminated Porous Plate (PP) detectors for applications in diagnostic X-ray imaging. MicroChannel Plate (MCP), which is a common type of PP, has previously been investigated as a detector in surface-on illumination mode for medical X-ray imaging. However, its detection efficiency was too low for medical imaging applications. In the present study, the PP are used in the 'edge-on' illumination mode. Furthermore, the structural parameters of different PP types are optimized to improve the detection efficiency in the diagnostic X...

  15. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water

    Science.gov (United States)

    Zhovtobriukh, Iurii; Besley, Nicholas A.; Fransson, Thomas; Nilsson, Anders; Pettersson, Lars G. M.

    2018-04-01

    The connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.

  16. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water.

    Science.gov (United States)

    Zhovtobriukh, Iurii; Besley, Nicholas A; Fransson, Thomas; Nilsson, Anders; Pettersson, Lars G M

    2018-04-14

    The connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b 1 ) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b 1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b 1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b 1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.

  17. Anomalous x-ray scattering

    International Nuclear Information System (INIS)

    Wendin, G.

    1979-01-01

    The availability of tunable synchrotron radiation has made it possible systematically to perform x-ray diffraction studies in regions of anomalous scattering near absorption edges, e.g. in order to derive phase information for crystal structure determination. An overview is given of recent experimental and theoretical work and discuss the properties of the anomalous atomic scattering factor, with emphasis on threshold resonances and damping effects. The results are applied to a discussion of the very strong anomalous dispersion recently observed near the L 3 edge in a cesium complex. Also given is an overview of elements and levels where similar behavior can be expected. Finally, the influence of solid state and chemical effects on the absorption edge structure is discussed. 64 references

  18. X-Ray Absorption Spectra of Amorphous Ices from GW Quasiparticle Calculation

    Science.gov (United States)

    Kong, Lingzhu; Car, Roberto

    2013-03-01

    We use a GW approach[2] to compute the x-ray absorption spectra of model low- and high-density amorphous ice structures(LDA and HDA)[3]. We include the structural effects of quantum zero point motion using colored-noise Langevin molecular dynamics[4]. The calculated spectra differences in the main and post edge region between LDA and HDA agree well with experimental observations. We attribute these differences to the presence of interstitial molecules within the first coordination shell range in HDA. This assignment is further supported by a calculation of the spectrum of ice VIII, a high-pressure structure that maximizes the number of interstitial molecules and, accordingly, shows a much weaker post-edge feature. We further rationalize the spectral similarity between HDA and liquid water, and between LDA and ice Ih in terms of the respective similarities in the H-bond network topology and bond angle distributions. Supported by grants DOE-DE-SC0005180, DOE DE-SC0008626 and NSF-CHE-0956500.

  19. Enhanced electroabsorption in strained-layer InxGa1-xAs-InP quantum wells via absorption edge merging

    International Nuclear Information System (INIS)

    Gomatam, B.N.; Anderson, N.G.

    1990-01-01

    Optoelectronic modulators are useful for optical communications, optical computing and other applications which require the electronic control of guided light. Considerable research has recently been devoted to multiple quantum well (MQW) modulators which use an electroabsorption effect unique to quantum wells: the quantum confined Stark effect (QCSE). Voltage controlled optical modulation can be achieved by Stark-shifting the absorption edge above and below the incident photon energy. This paper reports that, to obtain increased optical on-off ratios at decreased drive voltages, the authors are investigating a novel approach which exploits characteristics of MQWs under biaxial tension. The light hole band edge lies at a higher energy than the heavy hole band edge in these structures, which is opposite the case for unstrained or biaxially compressed structures. Since the absorption edge associated with the heavy holes decreases more rapidly with applied field than that for the light holes, merging of the two edges can be expected at some value of the applied field. This effect here called absorption edge merging (AEM), can be expected to give rise to a significant improvement in modulator design. We have theoretically investigated the AEM effect in In x Ga 1-x As/InP quantum well structures with x x Ga 1-x As quantum wells are under tension in such structures, hence the required light hole up band configuration can be achieved

  20. Weak Hard X-Ray Emission from Two Broad Absorption Line Quasars Observed with NuStar: Compton-Thick Absorption or Intrinsic X-Ray Weakness?

    Science.gov (United States)

    Luo, B.; Brandt, W. N.; Alexander, D. M.; Harrison, F. A.; Stern, D.; Bauer, F. E.; Boggs, S. E.; Christensen, F. E.; Comastri, A.; Craig, W. W..; hide

    2013-01-01

    We present Nuclear Spectroscopic Telescope Array (NuSTAR) hard X-ray observations of two X-ray weak broad absorption line (BAL) quasars, PG 1004+130 (radio loud) and PG 1700+518 (radio quiet). Many BAL quasars appear X-ray weak, probably due to absorption by the shielding gas between the nucleus and the accretion-disk wind. The two targets are among the optically brightest BAL quasars, yet they are known to be significantly X-ray weak at rest-frame 2-10 keV (16-120 times fainter than typical quasars). We would expect to obtain approx. or equal to 400-600 hard X-ray (is greater than or equal to 10 keV) photons with NuSTAR, provided that these photons are not significantly absorbed N(sub H) is less than or equal to 10(exp24) cm(exp-2). However, both BAL quasars are only detected in the softer NuSTAR bands (e.g., 4-20 keV) but not in its harder bands (e.g., 20-30 keV), suggesting that either the shielding gas is highly Compton-thick or the two targets are intrinsically X-ray weak. We constrain the column densities for both to be N(sub H) 7 × 10(exp 24) cm(exp-2) if the weak hard X-ray emission is caused by obscuration from the shielding gas. We discuss a few possibilities for how PG 1004+130 could have Compton-thick shielding gas without strong Fe Ka line emission; dilution from jet-linked X-ray emission is one likely explanation. We also discuss the intrinsic X-ray weakness scenario based on a coronal-quenching model relevant to the shielding gas and disk wind of BAL quasars. Motivated by our NuSTAR results, we perform a Chandra stacking analysis with the Large Bright Quasar Survey BAL quasar sample and place statistical constraints upon the fraction of intrinsically X-ray weak BAL quasars; this fraction is likely 17%-40%.

  1. WEAK HARD X-RAY EMISSION FROM TWO BROAD ABSORPTION LINE QUASARS OBSERVED WITH NuSTAR: COMPTON-THICK ABSORPTION OR INTRINSIC X-RAY WEAKNESS?

    Energy Technology Data Exchange (ETDEWEB)

    Luo, B.; Brandt, W. N. [Department of Astronomy and Astrophysics, 525 Davey Lab, The Pennsylvania State University, University Park, PA 16802 (United States); Alexander, D. M.; Hickox, R. [Department of Physics, Durham University, South Road, Durham DH1 3LE (United Kingdom); Harrison, F. A.; Fuerst, F.; Grefenstette, B. W.; Madsen, K. K. [Cahill Center for Astronomy and Astrophysics, California Institute of Technology, Pasadena, CA 91125 (United States); Stern, D. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109 (United States); Bauer, F. E. [Departamento de Astronomia y Astrofisica, Pontificia Universidad Catolica de Chile, Casilla 306, Santiago 22 (Chile); Boggs, S. E.; Craig, W. W. [Space Sciences Laboratory, University of California, Berkeley, CA 94720 (United States); Christensen, F. E. [DTU Space-National Space Institute, Technical University of Denmark, Elektrovej 327, DK-2800 Lyngby (Denmark); Comastri, A. [INAF-Osservatorio Astronomico di Bologna, Via Ranzani 1, I-40127 Bologna (Italy); Fabian, A. C. [Institute of Astronomy, Madingley Road, Cambridge CB3 0HA (United Kingdom); Farrah, D. [Department of Physics, Virginia Tech, Blacksburg, VA 24061 (United States); Fiore, F. [Osservatorio Astronomico di Roma, via Frascati 33, I-00040 Monteporzio Catone (Italy); Hailey, C. J. [Columbia Astrophysics Laboratory, Columbia University, New York, NY 10027 (United States); Matt, G. [Dipartimento di Matematica e Fisica, Universita degli Studi Roma Tre, via della Vasca Navale 84, I-00146 Roma (Italy); Ogle, P. [IPAC, California Institute of Technology, Mail Code 220-6, Pasadena, CA 91125 (United States); and others

    2013-08-01

    We present Nuclear Spectroscopic Telescope Array (NuSTAR) hard X-ray observations of two X-ray weak broad absorption line (BAL) quasars, PG 1004+130 (radio loud) and PG 1700+518 (radio quiet). Many BAL quasars appear X-ray weak, probably due to absorption by the shielding gas between the nucleus and the accretion-disk wind. The two targets are among the optically brightest BAL quasars, yet they are known to be significantly X-ray weak at rest-frame 2-10 keV (16-120 times fainter than typical quasars). We would expect to obtain Almost-Equal-To 400-600 hard X-ray ({approx}> 10 keV) photons with NuSTAR, provided that these photons are not significantly absorbed (N{sub H} {approx}< 10{sup 24} cm{sup -2}). However, both BAL quasars are only detected in the softer NuSTAR bands (e.g., 4-20 keV) but not in its harder bands (e.g., 20-30 keV), suggesting that either the shielding gas is highly Compton-thick or the two targets are intrinsically X-ray weak. We constrain the column densities for both to be N{sub H} Almost-Equal-To 7 Multiplication-Sign 10{sup 24} cm{sup -2} if the weak hard X-ray emission is caused by obscuration from the shielding gas. We discuss a few possibilities for how PG 1004+130 could have Compton-thick shielding gas without strong Fe K{alpha} line emission; dilution from jet-linked X-ray emission is one likely explanation. We also discuss the intrinsic X-ray weakness scenario based on a coronal-quenching model relevant to the shielding gas and disk wind of BAL quasars. Motivated by our NuSTAR results, we perform a Chandra stacking analysis with the Large Bright Quasar Survey BAL quasar sample and place statistical constraints upon the fraction of intrinsically X-ray weak BAL quasars; this fraction is likely 17%-40%.

  2. HELIUM IN NATAL H II REGIONS: THE ORIGIN OF THE X-RAY ABSORPTION IN GAMMA-RAY BURST AFTERGLOWS

    International Nuclear Information System (INIS)

    Watson, Darach; Andersen, Anja C.; Fynbo, Johan P. U.; Hjorth, Jens; Krühler, Thomas; Laursen, Peter; Leloudas, Giorgos; Malesani, Daniele; Zafar, Tayyaba; Gorosabel, Javier; Jakobsson, Páll

    2013-01-01

    Soft X-ray absorption in excess of Galactic is observed in the afterglows of most gamma-ray bursts (GRBs), but the correct solution to its origin has not been arrived at after more than a decade of work, preventing its use as a powerful diagnostic tool. We resolve this long-standing problem and find that absorption by He in the GRB's host H II region is responsible for most of the absorption. We show that the X-ray absorbing column density (N H X ) is correlated with both the neutral gas column density and with the optical afterglow's dust extinction (A V ). This correlation explains the connection between dark bursts and bursts with high N H X values. From these correlations, we exclude an origin of the X-ray absorption which is not related to the host galaxy, i.e., the intergalactic medium or intervening absorbers are not responsible. We find that the correlation with the dust column has a strong redshift evolution, whereas the correlation with the neutral gas does not. From this, we conclude that the column density of the X-ray absorption is correlated with the total gas column density in the host galaxy rather than the metal column density, in spite of the fact that X-ray absorption is typically dominated by metals. The strong redshift evolution of N H X /A V is thus a reflection of the cosmic metallicity evolution of star-forming galaxies and we find it to be consistent with measurements of the redshift evolution of metallicities for GRB host galaxies. We conclude that the absorption of X-rays in GRB afterglows is caused by He in the H II region hosting the GRB. While dust is destroyed and metals are stripped of all of their electrons by the GRB to great distances, the abundance of He saturates the He-ionizing UV continuum much closer to the GRB, allowing it to remain in the neutral or singly-ionized state. Helium X-ray absorption explains the correlation with total gas, the lack of strong evolution with redshift, as well as the absence of dust, metal or

  3. Optical and mechanical design of the extended x-ray absorption fine structure (EXAFS) beam-line at Indus-II synchrotron source

    International Nuclear Information System (INIS)

    Das, N.C.; Jha, S.N.; Bhattacharyya, D.; Sinha, A.K.; Mishra, V.K.; Verma, Vishnu; Ghosh, A.K.

    2002-11-01

    An extended x-ray absorption fine structure (EXAFS) beam line for x-ray absorption studies using energy dispersive geometry and position sensitive detector is being designed for the INDUS-II Synchrotron source. The beam line would be used for doing x-ray absorption experiments involving measurements of fme structures above the absorption edge of different species of atoms in a material The results of the above experiments would lead to the determination of different important structural parameters of materials viz.. inter-atomic distance. co-ordination number, degree of disorder and radial distribution function etc. The optical design of the beam line has been completed based on the working principle that a single crystal bent in the shape of an ellipse by a crystal bender would act as a dispersing as well as focusing element. The mechanical design of the beam line including the crystal bender has also been completed and discussed here. Calculations have been done to detennine the temperature profile on the different components of the beam line under exposure to synchrotron radiation and proper cooling channels have been designed to bring down the heat load on the components. (author)

  4. Escape probabilities for fluorescent x-rays

    International Nuclear Information System (INIS)

    Dance, D.R.; Day, G.J.

    1985-01-01

    Computation of the energy absorption efficiency of an x-ray photon detector involves consideration of the histories of the secondary particles produced in any initial or secondary interaction which may occur within the detector. In particular, the K or higher shell fluorescent x-rays which may be emitted following a photoelectric interaction can carry away a large fraction of the energy of the incident photon, especially if this energy is just above an absorption edge. The effects of such photons cannot be ignored and a correction term, depending upon the probability that the fluorescent x-rays will escape from the detector, must be applied to the energy absorption efficiency. For detectors such as x-ray intensifying screens, it has been usual to calculate this probability by numerical integration. In this note analytic expressions are derived for the escape probability of fluorescent photons from planar detectors in terms of exponential integral functions. Rational approximations for these functions are readily available and these analytic expressions therefore facilitate the computation of photon absorption efficiencies. A table is presented which should obviate the need for calculating the escape probability for most cases of interest. (author)

  5. Multi-edge X-ray absorption spectroscopy study of road dust samples from a traffic area of Venice using stoichiometric and environmental references

    Science.gov (United States)

    Valotto, Gabrio; Cattaruzza, Elti; Bardelli, Fabrizio

    2017-02-01

    The appropriate selection of representative pure compounds to be used as reference is a crucial step for successful analysis of X-ray absorption near edge spectroscopy (XANES) data, and it is often not a trivial task. This is particularly true when complex environmental matrices are investigated, being their elemental speciation a priori unknown. In this paper, an investigation on the speciation of Cu, Zn, and Sb based on the use of conventional (stoichiometric compounds) and non-conventional (environmental samples or relevant certified materials) references is explored. This method can be useful in when the effectiveness of XANES analysis is limited because of the difficulty in obtaining a set of references sufficiently representative of the investigated samples. Road dust samples collected along the bridge connecting Venice to the mainland were used to show the potentialities and the limits of this approach.

  6. EDGE DETECTION OF THE SCOLIOTIC VERTEBRAE USING X-RAY IMAGES

    Directory of Open Access Journals (Sweden)

    P. MOHANKUMAR

    2016-02-01

    Full Text Available Bones act as a mineral storage reservoir for calcium and phosphorus. Proper well grown bones give a perfect posture to the human body. In other case, if the bone has an improper growth, it might lead to an abnormal posture or an awkward posture. Scoliosis is a condition where the scoliotic vertebrae are wedge shaped and differ with the shape of normal vertebrae. Treatment for scoliosis depends on Cobb angle which can be measured using spine X-rays. Recent development in the medical imaging techniques brought us to a new research area in image processing which includes medical image enhancement, detailed visualization of internal organs & tissues and edge detection. Bone edges are important feature in an X-ray image. The purpose of application of segmentation in medical imaging is to develop a detailed framework on human anatomy, whose primary objective is to outline the anatomical structures. Whereas edge detection is a technique which extracts vital features like corners, lines, angles and curves from an image. In this study, we are going to deal with the edge detection technique on scoliotic vertebrae. The objective of this paper is to compare the performance of edge detectors using filters and operators.

  7. X-Ray Absorption with Transmission X-Ray Microscopes

    NARCIS (Netherlands)

    de Groot, F.M.F.

    2016-01-01

    In this section we focus on the use of transmission X-ray microscopy (TXM) to measure the XAS spectra. In the last decade a range of soft X-ray and hard X-ray TXM microscopes have been developed, allowing the measurement of XAS spectra with 10–100 nm resolution. In the hard X-ray range the TXM

  8. Refraction angle and edge visibility in X-ray diffraction enhanced imaging

    International Nuclear Information System (INIS)

    Chen Yu; Jia Quanjie; Li Gang; Wang Yuzhu; Xue Xianying; Jiang Xiaoming

    2007-01-01

    Diffraction-enhanced X-ray imaging could extract accurately the refraction angles of the sample, which is very important to increase the image contrast of low Z samples. In this paper, the DEI experiments with X-rays of different energies were performed both on wedge-shaped and rounded model samples. Refraction angles of the two samples were all obtained accurately, and the results agreed well with the calculations. Quantitative analyses based on Edge Visibility were performed for the wedge-shaped model sample. The results revealed that the calculated positions for the Best Edge Visibility of the slope with fixed refraction angle were calculable in good agreement with the experimental results. A quantitative research on the Edge Visibility of real tissues sample was carried out and the optimal condition for best contrast of DEI images were discussed. (authors)

  9. First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen

    International Nuclear Information System (INIS)

    Li, Zi; Zhang, Shen; Kang, Wei; Wang, Cong; Zhang, Ping

    2016-01-01

    X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations on warm dense nitrogen along a Hugoniot curve. From the molecular dynamics trajectory, the detailed atomic structures are examined for each thermodynamical condition. The K-shell X-ray absorption spectrum is calculated, and its changes with temperature and pressure along the Hugoniot curve are discussed. The warm dense nitrogen systems may contain isolated nitrogen atoms, N 2 molecules, and nitrogen clusters, which show quite different contributions to the total X-ray spectrum due to their different electron density of states. The changes of X-ray spectrum along the Hugoniot curve are caused by the different nitrogen structures induced by the temperature and the pressure. Some clear signatures on X-ray spectrum for different thermodynamical conditions are pointed out, which may provide useful data for future X-ray experiments.

  10. High energy X-ray phase and dark-field imaging using a random absorption mask.

    Science.gov (United States)

    Wang, Hongchang; Kashyap, Yogesh; Cai, Biao; Sawhney, Kawal

    2016-07-28

    High energy X-ray imaging has unique advantage over conventional X-ray imaging, since it enables higher penetration into materials with significantly reduced radiation damage. However, the absorption contrast in high energy region is considerably low due to the reduced X-ray absorption cross section for most materials. Even though the X-ray phase and dark-field imaging techniques can provide substantially increased contrast and complementary information, fabricating dedicated optics for high energies still remain a challenge. To address this issue, we present an alternative X-ray imaging approach to produce transmission, phase and scattering signals at high X-ray energies by using a random absorption mask. Importantly, in addition to the synchrotron radiation source, this approach has been demonstrated for practical imaging application with a laboratory-based microfocus X-ray source. This new imaging method could be potentially useful for studying thick samples or heavy materials for advanced research in materials science.

  11. X-ray absorption spectroscopy of diluted system by undulator photon source and multi-element solid-state detector

    CERN Document Server

    Tanida, H

    2001-01-01

    In order to measure the extended X-ray absorption fine structure (EXAFS) spectrum of an ultra-diluted system, an optics and detector control system for a synchrotron radiation beamline is developed. The undulator gap width is continuously tuned to obtain the maximum X-ray photon flux during the energy scan for the EXAFS measurement. A piezoelectric translator optimizes the parallelism of the double crystal in a monochromator at each measurement point to compensate for mechanical errors of the monochromator, resulting in a smooth and intense X-ray photon flux during the measurement. For a detection of a weak fluorescence signal from diluted samples, a 19-element solid-state detector and digital signal processor are used. A K-edge EXAFS spectrum of iron in a myoglobin aqueous solution with a concentration of 5.58 parts per million was obtained by this system.

  12. Transmission X-ray microscopy for full-field nano-imaging of biomaterials

    Science.gov (United States)

    ANDREWS, JOY C; MEIRER, FLORIAN; LIU, YIJIN; MESTER, ZOLTAN; PIANETTA, PIERO

    2010-01-01

    Imaging of cellular structure and extended tissue in biological materials requires nanometer resolution and good sample penetration, which can be provided by current full-field transmission X-ray microscopic techniques in the soft and hard X-ray regions. The various capabilities of full-field transmission X-ray microscopy (TXM) include 3D tomography, Zernike phase contrast, quantification of absorption, and chemical identification via X-ray fluorescence and X-ray absorption near edge structure (XANES) imaging. These techniques are discussed and compared in light of results from imaging of biological materials including microorganisms, bone and mineralized tissue and plants, with a focus on hard X-ray TXM at ≤ 40 nm resolution. PMID:20734414

  13. Transmission X-ray microscopy for full-field nano imaging of biomaterials.

    Science.gov (United States)

    Andrews, Joy C; Meirer, Florian; Liu, Yijin; Mester, Zoltan; Pianetta, Piero

    2011-07-01

    Imaging of cellular structure and extended tissue in biological materials requires nanometer resolution and good sample penetration, which can be provided by current full-field transmission X-ray microscopic techniques in the soft and hard X-ray regions. The various capabilities of full-field transmission X-ray microscopy (TXM) include 3D tomography, Zernike phase contrast, quantification of absorption, and chemical identification via X-ray fluorescence and X-ray absorption near edge structure imaging. These techniques are discussed and compared in light of results from the imaging of biological materials including microorganisms, bone and mineralized tissue, and plants, with a focus on hard X-ray TXM at ≤ 40-nm resolution. Copyright © 2010 Wiley-Liss, Inc.

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

    International Nuclear Information System (INIS)

    Festa, Floriane

    2013-01-01

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

  15. Correlated single-crystal electronic absorption spectroscopy and X-ray crystallography at NSLS beamline X26-C

    International Nuclear Information System (INIS)

    Orville, A.M.; Buono, R.; Cowan, M.; Heroux, A.; Shea-McCarthy, G.; Schneider, D.K.; Skinner, J.M.; Skinner, M.J.; Stoner-Ma, D.; Sweet, R.M.

    2011-01-01

    The research philosophy and new capabilities installed at NSLS beamline X26-C to support electronic absorption and Raman spectroscopies coupled with X-ray diffraction are reviewed. This beamline is dedicated full time to multidisciplinary studies with goals that include revealing the relationship between the electronic and atomic structures in macromolecules. The beamline instrumentation has been fully integrated such that optical absorption spectra and X-ray diffraction images are interlaced. Therefore, optical changes induced by X-ray exposure can be correlated with X-ray diffraction data collection. The installation of Raman spectroscopy into the beamline is also briefly reviewed. Data are now routinely generated almost simultaneously from three complementary types of experiments from the same sample. The beamline is available now to the NSLS general user population.

  16. Finite temperature effects on the X-ray absorption spectra of energy related materials

    Science.gov (United States)

    Pascal, Tod; Prendergast, David

    2014-03-01

    We elucidate the role of room-temperature-induced instantaneous structural distortions in the Li K-edge X-ray absorption spectra (XAS) of crystalline LiF, Li2SO4, Li2O, Li3N and Li2CO3 using high resolution X-ray Raman spectroscopy (XRS) measurements and first-principles density functional theory calculations within the eXcited electron and Core Hole (XCH) approach. Based on thermodynamic sampling via ab-initio molecular dynamics (MD) simulations, we find calculated XAS in much better agreement with experiment than those computed using the rigid crystal structure alone. We show that local instantaneous distortion of the atomic lattice perturbs the symmetry of the Li 1 s core-excited-state electronic structure, broadening spectral line-shapes and, in some cases, producing additional spectral features. This work was conducted within the Batteries for Advanced Transportation Technologies (BATT) Program, supported by the U.S. Department of Energy Vehicle Technologies Program under Contract No. DE-AC02-05CH11231.

  17. X-ray Absorption and Diffraction Studies of the Mixed-phase State of (CrxV1-x)2O3

    Energy Technology Data Exchange (ETDEWEB)

    D Pease; A Frenkel; V Krayzman; T Huang; P Shanthakumar; J Budnick; P Metcalf; F Chudnovsky; E Stern

    2011-12-31

    X-ray diffraction and vanadium x-ray absorption near-edge structure (XANES) data have been obtained for (V{sub 1-x}Cr{sub x}){sub 2}O{sub 3} samples containing several concentrations of Cr, crossing the metal-insulator transition boundary. For single-phase single-crystal samples our theoretical results are generally in good qualitative agreement with our experimental single-crystal XANES, for both crystal orientations relative to the incident-beam electric vector. However, an anomalous peak occurs for both orientations in the K pre-edge of the single-crystal sample containing 1.2% Cr, a paramagnetic insulator sample that is in the concentration regime corresponding to the room-temperature two-phase (coexistence) region of the phase diagram. Upon increasing the temperature of the 0.4% Cr powdered material to 400 K so that one enters the two-phase region of the phase diagram, a similar peak appears and then diminishes at 600 K. These results, as well as experiments done by others involving room-temperature and low-temperature XANES of a 1.1% Cr sample, suggest that this feature in the V pre-edge structure is associated with the appearance under some circumstances of a small amount of highly distorted VO{sub 6} octahedra in the interface region between coexisting metal and insulating phases. Finally, we find that, for the two-phase regime, the concentration ratio of the metal-to-insulating phase varies between different regions from a sample batch of uniform composition made by the skull melting method.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  19. Cellulose/inorganic-composite fibers for producing textile fabrics of high X-ray absorption properties

    Energy Technology Data Exchange (ETDEWEB)

    Günther, Karoline; Giebing, Christina; Askani, Antonia [FTB, Hochschule Niederrhein – University of Applied Science, Faculty of Textile and Clothing Technology, Webschulstr. 31, 41065 Mönchengladbach (Germany); Leisegang, Tilmann [Saxray GmbH, Maria-Reiche-Str. 1, 01109 Dresden (Germany); Krieg, Marcus [TITK, Thüringisches Institut für Textil- und Kunststoff-Forschung e.V., Breitscheidstraße 97, 07407 Rudolstadt (Germany); Kyosev, Yordan; Weide, Thomas [FTB, Hochschule Niederrhein – University of Applied Science, Faculty of Textile and Clothing Technology, Webschulstr. 31, 41065 Mönchengladbach (Germany); Mahltig, Boris, E-mail: Boris.Mahltig@hs-niederrhein.de [FTB, Hochschule Niederrhein – University of Applied Science, Faculty of Textile and Clothing Technology, Webschulstr. 31, 41065 Mönchengladbach (Germany)

    2015-11-01

    Common textile materials as cotton or polyester do not possess reliable X-ray absorption properties. This is due to their morphology and chemical composition in particular. Common fibers are built up from organic polymers containing mainly the elements carbon, hydrogen, oxygen and nitrogen. These “light” elements only have low X-ray absorption coefficients. In contrast, inorganic materials composed of “heavy” elements with high atomic numbers, e.g. barium or bismuth, exhibit X-ray absorption coefficients higher by up to two orders of magnitude. To obtain a flexible yarn with high X-ray absorption properties both these materials, the organic polymer and the inorganic X-ray absorber, are combined to an inorganic/organic composite fiber material. Hence, as the organic component cellulose from modified Lyocell-process is used as carrier fiber and blended with inorganic absorber particles of low toxicity and high absorption coefficients, as bariumsulphate, bariumtitanate or bismuthoxide. A content of inorganic absorber particles equally distributed in the whole fiber of up to 20% is achieved. The composite fibers are produced as staple or filament fibers and processed to multifilament or staple fiber yarns. The staple fiber yarns are rotor-spinned to increase the comfort of the subsequent textile material. Several woven fabrics, considering multilayer structure and different warp/weft density, are developed. The energy dependent X-ray shielding properties are determined in dependence on the different yarn compositions, yarn types and structural parameters of the woven fabrics. As a result, a production process of textile materials with comfortable and dedicated X-ray absorption properties is established. It offers a promising opportunity for manufacturing of specialized textiles, working clothes or uniforms applicable for medicine, air craft and security personal, mining as well as for innovative composite materials. - Highlights: • Preparation of cellulosic

  20. Cellulose/inorganic-composite fibers for producing textile fabrics of high X-ray absorption properties

    International Nuclear Information System (INIS)

    Günther, Karoline; Giebing, Christina; Askani, Antonia; Leisegang, Tilmann; Krieg, Marcus; Kyosev, Yordan; Weide, Thomas; Mahltig, Boris

    2015-01-01

    Common textile materials as cotton or polyester do not possess reliable X-ray absorption properties. This is due to their morphology and chemical composition in particular. Common fibers are built up from organic polymers containing mainly the elements carbon, hydrogen, oxygen and nitrogen. These “light” elements only have low X-ray absorption coefficients. In contrast, inorganic materials composed of “heavy” elements with high atomic numbers, e.g. barium or bismuth, exhibit X-ray absorption coefficients higher by up to two orders of magnitude. To obtain a flexible yarn with high X-ray absorption properties both these materials, the organic polymer and the inorganic X-ray absorber, are combined to an inorganic/organic composite fiber material. Hence, as the organic component cellulose from modified Lyocell-process is used as carrier fiber and blended with inorganic absorber particles of low toxicity and high absorption coefficients, as bariumsulphate, bariumtitanate or bismuthoxide. A content of inorganic absorber particles equally distributed in the whole fiber of up to 20% is achieved. The composite fibers are produced as staple or filament fibers and processed to multifilament or staple fiber yarns. The staple fiber yarns are rotor-spinned to increase the comfort of the subsequent textile material. Several woven fabrics, considering multilayer structure and different warp/weft density, are developed. The energy dependent X-ray shielding properties are determined in dependence on the different yarn compositions, yarn types and structural parameters of the woven fabrics. As a result, a production process of textile materials with comfortable and dedicated X-ray absorption properties is established. It offers a promising opportunity for manufacturing of specialized textiles, working clothes or uniforms applicable for medicine, air craft and security personal, mining as well as for innovative composite materials. - Highlights: • Preparation of cellulosic

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  2. Handbook of X-Ray Data

    CERN Document Server

    Zschornack, Günter

    2007-01-01

    This sourcebook is intended as an X-ray data reference for scientists and engineers working in the field of energy or wavelength dispersive X-ray spectrometry and related fields of basic and applied research, technology, or process and quality controlling. In a concise and informative manner, the most important data connected with the emission of characteristic X-ray lines are tabulated for all elements up to Z = 95 (Americium). This includes X-ray energies, emission rates and widths as well as level characteristics such as binding energies, fluorescence yields, level widths and absorption edges. The tabulated data are characterized and, in most cases, evaluated. Furthermore, all important processes and phenomena connected with the production, emission and detection of characteristic X-rays are discussed. This reference book addresses all researchers and practitioners working with X-ray radiation and fills a gap in the available literature.

  3. Study of apical oxygen atoms in a spin-ladder cuprate compound by X-ray absorption spectroscopy near the Cu K edge

    Energy Technology Data Exchange (ETDEWEB)

    Hatterer, C.J.; Eustache, B.; Collin, L.; Beuran, C.F.; Partiot, C.; Germain, P.; Xu, X.Z.; Lagues, M. [CNRS, Paris (France). Surfaces et Supraconducteurs; Michalowicz, A. [Laboratoire de Physique des Milieux Desordonnes, Universite Paris XII Val-de-Marne, 61 avenue du general de Gaulle, 94010, Creteil Cedex (France)]|[LURE, Universite Paris Sud, 91405, Orsay Cedex (France); Moscovici, J. [Laboratoire de Physique des Milieux Desordonnes, Universite Paris XII Val-de-Marne, 61 avenue du general de Gaulle, 94010, Creteil Cedex (France); Deville Cavellin, C. [CNRS, Paris (France). Surfaces et Supraconducteurs]|[Laboratoire d`Electronique, Universite Paris XII Val-de-Marne, 61 av. du general de Gaulle, 94010, Creteil Cedex (France); Traverse, A. [LURE, Universite Paris Sud, 91405, Orsay Cedex (France)

    1997-04-01

    The structure of high-T{sub c} superconducting cuprate compounds is based on CuO{sub 2} planes alternating with blocks that behave as charge reservoirs. The apical oxygen atoms which belong to these reservoirs are suspected to play a role in the mechanism of superconductivity. It thus seems necessary to measure the amount of apical oxygen atoms in various compounds, as a function of the superconducting properties. Polarisation dependent X-ray absorption spectroscopy (XAS) measurements were performed near the Cu K-edge on three types of phases. We collected information about the neighbourhood of the copper atom in the cuprate planes and in the direction perpendicular to these planes. Two of these phases have well known structures: Bi2212 in which copper atoms are on a pyramidal site and infinite layer phase, a square planar cuprate without apical oxygen. We used the obtained results as reference data to study a new copper-rich phase related to the spin-ladder series. (orig.)

  4. Ultrafast absorption of intense x rays by nitrogen molecules

    Energy Technology Data Exchange (ETDEWEB)

    Buth, Christian [Max-Planck-Institut fuer Kernphysik, Saupfercheckweg 1, 69117 Heidelberg (Germany); PULSE Institute for Ultrafast Energy Science, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Argonne National Laboratory, Argonne, Illinois 60439 (United States); Liu Jicai [Max-Planck-Institut fuer Kernphysik, Saupfercheckweg 1, 69117 Heidelberg (Germany); Department of Mathematics and Physics, North China Electric Power University, 102206 Beijing (China); Chen, Mau Hsiung [Physics Division, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Cryan, James P. [PULSE Institute for Ultrafast Energy Science, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Physics, Stanford University, Stanford, California 94305 (United States); Fang Li; Hoener, Matthias; Berrah, Nora [Department of Physics, Western Michigan University, Kalamazoo, Michigan 49008 (United States); Glownia, James M. [PULSE Institute for Ultrafast Energy Science, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Department of Applied Physics, Stanford University, Stanford, California 94305 (United States); Coffee, Ryan N. [PULSE Institute for Ultrafast Energy Science, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

    2012-06-07

    We devise a theoretical description for the response of nitrogen molecules (N{sub 2}) to ultrashort and intense x rays from the free electron laser Linac Coherent Light Source (LCLS). We set out from a rate-equation description for the x-ray absorption by a nitrogen atom. The equations are formulated using all one-x-ray-photon absorption cross sections and the Auger and radiative decay widths of multiply-ionized nitrogen atoms. Cross sections are obtained with a one-electron theory and decay widths are determined from ab initio computations using the Dirac-Hartree-Slater (DHS) method. We also calculate all binding and transition energies of nitrogen atoms in all charge states with the DHS method as the difference of two self-consistent field (SCF) calculations ({Delta}SCF method). To describe the interaction with N{sub 2}, a detailed investigation of intense x-ray-induced ionization and molecular fragmentation are carried out. As a figure of merit, we calculate ion yields and the average charge state measured in recent experiments at the LCLS. We use a series of phenomenological models of increasing sophistication to unravel the mechanisms of the interaction of x rays with N{sub 2}: a single atom, a symmetric-sharing model, and a fragmentation-matrix model are developed. The role of the formation and decay of single and double core holes, the metastable states of N{sub 2}{sup 2+}, and molecular fragmentation are explained.

  5. Site- and phase-selective x-ray absorption spectroscopy based on phase-retrieval calculation

    International Nuclear Information System (INIS)

    Kawaguchi, Tomoya; Fukuda, Katsutoshi; Matsubara, Eiichiro

    2017-01-01

    Understanding the chemical state of a particular element with multiple crystallographic sites and/or phases is essential to unlocking the origin of material properties. To this end, resonant x-ray diffraction spectroscopy (RXDS) achieved through a combination of x-ray diffraction (XRD) and x-ray absorption spectroscopy (XAS) techniques can allow for the measurement of diffraction anomalous fine structure (DAFS). This is expected to provide a peerless tool for electronic/local structural analyses of materials with complicated structures thanks to its capability to extract spectroscopic information about a given element at each crystallographic site and/or phase. At present, one of the major challenges for the practical application of RXDS is the rigorous determination of resonant terms from observed DAFS, as this requires somehow determining the phase change in the elastic scattering around the absorption edge from the scattering intensity. This is widely known in the field of XRD as the phase problem. The present review describes the basics of this problem, including the relevant background and theory for DAFS and a guide to a newly-developed phase-retrieval method based on the logarithmic dispersion relation that makes it possible to analyze DAFS without suffering from the intrinsic ambiguities of conventional iterative-fitting. Several matters relating to data collection and correction of RXDS are also covered, with a final emphasis on the great potential of powder-sample-based RXDS (P-RXDS) to be used in various applications relevant to practical materials, including antisite-defect-type electrode materials for lithium-ion batteries. (topical review)

  6. X-ray optical analyses with X-Ray Absorption Package (XRAP)

    International Nuclear Information System (INIS)

    Wang, Zhibi; Kuzay, T.M.; Dejus, R.; Grace, T.

    1994-01-01

    This paper presents an X-Ray Absorption Package (XRAP) and the theoretical background for this program. XRAP is a computer code developed for analysis of optical elements in synchrotron radiation facilities. Two main issues are to be addressed: (1) generating BM (bending magnet) and ID (insertion device) spectrum and calculating their absorption in media, especially in such structural forms as variable thickness windows/filters and crystals; and (2) providing a finite difference engine for fast but sophisticated thermal and stress analyses for optical elements, such as windows and filters. Radiation cooling, temperature-dependent material properties (such as thermal conductivity and thermal expansion coefficient) etc. are taken into account in the analyses. For very complex geometry, an interface is provided directly to finite element codes such as ANSYS. Some of the present features built into XRAP include: (1) generation of BM and ID spectra; (2) photon absorption analysis of optical elements including filters, windows and mirrors, etc.; (3) heat transfer and thermal stress analyses of windows and filters and their buckling check; (4) user-friendly graphical-interface that is based on the state-of-the-art technology of GUI and X-window systems, which can be easily ported to other computer platforms; (5) postscript file output of either black/white or colored graphics for total/absorbed power, temperature, stress, spectra, etc

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

    International Nuclear Information System (INIS)

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

    1978-01-01

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

  8. Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra.

    Science.gov (United States)

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2016-02-15

    The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems. © 2015 Wiley Periodicals, Inc.

  9. Influence of interstitial solutions (H, N) on cerium electronic state in Ce-Fe intermetallic compounds: X-ray Absorption Spectroscopy (XAS) study

    International Nuclear Information System (INIS)

    Chaboy, J.; Marcelli, A.; Bozukov, L.

    1995-03-01

    It is presented an x-ray absorption spectroscopy (XAS) investigation performed at the L-edges of the rare-earth and at the K-edge of iron in the R-Fe intermetallic compounds (La, Ce) 2 Fe 14 BH χ and Ce 2 Fe 17 (H,N) χ , to elucidate the role of the interstitial doping into the electronic and magnetic properties of these systems. Comparison with x-ray circular magnetic dichroism (XCMD) experiments has been carried out to clarify the localization of 4f magnetic moment at the Ce sites upon hydriding. Both XAS and XCMD results evidence the interplay between the structural and magnetic changes, that are associated to the modification of the hybridization between the Fe(3d) and Ce(5d) bands

  10. Resonant inelastic x-ray scattering on iso-C2H2Cl2 around the chlorine K-edge: Structural and dynamical aspects

    International Nuclear Information System (INIS)

    Kawerk, Elie; Carniato, Stéphane; Journel, Loïc; Marchenko, Tatiana; Simon, Marc; Piancastelli, Maria Novella; Žitnik, Matjaž; Bučar, Klemen; Bohnic, Rok

    2014-01-01

    We report a theoretical and experimental study of the high resolution resonant K α X-ray emission lines around the chlorine K-edge in gas phase 1,1-dichloroethylene. With the help of ab initio electronic structure calculations and cross section evaluation, we interpret the lowest lying peak in the X-ray absorption and emission spectra. The behavior of the K α emission lines with respect to frequency detuning highlights the existence of femtosecond nuclear dynamics on the dissociative Potential Energy Surface of the first K-shell core-excited state

  11. Resonant inelastic x-ray scattering on iso-C2H2Cl2 around the chlorine K-edge: Structural and dynamical aspects

    Science.gov (United States)

    Kawerk, Elie; Carniato, Stéphane; Journel, Loïc; Marchenko, Tatiana; Piancastelli, Maria Novella; Žitnik, Matjaž; Bučar, Klemen; Bohnic, Rok; Kavčič, Matjaž; Céolin, Denis; Khoury, Antonio; Simon, Marc

    2014-10-01

    We report a theoretical and experimental study of the high resolution resonant Kα X-ray emission lines around the chlorine K-edge in gas phase 1,1-dichloroethylene. With the help of ab initio electronic structure calculations and cross section evaluation, we interpret the lowest lying peak in the X-ray absorption and emission spectra. The behavior of the Kα emission lines with respect to frequency detuning highlights the existence of femtosecond nuclear dynamics on the dissociative Potential Energy Surface of the first K-shell core-excited state.

  12. X-ray Absorption Spectroscopy Unveils the Formation of Gold Nanoparticles in Corn X-ray Absorption Spectroscopy Unveils the Formation of Gold Nanoparticles in Corn

    Directory of Open Access Journals (Sweden)

    Gustavo Cruz-Jiménez

    2012-02-01

    Full Text Available En este estudio se determinó, mediante espectroscopía de absorción de rayos-X, la posible biotransformación de oro en maíz (variedad Golden que se germinó y creció en KAuCl4. Adicionalmente se investigó el efecto de la tiourea y el tiocianato de amonio en la absorción de oro por la planta de maíz. Los resultados indicaron que concentraciones menores a 160 mg Au/L, no afectaron la germinación o el crecimiento de las plántulas. Tanto la tiourea como el tiocianato de amonio incrementaron 6 veces el contenido de oro en las raíces, mientras que la tiourea provocó un incremento de 10 veces la concentración de oro en tallos con respecto a los tratamientos sin este compuesto. El 91% del oro en el maíz se encontró como Au(0 y el resto como Au(III. Los análisis de estructura fi na revelaron que el oro se encontraba con un número de coordinación de 9,5 aproximadamente a 2,86 Å, indicando una esfera de coordinación incompleta, lo cual implica la presencia de una nano-fase. Usando la ecuación de Borowski se determinó que las nanopartículas tenían un tamaño promedio de 10,36 nm.In this study, X-ray absorption spectroscopy was used to determine the possible gold biotransformation by Zea mays (corn var. Golden, germinated and grown in a medium spikedwith KAuCl4. In addition, the gold uptake capacity of corn assisted by thiourea and ammoniumthiocyanate was investigated. Results showed that up to 160 mg/L, gold did no treduce corn seed germination or plant growth. Both thiourea and ammonium thiocyanateresulted in a 6-fold increase of gold concentration in roots and thiourea promoted a 10-fold increase of gold concentration in shoots. X-ray absorption near edge structure studies demonstrated that approximately 91% of the gold present in plant samples was Au(0. Theremaining 9% was present as Au(III. In addition, extended X-ray absorption fi ne structureresults showed that in corn roots, the gold coordination number was around 9

  13. X-ray absorption study of silicon carbide thin film deposited by pulsed laser deposition

    International Nuclear Information System (INIS)

    Monaco, G.; Suman, M.; Garoli, D.; Pelizzo, M.G.; Nicolosi, P.

    2011-01-01

    Silicon carbide (SiC) is an important material for several applications ranging from electronics to Extreme UltraViolet (EUV) space optics. Crystalline cubic SiC (3C-SiC) has a wide band gap (near 2.4 eV) and it is a promising material to be used in high frequency and high energetic electronic devices. We have deposited, by means of pulsed laser deposition (PLD), different SiC films on sapphire and silicon substrates both at mild (650 o C) and at room temperature. The resulted films have different structures such as: highly oriented polycrystalline, polycrystalline and amorphous which have been studied by means of X-ray absorption spectroscopy (XAS) near the Si L 2,3 edge and the C K edge using PES (photoemission spectroscopy) for the analysis of the valence bands structure and film composition. The samples obtained by PLD have shown different spectra among the grown films, some of them showing typical 3C-SiC absorption structure, but also the presence of some Si-Si and graphitic bonds.

  14. Covalency in lanthanides. An X-ray absorption spectroscopy and density functional theory study of LnCl6(x-) (x = 3, 2).

    Science.gov (United States)

    Löble, Matthias W; Keith, Jason M; Altman, Alison B; Stieber, S Chantal E; Batista, Enrique R; Boland, Kevin S; Conradson, Steven D; Clark, David L; Lezama Pacheco, Juan; Kozimor, Stosh A; Martin, Richard L; Minasian, Stefan G; Olson, Angela C; Scott, Brian L; Shuh, David K; Tyliszczak, Tolek; Wilkerson, Marianne P; Zehnder, Ralph A

    2015-02-25

    Covalency in Ln-Cl bonds of Oh-LnCl6(x-) (x = 3 for Ln = Ce(III), Nd(III), Sm(III), Eu(III), Gd(III); x = 2 for Ln = Ce(IV)) anions has been investigated, primarily using Cl K-edge X-ray absorption spectroscopy (XAS) and time-dependent density functional theory (TDDFT); however, Ce L3,2-edge and M5,4-edge XAS were also used to characterize CeCl6(x-) (x = 2, 3). The M5,4-edge XAS spectra were modeled using configuration interaction calculations. The results were evaluated as a function of (1) the lanthanide (Ln) metal identity, which was varied across the series from Ce to Gd, and (2) the Ln oxidation state (when practical, i.e., formally Ce(III) and Ce(IV)). Pronounced mixing between the Cl 3p- and Ln 5d-orbitals (t2g* and eg*) was observed. Experimental results indicated that Ln 5d-orbital mixing decreased when moving across the lanthanide series. In contrast, oxidizing Ce(III) to Ce(IV) had little effect on Cl 3p and Ce 5d-orbital mixing. For LnCl6(3-) (formally Ln(III)), the 4f-orbitals participated only marginally in covalent bonding, which was consistent with historical descriptions. Surprisingly, there was a marked increase in Cl 3p- and Ce(IV) 4f-orbital mixing (t1u* + t2u*) in CeCl6(2-). This unexpected 4f- and 5d-orbital participation in covalent bonding is presented in the context of recent studies on both tetravalent transition metal and actinide hexahalides, MCl6(2-) (M = Ti, Zr, Hf, U).

  15. TiO2 Nanoparticles as a Soft X-ray Molecular Probe

    Energy Technology Data Exchange (ETDEWEB)

    Larabell, Carolyn; Ashcroft, Jared M.; Gu, Weiwei; Zhang, Tierui; Hughes, Steven M.; Hartman, Keith B.; Hofmann, Cristina; Kanaras, Antonios G.; Kilcoyne, David A.; Le Gros, Mark; Yin, Yadong; Alivisatos, A. Paul; Larabell, Carolyn A.

    2007-06-30

    With the emergence of soft x-ray techniques for imaging cells, there is a pressing need to develop protein localization probes that can be unambiguously identified within the region of x-ray spectrum used for imaging. TiO2 nanocrystal colloids, which have a strong absorption cross-section within the "water-window" region of x-rays, areideally suited as soft x-ray microscopy probes. To demonstrate their efficacy, TiO2-streptavidin nanoconjugates were prepared and subsequently labeled microtubules polymerized from biotinylated tubulin. The microtubules were imaged using scanning transmission x-ray microscopy (STXM), and the TiO2 nanoparticle tags were specifically identified using x-ray absorption near edge spectroscopy (XANES). These experiments demonstrate that TiO2 nanoparticles are potential probes for protein localization analyses using soft x-ray microscopy.

  16. Hyper-filter-fluorescer spectrometer for fusion x-ray diagnostics

    International Nuclear Information System (INIS)

    Wang, C.L.

    1981-01-01

    The filter-fluorescer spectrometer (FFS) is a powerful tool for measuring x-ray spectrum from high fluence x-ray sources. However, this technique is limited to energies less than 120 keV, because there are no practical absorption edges available above this energy. In this paper, we present a new method of utilizing the filter-fluorescer system for x-ray spectral measurement above 120 keV. The new apparatus is called hyper-filter-fluorescer spectrometer

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  18. X-ray absorption spectroscopy of soybean lipoxygenase-1 : Influence of lipid hydroperoxide activation and lyophilization on the structure of the non-heme iron active site

    NARCIS (Netherlands)

    Vliegenthart, J.F.G.; Heijdt, L.M. van der; Feiters, M.C.; Navaratnam, S.; Nolting, H.-F.; Hermes, C.; Veldink, G.A.

    1992-01-01

    X-ray absorption spectra at the Fe K-edge of the non-heme iron site in Fe(II) as well as Fe(III) soybean lipoxygenase-1, in frozen solution or lyophilized, are presented; the latter spectra were obtained by incubation of the Fe(II) enzyme with its product hydroperoxide. An edge shift of about 23 eV

  19. An X-ray absorption spectroscopic study of the metal site preference in Al1-xGaxFeO3

    Science.gov (United States)

    Walker, James D. S.; Grosvenor, Andrew P.

    2013-01-01

    Magnetoelectric materials have potential for being introduced into next generation technologies, especially memory devices. The AFeO3 (Pna21; A=Al, Ga) system has received attention to better understand the origins of magnetoelectric coupling. The magnetoelectric properties this system exhibits depend on the amount of anti-site disorder present, which is affected by the composition and the method of synthesis. In this study, Al1-xGaxFeO3 was synthesized by the ceramic method and studied by X-ray absorption spectroscopy. Al L2,3-, Ga K-, and Fe K-edge spectra were collected to examine how the average metal coordination number changes with composition. Examination of XANES spectra from Al1-xGaxFeO3 indicate that with increasing Ga content, Al increasingly occupies octahedral sites while Ga displays a preference for occupying the tetrahedral site. The Fe K-edge spectra indicate that more Fe is present in the tetrahedral site in AlFeO3 than in GaFeO3, implying more anti-site disorder is present in AlFeO3.

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

    International Nuclear Information System (INIS)

    Kajiyama, Hiroshi

    1988-01-01

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

  1. Soft X-ray excited colour-centre luminescence and XANES studies of calcium oxide

    International Nuclear Information System (INIS)

    Ko, J.Y.P.; Heigl, F.; Yiu, Y.M.; Zhou, X.-T.; Regier, T.; Blyth, R.I.R.; Sham, T.-K.

    2007-01-01

    In this study, we show that colour centres can be produced by irradiating calcium oxide with soft X-rays from a synchrotron radiation source. Using the X-ray excited optical Iuminescence (XEOL) technique, two colour centres, F-centre, and F + -centre can be identified. These colour centres emit photons at characteristic wavelengths. In addition, by performing time-resolved XEOL (TRXEOL), we are able to reveal timing and decay characteristics of the colour centres. We also present X-ray absorption near-edge structure (XANES) spectra collected across oxygen K-edge, calcium L 3,2 -edge, and calcium K-edge. Experimental results are compared with density functional theory (DFT) calculations. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2018-04-11

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

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

    Science.gov (United States)

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

    2018-05-01

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

  4. 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.

  5. Ligand field and interference effects in L-edge X-ray Raman scattering of MnF{sub 2} and CoF{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Jimenez M, J.; Herrera P, G. M.; Olalde V, P. [Instituto de Ciencias Nucleares, UNAM, Ciudad Universitaria, 04510 Mexico D. F. (Mexico); Ederer, D. L.; Schuler, T. [Department of Physics, Tulane University, New Orleans, LA 70118 (United States)

    2008-02-15

    We present experimental results for x-ray absorption and resonant emission at the L-edge of the transition metal in MnF{sub 2} and CoF{sub 2}. The emission data are corrected for self-absorption. The data are compared with calculations in both the free-ion approximation and with the effect of the ligand field of D{sub 4h} symmetry included. The results of the calculations take into account interference terms in the Kramers-Heisenberg expression. We obtain very good agreement between experiment and theory for both x-ray absorption and resonant emission in the two compounds. The inclusion of the ligand field is important to achieve such agreement. However, the results of the calculation that does not take into account the interference terms are in better agreement with experiment, indicating that the model used probably overestimates the importance of interference effects. (Author)

  6. Charge-transfer and Mott-Hubbard Excitations in FeBo3: Fe K-edge resonant Inelastic x-ray scattering study

    International Nuclear Information System (INIS)

    Kim, J.; Shvydko, Y.

    2011-01-01

    Momentum-resolved resonant inelastic x-ray scattering (RIXS) spectroscopy has been carried out successfully at the Fe K-edge for the first time. The RIXS spectra of a FeBO 3 single crystal reveal a wealth of information on ∼ 1-10 eV electronic excitations. The IXS signal resonates when the incident photon energy approaches the pre-edge (1s - -3d) and the main-edge (1s - -4p) of the Fe K-edge absorption spectrum. The RIXS spectra measured at the pre-edge and the main-edge show quantitatively different dependences on the incident photon energy, momentum transfer, photon polarization, and temperature. We present a multielectron analysis of the Mott-Hubbard (MH) and charge transfer (CT) excitations, and calculate their energies. Electronic excitations observed in the pre-edge and main-edge RIXS spectra are interpreted as MH and CT excitations, respectively. We propose the electronic structure around the chemical potential in FeBO 3 based on the experimental data.

  7. Absorber Materials for Transition-Edge Sensor X-ray Microcalorimeters

    Science.gov (United States)

    Brown, Ari-David; Bandler, Simon; Brekosky, Regis; Chervenak, James; Figueroa-Feliciano, Enectali; Finkbeiner, Fred; Sadleir, Jack; Iyomoto, Naoko; Kelley, Richard; Kilbourne, Caroline; hide

    2007-01-01

    Arrays of superconducting transition-edge sensors (TES) can provide high spatial and energy resolution necessary for x-ray astronomy. High quantum efficiency and uniformity of response can be achieved with a suitable absorber material, in which absorber x-ray stopping power, heat capacity, and thermal conductivity are relevant parameters. Here we compare these parameters for bismuth and gold. We have fabricated electroplated gold, electroplated gold/electroplated bismuth, and evaporated gold/evaporated bismuth 8x8 absorber arrays and find that a correlation exists between the residual resistance ratio (RRR) and thin film microstructure. This finding indicates that we can tailor absorber material conductivity via microstructure alteration, so as to permit absorber thermalization on timescales suitable for high energy resolution x-ray microcalorimetry. We show that by incorporating absorbers possessing large grain size, including electroplated gold and electroplated gold/electroplated bismuth, into our current Mo/Au TES, devices with tunable heat capacity and energy resolution of 2.3 eV (gold) and 2.1 eV (gold/bismuth) FWHM at 6 keV have been fabricated.

  8. A parameterization scheme for the x-ray linear attenuation coefficient and energy absorption coefficient.

    Science.gov (United States)

    Midgley, S M

    2004-01-21

    A novel parameterization of x-ray interaction cross-sections is developed, and employed to describe the x-ray linear attenuation coefficient and mass energy absorption coefficient for both elements and mixtures. The new parameterization scheme addresses the Z-dependence of elemental cross-sections (per electron) using a simple function of atomic number, Z. This obviates the need for a complicated mathematical formalism. Energy dependent coefficients describe the Z-direction curvature of the cross-sections. The composition dependent quantities are the electron density and statistical moments describing the elemental distribution. We show that it is possible to describe elemental cross-sections for the entire periodic table and at energies above the K-edge (from 6 keV to 125 MeV), with an accuracy of better than 2% using a parameterization containing not more than five coefficients. For the biologically important elements 1 coefficients. At higher energies, the parameterization uses fewer coefficients with only two coefficients needed at megavoltage energies.

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

    Indian Academy of Sciences (India)

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

  10. X-ray Absorption Spectroscopy Characterization of Electrochemical Processes in Renewable Energy Storage and Conversion Devices

    Energy Technology Data Exchange (ETDEWEB)

    Farmand, Maryam [George Washington Univ., Washington, DC (United States)

    2013-05-19

    The development of better energy conversion and storage devices, such as fuel cells and batteries, is crucial for reduction of our global carbon footprint and improving the quality of the air we breathe. However, both of these technologies face important challenges. The development of lower cost and better electrode materials, which are more durable and allow more control over the electrochemical reactions occurring at the electrode/electrolyte interface, is perhaps most important for meeting these challenges. Hence, full characterization of the electrochemical processes that occur at the electrodes is vital for intelligent design of more energy efficient electrodes. X-ray absorption spectroscopy (XAS) is a short-range order, element specific technique that can be utilized to probe the processes occurring at operating electrode surfaces, as well for studying the amorphous materials and nano-particles making up the electrodes. It has been increasingly used in recent years to study fuel cell catalysts through application of the and #916; and mgr; XANES technique, in combination with the more traditional X-ray Absorption Near Edge Structure (XANES) and Extended X-ray Absorption Fine Structure (EXAFS) techniques. The and #916; and mgr; XANES data analysis technique, previously developed and applied to heterogeneous catalysts and fuel cell electrocatalysts by the GWU group, was extended in this work to provide for the first time space resolved adsorbate coverages on both electrodes of a direct methanol fuel cell. Even more importantly, the and #916; and mgr; technique was applied for the first time to battery relevant materials, where bulk properties such as the oxidation state and local geometry of a cathode are followed.

  11. Quantitative x-ray absorption imaging with a broadband source: application to high-intensity discharge lamps

    Energy Technology Data Exchange (ETDEWEB)

    Curry, J J [National Institute of Standards and Technology, Gaithersburg, MD 20899-8422 (United States)], E-mail: jjcurry@nist.gov

    2008-07-21

    The case of x-ray absorption imaging in which the x-ray source is broadband and the detector does not provide spectral resolution is analysed. The specific motivation is observation of the Hg vapour distribution in high-intensity discharge (HID) lamps. When absorption by the vapour is small, the problem can be couched accurately in terms of a mean absorption cross section averaged over the x-ray spectral distribution, weighted by the energy-dependent response of the detector. The method is tested against a Au foil standard and then applied to Hg. The mean absorption cross section for Hg is calculated for a Ag-anode x-ray tube at accelerating voltages of 25, 30 and 35 kV, and for HIDs in fused silica or polycrystalline alumina arc tubes.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-11-19

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

  13. Singularities in x-ray spectra of metals

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1987-08-01

    The x-ray spectroscopies discussed are absorption, emission, and photoemission. The singularities show up in each of them in a different manner. In absorption and emission they show up as power law singularities at the thresholds frequencies. This review will emphasize two themes. First a simple model is proposed to describe this phenomena, which is now called the MND model after MAHAN-NOZIERES-DeDOMINICIS. Exact analytical solutions are now available for this model for the three spectroscopies discussed above. These analytical models can be evaluated numerically in a simple way. The second theme of this review is that great care must be used when comparing the theory to experiment. A number of factors influence the edge shapes in x-ray spectroscopy. The edge singularities play an important role, and are observed in many matals. Quantitative fits of the theory to experiment require the consideration of other factors. 51 refs

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

    Science.gov (United States)

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

    2018-04-01

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

  15. A Comprehensive X-Ray Absorption Model for Atomic Oxygen

    NARCIS (Netherlands)

    Gorzyca, T.W.; Bautista, M.A.; Hasoglu, M.F.; García, J.; Gatuzz, E.; Kaastra, J.S.; Kallman, T.R.; Manson, S.T.; Mendoza, C.; Raassen, A.J.J.; de Vries, C.P.; Zatsarinny, O.

    2013-01-01

    An analytical formula is developed to accurately represent the photoabsorption cross section of O I for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects,

  16. Edge effects in a small pixel CdTe for X-ray imaging

    Science.gov (United States)

    Duarte, D. D.; Bell, S. J.; Lipp, J.; Schneider, A.; Seller, P.; Veale, M. C.; Wilson, M. D.; Baker, M. A.; Sellin, P. J.; Kachkanov, V.; Sawhney, K. J. S.

    2013-10-01

    Large area detectors capable of operating with high detection efficiency at energies above 30 keV are required in many contemporary X-ray imaging applications. The properties of high Z compound semiconductors, such as CdTe, make them ideally suitable to these applications. The STFC Rutherford Appleton Laboratory has developed a small pixel CdTe detector with 80 × 80 pixels on a 250 μm pitch. Historically, these detectors have included a 200 μm wide guard band around the pixelated anode to reduce the effect of defects in the crystal edge. The latest version of the detector ASIC is capable of four-side butting that allows the tiling of N × N flat panel arrays. To limit the dead space between modules to the width of one pixel, edgeless detector geometries have been developed where the active volume of the detector extends to the physical edge of the crystal. The spectroscopic performance of an edgeless CdTe detector bump bonded to the HEXITEC ASIC was tested with sealed radiation sources and compared with a monochromatic X-ray micro-beam mapping measurements made at the Diamond Light Source, U.K. The average energy resolution at 59.54 keV of bulk and edge pixels was 1.23 keV and 1.58 keV, respectively. 87% of the edge pixels present fully spectroscopic performance demonstrating that edgeless CdTe detectors are a promising technology for the production of large panel radiation detectors for X-ray imaging.

  17. Radiation chemical effects of X-rays on liquids

    International Nuclear Information System (INIS)

    Holroyd, R.A.; Preses, J.M.

    1998-01-01

    This review describes some of the chemical changes induced by photoelectrons which are released in liquids when X-rays are absorbed. Both experimental studies and theory are discussed. In part 1, the basic processes occurring upon absorption of X-rays are described. Parts 2 and 3 deal with hydrocarbon liquids; in part 2 the ion yields, including effects at K-edges, and in part 3, the yields of excited states. Part 4 discusses chemical effects of X-rays in aqueous solutions. The authors end with a summary of future needs and directions

  18. The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory.

    Science.gov (United States)

    Dumas, Thomas; Guillaumont, Dominique; Fillaux, Clara; Scheinost, Andreas; Moisy, Philippe; Petit, Sébastien; Shuh, David K; Tyliszczak, Tolek; Den Auwer, Christophe

    2016-01-28

    The electronic properties of actinide cations are of fundamental interest to describe intramolecular interactions and chemical bonding in the context of nuclear waste reprocessing or direct storage. The 5f and 6d orbitals are the first partially or totally vacant states in these elements, and the nature of the actinide ligand bonds is related to their ability to overlap with ligand orbitals. Because of its chemical and orbital selectivities, X-ray absorption spectroscopy (XAS) is an effective probe of actinide species frontier orbitals and for understanding actinide cation reactivity toward chelating ligands. The soft X-ray probes of the light elements provide better resolution than actinide L3-edges to obtain electronic information from the ligand. Thus coupling simulations to experimental soft X-ray spectral measurements and complementary quantum chemical calculations yields quantitative information on chemical bonding. In this study, soft X-ray XAS at the K-edges of C and N, and the L2,3-edges of Fe was used to investigate the electronic structures of the well-known ferrocyanide complexes K4Fe(II)(CN)6, thorium hexacyanoferrate Th(IV)Fe(II)(CN)6, and neodymium hexacyanoferrate KNd(III)Fe(II)(CN)6. The soft X-ray spectra were simulated based on quantum chemical calculations. Our results highlight the orbital overlapping effects and atomic effective charges in the Fe(II)(CN)6 building block. In addition to providing a detailed description of the electronic structure of the ferrocyanide complex (K4Fe(II)(CN)6), the results strongly contribute to confirming the actinide 5f and 6d orbital oddity in comparison to lanthanide 4f and 5d.

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

    International Nuclear Information System (INIS)

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

    2004-01-01

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

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

    Science.gov (United States)

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

    2004-05-01

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

  1. Ligand-field symmetry effects in Fe(ii) polypyridyl compounds probed by transient X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Hana; Strader, Matthew L.; Hong, Kiryong; Jamula, Lindsey; Gullikson, Eric M.; Kim, Tae Kyu; de Groot, Frank M. F.; McCusker, James K.; Schoenlein, Robert W.; Huse, Nils

    2012-01-01

    Ultrafast excited-state evolution in polypyridyl FeII complexes are of fundamental interest for understanding the origins of the sub-ps spin-state changes that occur upon photoexcitation of this class of compounds as well as for the potential impact such ultrafast dynamics have on incorporation of these compounds in solar energy conversion schemes or switchable optical storage technologies. We have demonstrated that ground-state and, more importantly, ultrafast time-resolved x-ray absorption methods can offer unique insights into the interplay between electronic and geometric structure that underpin the photo-induced dynamics of this class of compounds. The present contribution examines in greater detail how the symmetry of the ligand field surrounding the metal ion can be probed using these x-ray techniques. In particular, we show that steady-state K-edge spectroscopy of the nearest-neighbour nitrogen atoms reveals the characteristic chemical environment of the respective ligands and suggests an interesting target for future charge-transfer femtosecond and attosecond spectroscopy in the x-ray water window.

  2. 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.

  3. X-ray absorption spectroscopy in biological systems. Opportunities and limitations

    International Nuclear Information System (INIS)

    Bovenkamp, Gudrun Lisa

    2013-05-01

    X-ray absorption spectroscopy has become more important for applications in the material sciences, geology, environmental science and biology, specifically in the field of molecular biology. The scope of this thesis is to add more experimental evidence in order to show how applicable X-ray absorption near edge structure (XANES) is to biology. Two biological systems were investigated, at the molecular level, lead uptake in plants and the effect of silver on bacteria. This investigation also included an analysis of the sensitivity of Pb L 3 - and Ag L 3 -XANES spectra with regard to their chemical environment. It was shown that Pb L 3 - and Ag L 3 -XANES spectra are sensitive to an environment with at least differences in the second coordination shell. The non-destructive and element specific properties of XANES are the key advantages that were very important for this investigation. However, in both projects the adequate selection of reference compounds, which required in some cases a chemical synthesis, was the critical factor to determine the chemical speciation and, finally, possible uptake and storage mechanisms for plants and antibacterial mechanisms of silver. The chemical environment of Pb in roots and leaves of plants from four different plant families and a lichen from a former lead mining site in the Eifel mountains in Germany was determined using both solid compounds and aqueous solutions of different ionic strength, which simulate the plant environment. The results can be interpreted in such a way that lead is sorbed on the surface of cell walls. Silver bonding as reaction with Staphylococcus aureus, Listeria monocytogenes, and Escherichia coli bacteria was determined using inorganic silver compounds and synthesized silver amino acids. Silver binds to sulfur, amine and carboxyl groups in amino acids.

  4. Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method.

    Science.gov (United States)

    Guo, Meiyuan; Sørensen, Lasse Kragh; Delcey, Mickaël G; Pinjari, Rahul V; Lundberg, Marcus

    2016-01-28

    The intensities and relative energies of metal K pre-edge features are sensitive to both geometric and electronic structures. With the possibility to collect high-resolution spectral data it is important to find theoretical methods that include all important spectral effects: ligand-field splitting, multiplet structures, 3d-4p orbital hybridization, and charge-transfer excitations. Here the restricted active space (RAS) method is used for the first time to calculate metal K pre-edge spectra of open-shell systems, and its performance is tested against on six iron complexes: [FeCl6](n-), [FeCl4](n-), and [Fe(CN)6](n-) in ferrous and ferric oxidation states. The method gives good descriptions of the spectral shapes for all six systems. The mean absolute deviation for the relative energies of different peaks is only 0.1 eV. For the two systems that lack centrosymmetry [FeCl4](2-/1-), the ratios between dipole and quadrupole intensity contributions are reproduced with an error of 10%, which leads to good descriptions of the integrated pre-edge intensities. To gain further chemical insight, the origins of the pre-edge features have been analyzed with a chemically intuitive molecular orbital picture that serves as a bridge between the spectra and the electronic structures. The pre-edges contain information about both ligand-field strengths and orbital covalencies, which can be understood by analyzing the RAS wavefunction. The RAS method can thus be used to predict and rationalize the effects of changes in both the oxidation state and ligand environment in a number of hard X-ray studies of small and medium-sized molecular systems.

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

    International Nuclear Information System (INIS)

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

    2001-01-01

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

  6. Attenuation studies near K-absorption edges using Compton scattered 241Am gamma rays

    International Nuclear Information System (INIS)

    Abdullah, K.K.; Ramachandran, N.; Karunakaran Nair, K.; Babu, B.R.S.; Joseph, Antony; Thomas, Rajive; Varier, K.M.

    2008-01-01

    We have carried out photon attenuation measurements at several energies in the range from 49.38 keV to 57.96 keV around the K-absorption edges of the rare earth elements Sm, Eu, Gd, Tb, Dy and Er using 59.54 keV gamma rays from 241 Am source after Compton scattering from an aluminium target. Pellets of oxides of the rare earth elements were chosen as mixture absorbers in these investigations. A narrow beam good geometry set-up was used for the attenuation measurements. The scattered gamma rays were detected by an HPGe detector. The results are consistent with theoretical values derived from the XCOM package. (author)

  7. Sensitivity of photon-counting based K-edge imaging in X-ray computed tomography.

    Science.gov (United States)

    Roessl, Ewald; Brendel, Bernhard; Engel, Klaus-Jürgen; Schlomka, Jens-Peter; Thran, Axel; Proksa, Roland

    2011-09-01

    The feasibility of K-edge imaging using energy-resolved, photon-counting transmission measurements in X-ray computed tomography (CT) has been demonstrated by simulations and experiments. The method is based on probing the discontinuities of the attenuation coefficient of heavy elements above and below the K-edge energy by using energy-sensitive, photon counting X-ray detectors. In this paper, we investigate the dependence of the sensitivity of K-edge imaging on the atomic number Z of the contrast material, on the object diameter D , on the spectral response of the X-ray detector and on the X-ray tube voltage. We assume a photon-counting detector equipped with six adjustable energy thresholds. Physical effects leading to a degradation of the energy resolution of the detector are taken into account using the concept of a spectral response function R(E,U) for which we assume four different models. As a validation of our analytical considerations and in order to investigate the influence of elliptically shaped phantoms, we provide CT simulations of an anthropomorphic Forbild-Abdomen phantom containing a gold-contrast agent. The dependence on the values of the energy thresholds is taken into account by optimizing the achievable signal-to-noise ratios (SNR) with respect to the threshold values. We find that for a given X-ray spectrum and object size the SNR in the heavy element's basis material image peaks for a certain atomic number Z. The dependence of the SNR in the high- Z basis-material image on the object diameter is the natural, exponential decrease with particularly deteriorating effects in the case where the attenuation from the object itself causes a total signal loss below the K-edge. The influence of the energy-response of the detector is very important. We observed that the optimal SNR values obtained with an ideal detector and with a CdTe pixel detector whose response, showing significant tailing, has been determined at a synchrotron differ by factors of

  8. X-ray absorption spectroscopy of U (VI) sorbed onto alumina

    International Nuclear Information System (INIS)

    Kumar, Sumit; Jain, Aishwarya; Tomar, B.S.; Manchanda, V.K.; Poswal, A.K.; Jha, S.N.; Sabharwal, S.C.

    2009-01-01

    Sorption of U (VI) by alumina varying pH has been studied by X-ray absorption Spectroscopy. The experiments were carried out using the EXAFS beamline (BL-8) of INDUS-2 at Raja Ramanna Centre for Advanced Technology, Indore. The absorption intensity was found to increase with the increasing pH of the suspension. (author)

  9. Intensity-dependent resonant transmission of x-rays in solid-density aluminum plasma

    Science.gov (United States)

    Cho, M. S.; Chung, H.-K.; Cho, B. I.

    2018-05-01

    X-ray free-electron lasers (XFELs) provide unique opportunities to generate and investigate dense plasmas. The absorption and transmission properties of x-ray photons in dense plasmas are important in characterizing the state of the plasmas. Experimental evidence shows that the transmission of x-ray photons through dense plasmas depends greatly on the incident XFEL intensity. Here, we present a detailed analysis of intensity-dependent x-ray transmission in solid-density aluminum using collisional-radiative population kinetics calculations. Reverse saturable absorption (RSA), i.e., an increase in x-ray absorption with intensity has been observed for photon energies below the K-absorption edge and in the intensity range of 1016-1017 W/cm2 for XFEL photons with 1487 eV. At higher intensities, a transition from RSA to saturable absorption (SA) is predicted; thus, the x-ray absorption decreases with intensity above a threshold value. For XFEL photon energies of 1501 eV and 1515 eV, the transition from RSA to SA occurs at XFEL intensities between 1017-1018 W/cm2. Electron temperatures are predicted to be in the range of 30-50 eV for the given experimental conditions. Detailed population kinetics of the charge states explains the intensity-dependent absorption of x-ray photons and the fast modulation of XFEL pulses for both RSA and SA.

  10. X-ray absorption spectroscopy study of the LixFePO4 cathode during cycling using a novel electrochemical in situ reaction cell

    International Nuclear Information System (INIS)

    Deb, A.; Bergmann, U.; Cairns, E.L.; California Univ., Berkeley, CA; Cramer, S.P.; California Univ., Davis, CA

    2004-01-01

    The extraction and insertion of lithium in LiFePO 4 has been investigated in practical Li-ion intercalation electrodes for Li-ion batteries using Fe K-edge X-ray absorption spectroscopy (XAS). A versatile electrochemical in situ reaction cell was utilized, specifically designed for long-term X-ray experiments on battery electrodes during the lithium-extraction/insertion process in electrode materials for Li-ion batteries. The electrode contained about 7.7 mg of LiFePO 4 on a 20 μm-thick Al foil. In order to determine the charge compensation mechanism and structural perturbations occurring in the system during cycling, in situ X-ray absorption fine-structure spectroscopy (XAFS) measurements were conducted on the cell at a moderate rate using typical Li-ion battery operating voltages (3.0-4.1 V versus Li/Li + ).XAS studies of the LiFePO 4 electrode measured at the initial state (LiFePO 4 ) showed iron to be in the Fe(II) state corresponding to the initial state (0.0 mAh) of the battery, whereas in the delithiated state (FePO 4 ) iron was found to be in the FE(III) state corresponding to the final charged state (3 m Ah) of the battery. The X-ray absorption near-edge structure (XANES) region of the XAS spectra revealed a high-spin configuration for the two states [Fe(II), d 6 and Fe(III), d 5 ]. The XAFS data analysis confirmed that the olivine structure of the LeFePO 4 and FePO 4 is retained by the electrodes, which is in agreement with the X-ray diffraction observations on these compounds. The XAFS data that were collected continuously during cycling revealed details about the response of the cathode to Li insertion and extraction. These measurements on the LiFePO 4 cathode show that the material retains good structural short-range order leading to superior cycling

  11. Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

    Science.gov (United States)

    Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

    2016-12-01

    Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

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

    International Nuclear Information System (INIS)

    Mottana, A.; Murata, T.

    1997-11-01

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

  13. Inspection method of optical fiber preforms by x-ray absorption measurements

    International Nuclear Information System (INIS)

    Takahashi, H.; Nakamura, K.; Shibuya, S.; Kuroha, T.

    1980-01-01

    A method for measuring the refractive index distribution of optical fiber preforms has been developed by application of the theory of X-ray radiography. The composition of quartz optical fiber materials is, in most cases, limited to the group of five elements - Ge, P, Si, O and B. Of them, Ge is an essential element to determine the structure of refractive index of an optical fiber and the distribution of its density can be regarded approximately as the distribution of refractive index. On the other hand, the coefficient of low-energy X-ray absorption by the elements depends markedly on their atomic numbers, and Ge has a far larger absorption coefficient than the other four elements. Therefore, analysis of the intensity of X-ray absorbed by optical fiber preforms makes it possible to determine the distribution of Ge density and consequently the distribution of refractive index. (author)

  14. The effect of hydrogen absorption on the structural, electronic and magnetic properties of the C15 Friauf-Laves phase compounds CeFe2, CeRu2 and LaRu2 : an x-ray absorption spectroscopy (XAS) study

    International Nuclear Information System (INIS)

    Chaboy, J.; Garcia, J.; Marcelli, A.

    1995-08-01

    An x-ray absorption spectroscopy (XAS) investigation of the structural changes occurred upon hydriding in the Friauf-Laves phase compounds CeFe 2 , CeRu 2 and LaRu 2 compounds is presented. The analysis of the extended x-ray absorption spectroscopy (EXAFS) spectra at the L-edges of the rare-earth and at the Fe K-edge indicates that the hydrogenation process leads to the suppression of the long-range crystalline order in all the hydride derivates investigated, as well as the different influence of H 2 in both the rare earth and transition metal sublattices. The correlation between the structural and magnetic changes induced by the hydrogen in the lost matrix is discussed in terms of the modification of the electronic properties, i.e., intermediate-valence of Ce, and of the hybridization between the transition metal and rare-earth

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

    International Nuclear Information System (INIS)

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

    2017-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-02-15

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

  17. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems.

    Science.gov (United States)

    Maganas, Dimitrios; DeBeer, Serena; Neese, Frank

    2018-02-08

    In this work, the efficiency of first-principles calculations of X-ray absorption spectra of large chemical systems is drastically improved. The approach is based on the previously developed restricted open-shell configuration interaction singles (ROCIS) method and its parametrized version, based on a density functional theory (DFT) ground-state determinant ROCIS/DFT. The combination of the ROCIS or DFT/ROCIS methods with the well-known machinery of the pair natural orbitals (PNOs) leads to the new PNO-ROCIS and PNO-ROCIS/DFT variants. The PNO-ROCIS method can deliver calculated metal K-, L-, and M-edge XAS spectra orders of magnitude faster than ROCIS while maintaining an accuracy with calculated spectral parameters better than 1% relative to the original ROCIS method (referred to as canonical ROCIS). The method is of a black box character, as it does not require any user adjustments, while it scales quadratically with the system size. It is shown that for large systems, the size of the virtual molecular orbital (MO) space is reduced by more than 90% with respect to the canonical ROCIS method. This allows one to compute the X-ray absorption spectra of a variety of large "real-life" chemical systems featuring hundreds of atoms using a first-principles wave-function-based approach. Examples chosen from the fields of bioinorganic and solid-state chemistry include the Co K-edge XAS spectrum of aquacobalamin [H 2 OCbl] + , the Fe L-edge XAS spectrum of deoxymyoglobin (DMb), the Ti L-edge XAS spectrum of rutile TiO 2 , and the Fe M-edge spectrum of α-Fe 2 O 3 hematite. In the largest calculations presented here, molecules with more than 700 atoms and cluster models with more than 50 metal centers were employed. In all the studied cases, very good to excellent agreement with experiment is obtained. It will be shown that the PNO-ROCIS method provides an unprecedented performance of wave-function-based methods in the field of computational X-ray spectroscopy.

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

    Science.gov (United States)

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

    2016-10-24

    The dramatic colour and phase alteration with the solid-state, temperature-dependent reaction between squaric acid and 4,4'-bipyridine has been probed in situ with X-ray absorption spectroscopy. The electronic and chemical sensitivity to the local atomic environment through chemical shifts in the near-edge X-ray absorption fine structure (NEXAFS) revealed proton transfer from the acid to the bipyridine base through the change in nitrogen protonation state in the high-temperature form. Direct detection of proton transfer coupled with structural analysis elucidates the nature of the solid-state process, with intermolecular proton transfer occurring along an acid-base chain followed by a domino effect to the subsequent acid-base chains, leading to the rapid migration along the length of the crystal. NEXAFS thereby conveys the ability to monitor the nature of solid-state chemical reactions in situ, without the need for a priori information or long-range order. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    International Nuclear Information System (INIS)

    Gerhold, S.

    2001-01-01

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

  20. X-ray spectroscopy of solids under pressure. Annual progress report, August 1983-July 1984

    International Nuclear Information System (INIS)

    Ingalls, R.L.

    1984-01-01

    X-ray absorption studies of several materials as a function of pressure have been performed. Of particular interest has been the EXAFS (extended x-ray absorption fine structure) and XANES (x-ray absorption near edge structure). Materials studied include the alkali halides, NaBr and RbCl, zinc blend semiconductors ZnSe and CuBr and mixed-valence materials SmS and SmSe. In the former, the volume dependence of bond lengths and their mean square fluctuations were determined from the EXAFS. In the latter materials the XANES exhibited the pressure induced change from the Sm 2+ configuration to Sm 3+

  1. Optical and X-ray absorption spectroscopy in lead doped lithium fluoride crystals

    Energy Technology Data Exchange (ETDEWEB)

    Somma, F; Aloe, P; D' Acapito, F; Montereali, R M; Polosan, S; Secu, M; Vincenti, M A, E-mail: somma@fis.uniroma3.it

    2010-11-15

    LiF:Pb doped crystals were successfully grown by Kyropoulos method, starting with drying powders. The presence of Pb{sup 2+} ions in the LiF crystals were evidenced by the absorption band at 278 nm and by 375 nm photoluminescence. The presence of some other Pb structures with oxygen compounds in the as made samples was evidenced, decreasing after some annealing procedures. The local environment and valence state of Pb in LiF were studied by X-ray Absorption Spectroscopy at the Pb L{sub III} and L{sub I} edges. XANES data reveal that Pb is present as Pb{sup 2+} whereas EXAFS data show that it is incorporated in the crystal and not forming PbF{sub 2} precipitates. Identical spectra are obtained for samples as prepared and after thermal annealing up to 650 deg. C demonstrating the stability of the incorporation site. Also the concentration of Pb in the crystal has no effect on the location site of the metal as the same spectrum is obtained for specimens with different dopant concentrations.

  2. Absorption spectra response of XRQA radiochromic film to x-ray radiation

    International Nuclear Information System (INIS)

    Alnawaf, Hani; Cheung, Tsang; Butson, Martin J.; Yu, Peter K.N.

    2010-01-01

    Gafchromic XRQA, radiochromic film is a high sensitivity auto developing x-ray analysis films designed and available for kilovoltage x-ray, dose and QA assessment applications. The film is designed for reflective analysis with a yellow transparent top filter and white opaque backing materials. This allows the film to be visually inspected for colour changes with a higher level of contrast than clear coated radiochromic films such as Gafchromic EBT version 1. The spectral absorption properties in the visible wavelengths have been investigated and results show two main peaks in absorption located at 636 nm and 585 nm. These peaks are located in the same position as EBT Gafchromic film highlighting a similar chemical monomer/polymer for radiation sensitivity. A much higher sensitivity however is found at kilovoltage energies with an average 1.55 OD units per 20 cGy irradiation variation measured at 636 nm using 150 kVp x-rays. This is compared to approximately 0.12 OD units per 20 cGy measured at 636 nm for EBT film at 6 MV x-ray energy. That is, the XRQA film is more than 10 times more sensitive than EBT1 film. The visual colour change is enhanced by the yellow polyester coating. However this does not affect the absorption spectra properties in the red region of analysis which is the main area for use using desktop scanners in reflection mode.

  3. X-ray absorption studies of graphite intercalates and metal-ammonia solutions

    International Nuclear Information System (INIS)

    Robertson, A.S.

    1979-09-01

    X-ray absorption spectroscopy (XAS) was used to study the arsenic fluorocomplexes, including the AsF 5 and AsF 6 - intercalates of graphite, and rubidium metal-ammonia solutions. The As-F distances obtained for AsF 3 and AsF 5 gas are both in excellent agreement with electron diffraction data (within 0.004 A). A superior measurement which is significantly shorter than the accepted value of the bond distance in an undistorted AsF 6 - octahedra is reported. Both the XAES and EXAFS data presented support the hypothesis that the AsF 5 oxidizes graphite upon intercalation to produce AsF 6 - and AsF 3 intercalant species. Changes in the Rb K-edge features which are consistent with the known properties of Rb-NH 3 are correlated with conductivity and delocalization of the solvated electrons. In the XAES region, intensity and position changes of absorption transitions are explained. In the EXAFS region, the Rb-N bond distance and the relative number of nitrogen atoms in the first shell are measured. XAS has been shown to provide unique information about the nature of the metal-ammonia phase separation, phase transition, and density fluctuations

  4. Fabrication of Transition Edge Sensor Microcalorimeters for X-Ray Focal Planes

    Science.gov (United States)

    Chervenak, James A.; Adams, Joseph S.; Audley, Heather; Bandler, Simon R.; Betancourt-Martinez, Gabriele; Eckart, Megan E.; Finkbeiner, Fred M.; Kelley, Richard L.; Kilbourne, Caroline; Lee, Sang Jun; hide

    2015-01-01

    Requirements for focal planes for x-ray astrophysics vary widely depending on the needs of the science application such as photon count rate, energy band, resolving power, and angular resolution. Transition edge sensor x-ray calorimeters can encounter limitations when optimized for these specific applications. Balancing specifications leads to choices in, for example, pixel size, thermal sinking arrangement, and absorber thickness and material. For the broadest specifications, instruments can benefit from multiple pixel types in the same array or focal plane. Here we describe a variety of focal plane architectures that anticipate science requirements of x-ray instruments for heliophysics and astrophysics. We describe the fabrication procedures that enable each array and explore limitations for the specifications of such arrays, including arrays with multiple pixel types on the same array.

  5. Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source

    DEFF Research Database (Denmark)

    Chen, Lin X; Shelby, Megan L; Lestrange, Patrick J

    2016-01-01

    This report will describe our recent studies of transition metal complex structural dynamics on the fs and ps time scales using an X-ray free electron laser source, Linac Coherent Light Source (LCLS). Ultrafast XANES spectra at the Ni K-edge of nickel(ii) tetramesitylporphyrin (NiTMP) were measured...... on the low-energy shoulder of the edge, which is aided by the computation of X-ray transitions for postulated excited electronic states. The observed and computed inner shell to valence orbital transition energies demonstrate and quantify the influence of the electronic configuration on specific metal...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2004-05-10

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

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  8. X-ray and synchrotron studies of porous silicon

    Energy Technology Data Exchange (ETDEWEB)

    Sivkov, V. N., E-mail: svn@dm.komisc.ru [Russian Academy of Sciences, Komi Scientific Center, Ural Branch (Russian Federation); Lomov, A. A. [Russian Academy of Sciences, Physical-Technological Institute (Russian Federation); Vasil' ev, A. L. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation); Nekipelov, S. V. [Komi State Pedagogical Institute (Russian Federation); Petrova, O. V. [Russian Academy of Sciences, Komi Scientific Center, Ural Branch (Russian Federation)

    2013-08-15

    The results of comprehensive studies of layers of porous silicon of different conductivity types, grown by anodizing standard Si(111) substrates in an electrolyte based on fluoric acid and ethanol with the addition of 5% of iodine and kept in air for a long time, are discussed. Measurements are performed by scanning electron microscopy, high-resolution X-ray diffraction, and ultrasoft X-ray spectroscopy using synchrotron radiation. The structural parameters of the layers (thickness, strain, and porosity) and atomic and chemical composition of the porous-silicon surface are determined. It is found that an oxide layer 1.5-2.3-nm thick is formed on the surface of the silicon skeleton. The near-edge fine structure of the Si 2p absorption spectrum of this layer corresponds to the fine structure of the 2p spectrum of well coordinated SiO{sub 2}. In this case, the fine structure in the Si 2p-edge absorption region of the silicon skeleton is identical to that of the 2p absorption spectrum of crystalline silicon.

  9. Microstructure Analysis of Bismuth Absorbers for Transition-Edge Sensor X-ray Microcalorimeters

    Science.gov (United States)

    Yan, Daikang; Divan, Ralu; Gades, Lisa M.; Kenesei, Peter; Madden, Timothy J.; Miceli, Antonino; Park, Jun-Sang; Patel, Umeshkumar M.; Quaranta, Orlando; Sharma, Hemant; Bennett, Douglas A.; Doriese, William B.; Fowler, Joseph W.; Gard, Johnathon D.; Hays-Wehle, James P.; Morgan, Kelsey M.; Schmidt, Daniel R.; Swetz, Daniel S.; Ullom, Joel N.

    2018-03-01

    Given its large X-ray stopping power and low specific heat capacity, bismuth (Bi) is a promising absorber material for X-ray microcalorimeters and has been used with transition-edge sensors (TESs) in the past. However, distinct X-ray spectral features have been observed in TESs with Bi absorbers deposited with different techniques. Evaporated Bi absorbers are widely reported to have non-Gaussian low-energy tails, while electroplated ones do not show this feature. In this study, we fabricated Bi absorbers with these two methods and performed microstructure analysis using scanning electron microscopy and X-ray diffraction microscopy. The two types of material showed the same crystallographic structure, but the grain size of the electroplated Bi was about 40 times larger than that of the evaporated Bi. This distinction in grain size is likely to be the cause of their different spectral responses.

  10. Dispersive x-ray synchrotron studies of Pt-C multilayers

    International Nuclear Information System (INIS)

    Smither, R.K.; Rodricks, B.; Lamelas, F.; Medjahed, D.; Dos Passos, W.; Clarke, R.; Ziegler, E.; Fontaine, A.

    1989-02-01

    We demonstrate the simultaneous acquisition of high-resolution x-ray absorption spectra and scattering data, using a combination of energy-dispersive optics and a two-dimensional CCD detector. Results are presented on the optical constants of Pt and on the reflectivity of a platinum-carbon multilayer at the L/sub III/ absorption edge of Pt. 12 refs., 5 figs

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2002-12-01

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

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  13. Optimizing Transition Edge Sensors for High-Resolution X-ray Spectroscopy

    International Nuclear Information System (INIS)

    Saab, Tarek; Bandler, Simon R.; Boyce, Kevin; Chervenak, James A.; Figueroa-Feliciano, Enectali; Iyomoto, Naoko; Kelley, Richard L.; Kilbourne, Caroline A.; Porter, Frederick S.; Sadleir, John E.

    2006-01-01

    Transition Edge Sensors (TES) have found applications as astronomical detectors ranging from the microwave to the gamma ray energy bands. Each energy band, however, imposes a different set of requirements on the TES such as energy and timing resolution, focal plane coverage, and the mechanisms by which the signal is coupled to the detector. This paper focuses on the development of TESs optimized for the 0.1-10 keV energy range at the NASA Goddard Space Flight Center. Such detectors are suitable candidates for some of the upcoming X-ray observatories such as NeXT and Constellation-X. Ongoing efforts at producing, characterizing, and modeling such devices, as well as the latest results, are discussed

  14. An X-ray absorption spectroelectrochemical cell for radioactive solutions

    International Nuclear Information System (INIS)

    Rettig, D.; Herrmann, S.; Mitschke, F.; Vonau, W.; Brendler, V.; Geipel, G.; Reich, T.; Bernhard, G.

    2002-01-01

    A spectroelectrochemical cell was designed and constructed for measurement of X-ray absorption spectra under electrochemical control of the redox potential of actinide-containing solutions. A first inactive test demonstrated the feasibility of an Ag anode as a non-gassing auxiliary electrode in chloride solutions. (orig.)

  15. Resonant inelastic x-ray scattering on iso-C{sub 2}H{sub 2}Cl{sub 2} around the chlorine K-edge: Structural and dynamical aspects

    Energy Technology Data Exchange (ETDEWEB)

    Kawerk, Elie, E-mail: eliekawerk@hotmail.com, E-mail: ekawerk@units.it [CNRS, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris (France); Sorbonne Universités, UPMC Université Paris 06, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris (France); Laboratoire de Physique Appliquée, Faculté des Sciences II, Université Libanaise, 90656 Jdeidet el Metn, Liban (Libya); Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste (Italy); Carniato, Stéphane; Journel, Loïc; Marchenko, Tatiana; Simon, Marc [CNRS, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris (France); Sorbonne Universités, UPMC Université Paris 06, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris (France); Piancastelli, Maria Novella [CNRS, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris (France); Sorbonne Universités, UPMC Université Paris 06, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris (France); Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Žitnik, Matjaž; Bučar, Klemen; Bohnic, Rok [Jožef Stefan Institute, Jamova cesta 39, SI-1000 Ljubljana (Slovenia); and others

    2014-10-14

    We report a theoretical and experimental study of the high resolution resonant K{sub α} X-ray emission lines around the chlorine K-edge in gas phase 1,1-dichloroethylene. With the help of ab initio electronic structure calculations and cross section evaluation, we interpret the lowest lying peak in the X-ray absorption and emission spectra. The behavior of the K{sub α} emission lines with respect to frequency detuning highlights the existence of femtosecond nuclear dynamics on the dissociative Potential Energy Surface of the first K-shell core-excited state.

  16. Extended x-ray absorption fine structure in Ga1-xMnxN/SiC films with high Mn content

    Science.gov (United States)

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

    2011-05-01

    In this study, the local atomic structure of highly homogeneous Ga1-xMnxN alloy films (0.03<x<0.09) is analyzed by means of Mn and Ga K-edge extended x-ray absorption fine structure measurements. From the curve fitting, the structural parameters corresponding to the first two atomic shells surrounding both Ga and Mn atoms are reported. In the Ga1-xMnxN films, grown by molecular beam epitaxy, the Mn atoms are in tetrahedral configuration, independent of the Mn concentration; that is, they are in a substitutional site, MnGa, in the wurtzite structure. A small increase in the interatomic distances has been found with increasing Mn content. The Debye-Waller factor does not show a significant trend as Mn content increases, which suggests the presence of short-range disorder in the GaN lattice. Ab initio calculations of the structural parameter for two different Mn concentrations are consistent with the experimental results.

  17. Time-resolved x-ray absorption spectroscopy: Watching atoms dance

    Science.gov (United States)

    Milne, Chris J.; Pham, Van-Thai; Gawelda, Wojciech; van der Veen, Renske M.; El Nahhas, Amal; Johnson, Steven L.; Beaud, Paul; Ingold, Gerhard; Lima, Frederico; Vithanage, Dimali A.; Benfatto, Maurizio; Grolimund, Daniel; Borca, Camelia; Kaiser, Maik; Hauser, Andreas; Abela, Rafael; Bressler, Christian; Chergui, Majed

    2009-11-01

    The introduction of pump-probe techniques to the field of x-ray absorption spectroscopy (XAS) has allowed the monitoring of both structural and electronic dynamics of disordered systems in the condensed phase with unprecedented accuracy, both in time and in space. We present results on the electronically excited high-spin state structure of an Fe(II) molecular species, [FeII(bpy)3]2+, in aqueous solution, resolving the Fe-N bond distance elongation as 0.2 Å. In addition an analysis technique using the reduced χ2 goodness of fit between FEFF EXAFS simulations and the experimental transient absorption signal in energy space has been successfully tested as a function of excited state population and chemical shift, demonstrating its applicability in situations where the fractional excited state population cannot be determined through other measurements. Finally by using a novel ultrafast hard x-ray 'slicing' source the question of how the molecule relaxes after optical excitation has been successfully resolved using femtosecond XANES.

  18. K-edge x-ray dichroism investigation of Fe1−xCoxSi: Experimental evidence for spin polarization crossover

    International Nuclear Information System (INIS)

    Hearne, G.R.; Diguet, G.; Baudelet, F.; Itié, J.-P.; Manyala, N.

    2015-01-01

    Both Fe and Co K-edge x-ray magnetic circular dichroism (XMCD) have been employed as element-specific probes of the magnetic moments in the composition series of the disordered ferromagnet Fe 1−x Co x Si (for x=0.2, 0.3, 0.4, 0.5). A definitive single peaked XMCD profile occurs for all compositions at both Fe and Co K-edges. The Fe 4p orbital moment, deduced from the integral of the XMCD signal, has a steep dependence on x at low doping levels and evolves to a different (weaker) dependence at x≥0.3, similar to the behavior of the magnetization in the Co composition range studied here. It is systematically higher, by at least a factor of two, than the corresponding Co orbital moment for most of the composition series. Fine structure beyond the K-edge absorption (limited range EXAFS) suggests that the local order (atomic environment) is very similar across the series, from the perspective of both the Fe and Co absorbing atom. The variation in the XMCD integral across the Co composition range has two regimes, that which occurs below x=0.3 and then evolves to different behavior at higher doping levels. This is more conspicuously present in the Fe contribution. This is rationalized as the evolution from a half-metallic ferromagnet at low Co doping to that of a strong ferromagnet at x>0.3 and as such, spin polarization crossover occurs. The Fermi level is tuned from the majority spin band for x<0.3 where a strongly polarized majority spin electron gas prevails, to a regime where minority spin carriers dominate at higher doping. The evolution of the Fe-derived spin polarized (3d) bands, indirectly probed here via the 4p states, is the primary determinant of the doping dependence of the magnetism in this alloy series. - Highlights: • Element-specific probing of the electronic structure of the Fe 1−x Co x Si series. • XMCD at the level of 10 −4 at the K-edge in such low-moment systems. • Element-specific probing of magnetic contributions from both Fe and Co

  19. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides.

    Science.gov (United States)

    Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J

    2013-10-02

    Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.

  20. Iron overload of human colon adenocarcinoma cells studied by synchrotron-based X-ray techniques

    NARCIS (Netherlands)

    Mihucz, Victor G.; Meirer, Florian; Polgári, Zsófia; Réti, Andrea; Pepponi, Giancarlo; Ingerle, Dieter; Szoboszlai, Norbert; Streli, Christina

    2016-01-01

    Fast- and slow-proliferating human adenocarcinoma colorectal cells, HT-29 and HCA-7, respectively, overloaded with transferrin (Tf), Fe(III) citrate, Fe(III) chloride and Fe(II) sulfate were studied by synchrotron radiation total-reflection X-ray spectrometry (TXRF), TXRF-X-ray absorption near edge

  1. Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

    Directory of Open Access Journals (Sweden)

    Fabio G. Santomauro

    2017-07-01

    Full Text Available We report on an element-selective study of the fate of charge carriers in photoexcited inorganic CsPbBr3 and CsPb(ClBr3 perovskite nanocrystals in toluene solutions using time-resolved X-ray absorption spectroscopy with 80 ps time resolution. Probing the Br K-edge, the Pb L3-edge, and the Cs L2-edge, we find that holes in the valence band are localized at Br atoms, forming small polarons, while electrons appear as delocalized in the conduction band. No signature of either electronic or structural changes is observed at the Cs L2-edge. The results at the Br and Pb edges suggest the existence of a weakly localized exciton, while the absence of signatures at the Cs edge indicates that the Cs+ cation plays no role in the charge transport, at least beyond 80 ps. This first, time-resolved element-specific study of perovskites helps understand the rather modest charge carrier mobilities in these materials.

  2. Measurement of the energy distribution of parametric X-ray radiation from a double-crystal system

    International Nuclear Information System (INIS)

    Mori, Akira; Hayakawa, Yasushi; Kidokoro, Akio; Sato, Isamu; Tanaka, Toshinari; Hayakawa, Ken; Kobayashi, Kouji; Ohshima, Hisashi

    2006-01-01

    A parametric X-ray radiation (PXR) generator system was developed at the Laboratory for Electron Beam Research and Applications (LEBRA) at Nihon University; this PXR generator system is a tunable wavelength and quasi-monochromatic X-ray source constructed as one of the advanced applications of the LEBRA 125-MeV electron linear accelerator. The PXR beam which has characteristic of energy distribution. The theoretical values of energy distribution obtained at the output port were calculated to be approximately 300 eV and 2 keV at the central X-ray energies of 7 keV and 20 keV, respectively. In order to investigate the energy distribution, several measurements of the X-ray energy were carried out. The X-ray absorption of known materials and that of thin aluminum has been evaluated based on analyses of images taken using an imaging plate. The X-ray energy was deduced base on the identification of the absorption edges, and the energy distribution was estimated based on measurements using aluminum step method. In addition, an X-ray diffraction method using a perfect silicon crystal was employed, and spectra were measured using a solid state detector (SSD). The results of these experiments agreed with the calculated results. In particular, the well-defined absorption edges in the X-ray images and the typical rocking curves obtained by the measurement of the X-ray diffraction indicated that the distribution has a high-energy resolution

  3. Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes – Al K-Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes.

    Science.gov (United States)

    Altman, Alison B; Pemmaraju, C D; Camp, Clément; Arnold, John; Minasian, Stefan G; Prendergast, David; Shuh, David K; Tyliszczak, Tolek

    2015-08-19

    Polarized aluminum K-edge X-ray absorption near edge structure (XANES) spectroscopy and first-principles calculations were used to probe electronic structure in a series of (BDI)Al, (BDI)AlX2, and (BDI)AlR2 coordination compounds (X = F, Cl, I; R = H, Me; BDI = 2,6-diisopropylphenyl-β-diketiminate). Spectral interpretations were guided by examination of the calculated transition energies and polarization-dependent oscillator strengths, which agreed well with the XANES spectroscopy measurements. Pre-edge features were assigned to transitions associated with the Al 3p orbitals involved in metal-ligand bonding. Qualitative trends in Al 1s core energy and valence orbital occupation were established through a systematic comparison of excited states derived from Al 3p orbitals with similar symmetries in a molecular orbital framework. These trends suggested that the higher transition energies observed for (BDI)AlX2 systems with more electronegative X(1-) ligands could be ascribed to a decrease in electron density around the aluminum atom, which causes an increase in the attractive potential of the Al nucleus and concomitant increase in the binding energy of the Al 1s core orbitals. For (BDI)Al and (BDI)AlH2 the experimental Al K-edge XANES spectra and spectra calculated using the eXcited electron and Core-Hole (XCH) approach had nearly identical energies for transitions to final state orbitals of similar composition and symmetry. These results implied that the charge distributions about the aluminum atoms in (BDI)Al and (BDI)AlH2 are similar relative to the (BDI)AlX2 and (BDI)AlMe2 compounds, despite having different formal oxidation states of +1 and +3, respectively. However, (BDI)Al was unique in that it exhibited a low-energy feature that was attributed to transitions into a low-lying p-orbital of b1 symmetry that is localized on Al and orthogonal to the (BDI)Al plane. The presence of this low-energy unoccupied molecular orbital on electron-rich (BDI)Al distinguishes

  4. Submicron hard X-ray fluorescence imaging of synthetic elements.

    Science.gov (United States)

    Jensen, Mark P; Aryal, Baikuntha P; Gorman-Lewis, Drew; Paunesku, Tatjana; Lai, Barry; Vogt, Stefan; Woloschak, Gayle E

    2012-04-13

    Synchrotron-based X-ray fluorescence microscopy (XFM) using hard X-rays focused into sub-micron spots is a powerful technique for elemental quantification and mapping, as well as microspectroscopic measurements such as μ-XANES (X-ray absorption near edge structure). We have used XFM to image and simultaneously quantify the transuranic element plutonium at the L(3) or L(2)-edge as well as Th and lighter biologically essential elements in individual rat pheochromocytoma (PC12) cells after exposure to the long-lived plutonium isotope (242)Pu. Elemental maps demonstrate that plutonium localizes principally in the cytoplasm of the cells and avoids the cell nucleus, which is marked by the highest concentrations of phosphorus and zinc, under the conditions of our experiments. The minimum detection limit under typical acquisition conditions with an incident X-ray energy of 18 keV for an average 202 μm(2) cell is 1.4 fg Pu or 2.9×10(-20) moles Pu μm(-2), which is similar to the detection limit of K-edge XFM of transition metals at 10 keV. Copper electron microscopy grids were used to avoid interference from gold X-ray emissions, but traces of strontium present in naturally occurring calcium can still interfere with plutonium detection using its L(α) X-ray emission. Copyright © 2012 Elsevier B.V. All rights reserved.

  5. Time-dependent nonequilibrium soft x-ray response during a spin crossover

    Energy Technology Data Exchange (ETDEWEB)

    van Veenendaal, Michel

    2018-03-01

    The rapid development of high-brilliance pulsed X-ray sources with femtosecond time resolution has created a need for a better theoretical understanding of the time-dependent soft-X-ray response of dissipative many-body quantum systems. It is demonstrated how soft-X-ray spectroscopies, such as X-ray absorption and resonant inelastic X-ray scattering at transition-metal L-edges, can provide insight into intersystem crossings, such as a spin crossover. The photoinduced doublet-to-quartet spin crossover on cobalt in Fe-Co Prussian blue analogues is used as an example to demonstrate how the X-ray response is affected by the dissipative nonequilibrium dynamics. The time-dependent soft-X-ray spectra provide a wealth of information that reflect the changes in the nonequilibrium initial state via continuously changing spectral lineshapes that cannot be decomposed into initial photoexcited and final metastable spectra, strong broadenings, a collapse of clear selection rules during the intersystem crossing, strong fluctuations in the isotropic branching ratio in X-ray absorption, and crystal-field collapse/oscillations and strongly time-dependent anti-Stokes processes in RIXS.

  6. Arsenic speciation in solids using X-ray absorption spectroscopy

    Science.gov (United States)

    Foster, Andrea L.; Kim, Chris S.

    2014-01-01

    Synchrotron-based X-ray absorption spectroscopy (XAS) is an in situ, minimally-destructive, element-specific, molecular-scale structural probe that has been employed to study the chemical forms (species) of arsenic (As) in solid and aqueous phases (including rocks, soils, sediment, synthetic compounds, and numerous types of biota including humans) for more than 20 years. Although several excellent reviews of As geochemistry and As speciation in the environment have been published previously (including recent contributions in this volume), the explosion of As-XAS studies over the past decade (especially studies employing microfocused X-ray beams) warrants this new review of the literature and of data analysis methods.

  7. Soft X-ray excited optical luminescence from functional organic materials

    Energy Technology Data Exchange (ETDEWEB)

    Sham, T.K., E-mail: tsham@uwo.ca

    2015-10-01

    Highlights: • Many functional organic materials convert X-ray energy into visible light. • The X-ray induced luminescence (XEOL) across an absorption edge can be site and excitation channel specific. • XEOL is composition, morphology, size and crystallinity dependent. • XEOL using the time structure of a synchrotron can reveal the decay and energy transfer dynamics of the sample. • The combined use of XEOL and XAS in the analysis of functional organic materials is illustrated. - Abstract: This brief report reviews some of the recent findings in the study of synchrotron based X-ray excited optical luminescence (XEOL) from representative organic light emitting device (OLED) and related functional organic materials. The systems of interest include Alq{sub 3}, aluminium tris(8-hydroxylquinoline); Ru(bipy){sub 3}{sup 2+}, tris-(2,2-bipyridine) ruthenium(II); Ir(bpy){sub 3}, tris(2-phenyl-bipyridine)iridium; PVK (poly(N-vinylcarbazole)) and [Au{sub 2}(dppe)(bipy)]{sup 2+}, a Au(I) polymer containing 1,2-bis(diphenylphosphino)ethane and the 4,40-bipyridyl ligands, as well as TBPe (2,5,8,11-tetra-tert-butylperylene) polyhedral crystals and fluorescein isothiocyanate (FITC) and FITC-labelled proteins. It is shown that tunable and pulsed X-rays from synchrotron light sources enable the detailed tracking of the optical properties of organic functional materials by monitoring the luminescence in both the energy and time domain as the excitation energy is scanned across an element-specific absorption edge. The use of XEOL and X-ray absorption spectroscopy (XAS) in materials analysis is illustrated.

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

    International Nuclear Information System (INIS)

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

    2009-01-01

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

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

    International Nuclear Information System (INIS)

    Schmidt, Norman; Fink, Rainer; Hieringer, Wolfgang

    2010-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-05-07

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

  11. In operando observation system for electrochemical reaction by soft X-ray absorption spectroscopy with potential modulation method

    International Nuclear Information System (INIS)

    Nagasaka, Masanari; Kosugi, Nobuhiro; Yuzawa, Hayato; Horigome, Toshio

    2014-01-01

    In order to investigate local structures of electrolytes in electrochemical reactions under the same scan rate as a typical value 100 mV/s in cyclic voltammetry (CV), we have developed an in operando observation system for electrochemical reactions by soft X-ray absorption spectroscopy (XAS) with a potential modulation method. XAS spectra of electrolytes are measured by using a transmission-type liquid flow cell with built-in electrodes. The electrode potential is swept with a scan rate of 100 mV/s at a fixed photon energy, and soft X-ray absorption coefficients at different potentials are measured at the same time. By repeating the potential modulation at each fixed photon energy, it is possible to measure XAS of electrochemical reaction at the same scan rate as in CV. We have demonstrated successful measurement of the Fe L-edge XAS spectra of aqueous iron sulfate solutions and of the change in valence of Fe ions at different potentials in the Fe redox reaction. The mechanism of these Fe redox processes is discussed by correlating the XAS results with those at different scan rates

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

    Science.gov (United States)

    Franke, R.; Hormes, J.

    1995-12-01

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

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

    Science.gov (United States)

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

    2014-10-01

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

  14. Weak Hard X-Ray Emission from Broad Absorption Line Quasars: Evidence for Intrinsic X-Ray Weakness

    DEFF Research Database (Denmark)

    Luo, B.; Brandt, W. N.; Alexander, D. M.

    2014-01-01

    We report NuSTAR observations of a sample of six X-ray weak broad absorption line (BAL) quasars. These targets, at z = 0.148-1.223, are among the optically brightest and most luminous BAL quasars known at z 330 times weaker than...... expected for typical quasars. Our results from a pilot NuSTAR study of two low-redshift BAL quasars, a Chandra stacking analysis of a sample of high-redshift BAL quasars, and a NuSTAR spectral analysis of the local BAL quasar Mrk 231 have already suggested the existence of intrinsically X-ray weak BAL...... quasars, i.e., quasars not emitting X-rays at the level expected from their optical/UV emission. The aim of the current program is to extend the search for such extraordinary objects. Three of the six new targets are weakly detected by NuSTAR with ≲ 45 counts in the 3-24 keV band, and the other three...

  15. Valence-to-core-detected X-ray absorption spectroscopy

    DEFF Research Database (Denmark)

    Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper

    2014-01-01

    X-ray absorption spectroscopy (XAS) can provide detailed insight into the electronic and geometric structures of transition-metal active sites in metalloproteins and chemical catalysts. However, standard XAS spectra inherently represent an average contribution from the entire coordination...... environment with limited ligand selectivity. To address this limitation, we have investigated the enhancement of XAS features using valence-to-core (VtC)-detected XAS, whereby XAS spectra are measured by monitoring fluorescence from valence-to-core X-ray emission (VtC XES) events. VtC emission corresponds...... to transitions from filled ligand orbitals to the metal 1s core hole, with distinct energetic shifts for ligands of differing ionization potentials. VtC-detected XAS data were obtained from multiple valence emission features for a series of well-characterized Mn model compounds; taken together, these data...

  16. Combined optic system based on polycapillary X-ray optics and single-bounce monocapillary optics for focusing X-rays from a conventional laboratory X-ray source

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Xuepeng; Liu, Zhiguo [The Key Laboratory of Beam Technology and Materials Modification of the Ministry of Education, Beijing Normal University, Beijing 100875 (China); College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China); Beijing Radiation Center, Beijing 100875 (China); Sun, Tianxi, E-mail: stx@bnu.edu.cn [The Key Laboratory of Beam Technology and Materials Modification of the Ministry of Education, Beijing Normal University, Beijing 100875 (China); College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China); Beijing Radiation Center, Beijing 100875 (China); Yi, Longtao; Sun, Weiyuan; Li, Fangzuo; Jiang, Bowen [The Key Laboratory of Beam Technology and Materials Modification of the Ministry of Education, Beijing Normal University, Beijing 100875 (China); College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China); Beijing Radiation Center, Beijing 100875 (China); Ma, Yongzhong [Center for Disease Control and Prevention of Beijing, Beijing 100013 (China); Ding, Xunliang [The Key Laboratory of Beam Technology and Materials Modification of the Ministry of Education, Beijing Normal University, Beijing 100875 (China); College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875 (China); Beijing Radiation Center, Beijing 100875 (China)

    2015-12-01

    Two combined optic systems based on polycapillary X-ray optics and single-bounce monocapillary optics (SBMO) were designed for focusing the X-rays from a conventional laboratory X-ray source. One was based on a polycapillary focusing X-ray lens (PFXRL) and a single-bounce ellipsoidal capillary (SBEC), in which the output focal spot with the size of tens of micrometers of the PFXRL was used as the “virtual” X-ray source for the SBEC. The other system was based on a polycapillary parallel X-ray lens (PPXRL) and a single-bounce parabolic capillary (SBPC), in which the PPXRL transformed the divergent X-ray beam from an X-ray source into a quasi-parallel X-ray beam with the divergence of sever milliradians as the incident illumination of the SBPC. The experiment results showed that the combined optic systems based on PFXRL and SBEC with a Mo rotating anode X-ray generator with the focal spot with a diameter of 300 μm could obtain a focal spot with the total gain of 14,300 and focal spot size of 37.4 μm, and the combined optic systems based on PPXRL and SBPC with the same X-ray source mentioned above could acquire a focal spot with the total gain of 580 and focal spot size of 58.3 μm, respectively. The two combined optic systems have potential applications in micro X-ray diffraction, micro X-ray fluorescence, micro X-ray absorption near edge structure, full field X-ray microscopes and so on.

  17. Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Jacob W.; Lam, Royce K.; Saykally, Richard J., E-mail: saykally@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Shih, Orion [National Synchrotron Radiation Research Center, Hsinchu 30076, Taiwan (China); Rizzuto, Anthony M. [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Prendergast, David [The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-08-28

    Nitrate and nitrite ions are of considerable interest, both for their widespread use in commercial and research contexts and because of their central role in the global nitrogen cycle. The chemistry of atmospheric aerosols, wherein nitrate is abundant, has been found to depend on the interfacial behavior of ionic species. The interfacial behavior of ions is determined largely by their hydration properties; consequently, the study of the hydration and interfacial behavior of nitrate and nitrite comprises a significant field of study. In this work, we describe the study of aqueous solutions of sodium nitrate and nitrite via X-ray absorption spectroscopy (XAS), interpreted in light of first-principles density functional theory electronic structure calculations. Experimental and calculated spectra of the nitrogen K-edge XA spectra of bulk solutions exhibit a large 3.7 eV shift between the XA spectra of nitrate and nitrite resulting from greater stabilization of the nitrogen 1s energy level in nitrate. A similar shift is not observed in the oxygen K-edge XA spectra of NO{sub 3}{sup −} and NO{sub 2}{sup −}. The hydration properties of nitrate and nitrite are found to be similar, with both anions exhibiting a similar propensity towards ion pairing.

  18. Time-dependent nonequilibrium soft x-ray response during a spin crossover

    Science.gov (United States)

    van Veenendaal, Michel

    2018-03-01

    A theoretical framework is developed for better understanding the time-dependent soft-x-ray response of dissipative quantum many-body systems. It is shown how x-ray absorption and resonant inelastic x-ray scattering (RIXS) at transition-metal L edges can provide insight into ultrafast intersystem crossings of importance for energy conversion, ultrafast magnetism, and catalysis. The photoinduced doublet-to-quartet spin crossover on cobalt in Fe-Co Prussian blue analogs is used as a model system to demonstrate how the x-ray response is affected by the nonequilibrium dynamics on a femtosecond time scale. Changes in local spin and symmetry and the underlying mechanism are reflected in strong broadenings, a collapse of clear selection rules during the intersystem crossing, fluctuations in the isotropic branching ratio in x-ray absorption, crystal-field collapse and/or oscillations, and time-dependent anti-Stokes processes in RIXS.

  19. Doped holes in edge-shared CuO.sub.2./sub. chains and the dynamic spectral weght transfer in X-ray absorption spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Hu, Z.; Drechsler, S.L.; Málek, Jiří; Rosner, H.; Neudert, R.; Knupper, M.; Golden, M. S.; Fink, J.; Karpinski, J.; Kaindl, G.

    2002-01-01

    Roč. 59, č. 1 (2002), s. 135-141 ISSN 0295-5075 Institutional research plan: CEZ:AV0Z1010914 Keywords : X-ray absorption spectra * strongly correlated electron systems * heavy fermions * many-electron systems Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.360, year: 2002

  20. Oxygen, Neon, and Iron X-Ray Absorption in the Local Interstellar Medium

    Science.gov (United States)

    Gatuzz, Efrain; Garcia, Javier; Kallman, Timothy R.; Mendoza, Claudio

    2016-01-01

    We present a detailed study of X-ray absorption in the local interstellar medium by analyzing the X-ray spectra of 24 galactic sources obtained with the Chandra High Energy Transmission Grating Spectrometer and the XMM-Newton Reflection Grating Spectrometer. Methods. By modeling the continuum with a simple broken power-law and by implementing the new ISMabs X-ray absorption model, we have estimated the total H, O, Ne, and Fe column densities towards the observed sources. Results. We have determined the absorbing material distribution as a function of source distance and galactic latitude longitude. Conclusions. Direct estimates of the fractions of neutrally, singly, and doubly ionized species of O, Ne, and Fe reveal the dominance of the cold component, thus indicating an overall low degree of ionization. Our results are expected to be sensitive to the model used to describe the continuum in all sources.

  1. Final Report on Small Particle Speciation for Forensics Analysis by Soft X-ray Scanning Transmission X-ray Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Pacold, J. I. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Altman, A. B. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Donald, S B [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Dai, Z. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Davisson, M. L. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Holliday, K S [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Knight, K. B. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Kristo, M. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Minasian, S. G. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Nelson, A J [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Tyliszczak, T [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Booth, C. H. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Shuh, D. K. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2016-09-30

    Materials of interest for nuclear forensic science are often highly heterogeneous, containing complex mixtures of actinide compounds in a wide variety of matrices. Scanning transmission X-ray microscopy (STXM) is ideally suited to study such materials, as it can be used to chemically image specimens by acquiring X-ray absorption near-edge spectroscopy (XANES) data with 25 nm spatial resolution. In particular, STXM in the soft X-ray synchrotron radiation regime (approximately 120 – 2000 eV) can collect spectroscopic information from the actinides and light elements in a single experiment. Thus, STXM combines the chemical sensitivity of X-ray absorption spectroscopy with high spatial resolution in a single non-destructive characterization method. This report describes the application of STXM to a broad range of nuclear materials. Where possible, the spectroscopic images obtained by STXM are compared with information derived from other analytical methods, and used to make inferences about the process history of each material. STXM measurements can yield information including the morphology of a sample, “elemental maps” showing the spatial distribution of major chemical constituents, and XANES spectra from localized regions of a sample, which may show spatial variations in chemical composition.

  2. Lifetime-broadening-suppressed X-ray absorption spectrum of β-YbAlB4 deduced from Yb 3d → 2p resonant X-ray emission spectroscopy

    International Nuclear Information System (INIS)

    Kawamura, Naomi; Mizumaki, Masaichiro; Kanai, Noriko; Hayashi, Hisashi; Matsuda, Yasuhiro H.; Kuga, Kentaro; Nakatsuji, Satoru; Watanabe, Shinji

    2017-01-01

    In this work, the Yb 3d → 2p (Yb Lα 1,2 ) resonant X-ray emission spectrum of β-YbAlB 4 was acquired using excitation energies around the Yb L 3 -edge, at 2 K. Subsequently, the lifetime-broadening-suppressed (LBS) X-ray absorption structure (XAS) spectrum was obtained using the SIM-RIXS program. This spectrum was found to exhibit clearly resolved pre-edge and shoulder structures. Resonant Lα 1 emission spectra were well reproduced from LBS-XAS profiles over wide ranges of excitation and emission energies. In contrast, noticeable discrepancies appeared between the experimental and simulated Lα 2 emission spectra, suggesting an effect resulting from M 4 M 5 O 1 Coster-Kronig transitions. LBS-XAS, in conjunction with partial fluorescence yield (PFY) XAS and transmission XAS, determined a value for the Yb valence (v) in β-YbAlB 4 of 2.76 ± 0.08 at 2 K. Despite this relatively large uncertainty in v, each method provided a consistent variation in valence (δv) as the temperature was raised from 2 to 280 K: 0.060 ± 0.004 (LBS-XAS), 0.061 ± 0.005 (PFY-XAS) and 0.058 ± 0.007 (transmission XAS). The smaller δv associated with LBS-XAS demonstrates the greater precision of this method. (author)

  3. Synchrotron x-ray studies of the keel of the short-spined sea urchin lytechinus variegatus: absorption microtomography (microCT) and small beam diffraction mapping

    International Nuclear Information System (INIS)

    Stock, S.R.; Barss, J.; Dahl, T.; Veis, A.; Almer, J.D.; De Carlo, F.

    2003-01-01

    In sea urchin teeth, the keel plays an important structural role, and this paper reports results of microstructural characterization of the keel of Lytechinus variegatus using two noninvasive synchrotron x-ray techniques: x-ray absorption microtomography (microCT) and x-ray diffraction mapping. MicroCT with 14 keV x-rays mapped the spatial distribution of mineral at the 1.3 microm level in a millimeter-sized fragment of a mature portion of the keel. Two rows of low absorption channels (i.e., primary channels) slightly less than 10 microm in diameter were found running linearly from the flange to the base of the keel and parallel to its sides. The primary channels paralleled the oral edge of the keel, and the microCT slices revealed a planar secondary channel leading from each primary channel to the side of the keel. The primary and secondary channels were more or less coplanar and may correspond to the soft tissue between plates of the carinar process. Transmission x-ray diffraction with 80.8 keV x-rays and a 0.1 mm beam mapped the distribution of calcite crystal orientations and the composition Ca(1-x)Mg(x)CO(3) of the calcite. Unlike the variable Mg concentration and highly curved prisms found in the keel of Paracentrotus lividus, a constant Mg content (x = 0.13) and relatively little prism curvature was found in the keel of Lytechinus variegatus.

  4. Multi-energy soft-x-ray technique for impurity transport measurements in the fusion plasma edge

    International Nuclear Information System (INIS)

    Clayton, D J; Tritz, K; Stutman, D; Finkenthal, M; Kumar, D; Kaye, S M; LeBlanc, B P; Paul, S; Sabbagh, S A

    2012-01-01

    A new diagnostic technique was developed to produce high-resolution impurity transport measurements of the steep-gradient edge of fusion plasmas. Perturbative impurity transport measurements were performed for the first time in the NSTX plasma edge (r/a ∼ 0.6 to the SOL) with short neon gas puffs, and the resulting line and continuum emission was measured with the new edge multi-energy soft-x-ray (ME-SXR) diagnostic. Neon transport is modeled with the radial impurity transport code STRAHL and the resulting x-ray emission is computed using the ADAS atomic database. The radial transport coefficient profiles D(r) and v(r), and the particle flux from the gas puff Φ(t), are the free parameters in this model and are varied to find the best fit to experimental x-ray emissivity measurements, with bolometry used to constrain the impurity source. Initial experiments were successful and results were consistent with previous measurements of core impurity transport and neoclassical transport calculations. New diagnostic tools will be implemented on NSTX-U to further improve these transport measurements. (paper)

  5. Absorption of aluminium X-ray lines in a laser created gold plasma

    International Nuclear Information System (INIS)

    Combis, P.; Busquet, M.; Louis-Jacquet, M.

    1986-04-01

    We have studied the absorption of aluminium X-ray lines through a gold plasma by focusing a high intensity laser-beam onto a specific target. Absorption in the wavelength range of 5 to 7 A has been evidenced and measured for Aluminium resonance lines

  6. Redox chemistry of a binary transition metal oxide (AB2O4): a study of the Cu(2+)/Cu(0) and Fe(3+)/Fe(0) interconversions observed upon lithiation in a CuFe2O4 battery using X-ray absorption spectroscopy.

    Science.gov (United States)

    Cama, Christina A; Pelliccione, Christopher J; Brady, Alexander B; Li, Jing; Stach, Eric A; Wang, Jiajun; Wang, Jun; Takeuchi, Esther S; Takeuchi, Kenneth J; Marschilok, Amy C

    2016-06-22

    Copper ferrite, CuFe2O4, is a promising candidate for application as a high energy electrode material in lithium based batteries. Mechanistic insight on the electrochemical reduction and oxidation processes was gained through the first X-ray absorption spectroscopic study of lithiation and delithiation of CuFe2O4. A phase pure tetragonal CuFe2O4 material was prepared and characterized using laboratory and synchrotron X-ray diffraction, Raman spectroscopy, and transmission electron microscopy. Ex situ X-ray absorption spectroscopy (XAS) measurements were used to study the battery redox processes at the Fe and Cu K-edges, using X-ray absorption near-edge structure (XANES), extended X-ray absorption fine structure (EXAFS), and transmission X-ray microscopy (TXM) spectroscopies. EXAFS analysis showed upon discharge, an initial conversion of 50% of the copper(ii) to copper metal positioned outside of the spinel structure, followed by a migration of tetrahedral iron(iii) cations to octahedral positions previously occupied by copper(ii). Upon charging to 3.5 V, the copper metal remained in the metallic state, while iron metal oxidation to iron(iii) was achieved. The results provide new mechanistic insight regarding the evolution of the local coordination environments at the iron and copper centers upon discharging and charging.

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

    Directory of Open Access Journals (Sweden)

    J. Just

    2017-12-01

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

  8. Multi-Absorber Transition-Edge Sensors for X-Ray Astronomy Applications

    Science.gov (United States)

    Smith, S. J.; Adams, J. S.; Bandler, S. R.; Busch, S. E.; Chervenak, J. A.; Eckart, M. E.; Ewin, A. J.; Finkbeiner, F. M.; Kelley, R. L.; Kelly, D. P.; hide

    2012-01-01

    We are developing multi-absorber Transition-Edge Sensors (TESs) for applications in x-ray astronomy. These position-sensitive devices consist of multiple x-ray absorbers each with a different thermal coupling to a single readout TES. Heat diffusion between the absorbers and the TES gives rise to a characteristic pulse shape corresponding to each absorber element and enables position discrimination. The development of these detectors is motivated by a desire to maximize focal plane arrays with the fewest number of readout channels. In this contribution we report on the first results from devices consisting of nine) 65 X 65 sq. microns Au x-ray absorbers) 5 microns thick. These are coupled to a single 35 X 35 sq. microns Mo/Au bilayer TES. These devices have demonstrated full-width-half-maximum (FWHM) energy resolution of 2.1 eV at 1.5 keV) 2.5 eV at 5.9 keV and 3.3 eV at 8 keV. This is coupled with position discrimination from pulse shape over the same energy range. We use a finite-element model to reproduce the measured pulse shapes and investigate the detector non-linearity with energy) which impacts on the devices position sensitivity and energy resolution.

  9. Applications of x ray absorption fine structure to the in situ study of the effect of cobalt in nickel hydrous oxide electrodes for fuel cells and rechargeable batteries

    Science.gov (United States)

    Kim, Sunghyun; Tryk, Donald A.; Scherson, Daniel A.; Antonio, Mark R.

    1993-01-01

    Electronic and structural aspects of composite nickel-cobalt hydrous oxides have been examined in alkaline solutions using in situ X-ray absorption fine structure (XAFS). The results obtained have indicated that cobalt in this material is present as cobaltic ions regardless of the oxidation state of nickel in the lattice. Furthermore, careful analysis of the Co K-edge Extended X-ray absorption fine structure data reveals that the co-electrodeposition procedure generates a single phase, mixed metal hydrous oxide, in which cobaltic ions occupy nickel sites in the NiO2 sheet-like layers and not two intermixed phases each consisting of a single metal hydrous oxide.

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

    International Nuclear Information System (INIS)

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

    1992-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1992-01-01

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

  12. Soft x-ray resonant magnetic powder diffraction on PrNiO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Staub, U [Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); GarcIa-Fernandez, M [Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Mulders, A M [Department of Applied Physics, Curtin University of Technology, GPO Box U1987, Perth WA 6845 (Australia); Bodenthin, Y [Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); MartInez-Lope, M J [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain); Alonso, J A [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, E-28049 Madrid (Spain)

    2007-03-07

    We report on the first soft x-ray resonant powder diffraction experiments performed at the Ni L{sub 2,3} edges of PrNiO{sub 3}. The temperature, polarization and energy dependence of the (1/2 0 1/2) reflection indicates a magnetic origin for the signal. This experiment demonstrates that x-ray resonant magnetic powder diffraction can be relatively easily performed in the soft x-ray regime due to the very large enhancement factors at the absorption edges. Such experiments allow us to extract important information on the electronic states of the d shell. Similar results can be anticipated from orbital reflections measured in a powder. (fast track communication)

  13. Many-body effects on the x-ray spectra of metals

    International Nuclear Information System (INIS)

    Satpathy, S.S.

    1982-01-01

    The effects of band structure, of a solid surface, of temperature, and of disorder on the many-electron x-ray spectra of metals are evaluated in a change-of-mean-field approximation using a one-dimensional nearest-neighbor tight-binding model of a metal. The x-ray spectral shapes are determined by both the band structure and the final-state interactions. The effect of the band being non-free-electron-like is not felt at the x-ray threshold, but away from it such effects are noticeable. When the core hole is created at the surface, the spectra at the edge exhibit a Nozieres-de Dominicis-type singularity with the appropriate surface phase-shifts. At energies away from the edge, the one-particle effects are prominent with the x-ray emission and absorption spectra closely reflecting the local one-electron density of states. The recoil spectrum of a Fermi sea at a non-zero temperature has less asymmetry than the zero-temperature case. It was found that at ordinary temperatures the reduction of the asymmetry due to the thermal distribution of one-electron states is not very significant. Finally, using a one-dimensional Anderson model, the effect of lattice disorder on the x-ray absorption spectra is studied for the first time. There are two effects: (1) the strong infrared divergence peak is gradually quenched as disorder is increased, and (2) the threshold is broadened because the threshold energies for absorption at different sites in the crystal depend on the varying local lattice environment. It is proposed that the x-ray spectra may be useful as a tool for studying the degree of electron localization in disordered many-electron systems

  14. Soft X-ray absorption spectra of aqueous salt solutions with highly charged cations in liquid microjets

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Craig P.; Uejio, Janel S.; Duffin, Andrew M.; Drisdell, Walter S.; Smith, Jared D.; Saykally, Richard J.

    2010-03-11

    X-ray absorption spectra of 1M aqueous solutions of indium (III) chloride, yttrium (III) bromide, lanthanum (III) chloride, tin (IV) chloride and chromium (III) chloride have been measured at the oxygen K-edge. Relatively minor changes are observed in the spectra compared to that of pure water. SnCl{sub 4} and CrCl{sub 3} exhibit a new onset feature which is attributed to formation of hydroxide or other complex molecules in the solution. At higher energy, only relatively minor, but salt-specific changes in the spectra occur. The small magnitude of the observed spectral changes is ascribed to offsetting perturbations by the cations and anions.

  15. A new term 'Jzeff' derived from measured total attenuation coefficients of photons near the absorption edges of some compounds

    International Nuclear Information System (INIS)

    Polat, Recep; Icelli, Orhan

    2010-01-01

    In order to determine the effect of XAFS (X-ray absorption fine structure) on J zeff , we have measured μ/ρ values of compounds, which are determined by the mixture rule or the independent atomic model. Also, we want to obtain both XAFS effect and non-applicability or applicability of mixture rule. The most crucial finding in this study is that measurement of the effective atomic number is not appropriate near the absorption edge and the effective atomic number is affected by near the absorption edge. The results obtained have been compared with theoretical values. Also, the objective of this study is to show that there is a term 'J zeff ' between effective atomic numbers and absorption jump factor.

  16. Sub-micron Hard X-ray Fluorescence Imaging of Synthetic Elements

    Science.gov (United States)

    Jensen, Mark P.; Aryal, Baikuntha P.; Gorman-Lewis, Drew; Paunesku, Tatjana; Lai, Barry; Vogt, Stefan; Woloschak, Gayle E.

    2013-01-01

    Synchrotron-based X-ray fluorescence microscopy (SXFM) using hard X-rays focused into sub-micron spots is a powerful technique for elemental quantification and mapping, as well as microspectroscopic measurement such as μ-XANES (X-ray absorption near edge structure). We have used SXFM to image and simultaneously quantify the transuranic element plutonium at the L3 or L2 edge as well as lighter biologically essential elements in individual rat pheochromocytoma (PC12) cells after exposure to the long-lived plutonium isotope 242Pu. Elemental maps reveal that plutonium localizes principally in the cytoplasm of the cells and avoids the cell nucleus, which is marked by the highest concentrations of phosphorus and zinc, under the conditions of our experiments. The minimum detection limit under typical acquisition conditions for an average 202 μm2 cell is 1.4 fg Pu/cell or 2.9 × 10−20 moles Pu/μm2, which is similar to the detection limit of K-edge SXFM of transition metals at 10 keV. Copper electron microscopy grids were used to avoid interference from gold X-ray emissions, but traces of strontium present in naturally occurring calcium can still interfere with plutonium detection using its Lα X-ray emission. PMID:22444530

  17. Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.

    Science.gov (United States)

    Van Kuiken, Benjamin E; Valiev, Marat; Daifuku, Stephanie L; Bannan, Caitlin; Strader, Matthew L; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of Ru(II) and Ru(III) complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6](4-) and Ru(II) polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5M(II)-CN-Ru(III)(NH3)5](-) (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

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

    Science.gov (United States)

    Lee, Jay Min

    1990-08-01

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

  19. Simultaneous X-ray, ultraviolet, and optical observations of the BL Lacertae object PKS 2155-304

    International Nuclear Information System (INIS)

    Treves, A.; Morini, M.; Chiappetti, L.; Fabian, A.; Falomo, R.

    1989-01-01

    A series of observations at optical, UV, and X-ray frequencies of PKS 2155-304, one of the brightest BL Lac objects is reported. Spectral fits given for various epochs show that the medium energy data are well fitted by single power laws plus absorption, with energy index between 1.5 and 2. Marginal evidence for an absorption edge at about 7 keV is found, as is evidence for some spectral depression at about 1 keV. This may be modeled with an edge at 660 + or - 26 eV with optical depth tau = 1.8 + or - 0.2. Energy distributions on several occasions are reconstructed, and the optical, UV, and X-ray intensities are found to be correlated in all cases but one. The variability amplitudes decrease and the time scales increase with decreasing frequency. These results indicate a synchrotron origin for the X-rays and distinct but connected emission regions for the X-ray, UV, and optical bands. 46 refs

  20. K-edge Radiography and applications to Cultural Heritage

    OpenAIRE

    Albertin, Fauzia

    2011-01-01

    The present work of thesis is focused on application of X-ray K-edge technique to paintings. This technique allows one to achieve a topographic map of a pigment on the whole surface of the painting. The digital acquisition of radiographic images by using monochromatic X-ray beams allows to take advantage of the sharp rise of X-ray absorption coefficient of the elements, the K-edge discontinuity. Working at different energies, bracketing the K-edge peak, allows recognition ...

  1. Annealing induced atomic rearrangements on (Ga,In) (N,As) probed by hard X-ray photoelectron spectroscopy and X-ray absorption fine structure.

    Science.gov (United States)

    Ishikawa, Fumitaro; Higashi, Kotaro; Fuyuno, Satoshi; Morifuji, Masato; Kondow, Masahiko; Trampert, Achim

    2018-04-13

    We study the effects of annealing on (Ga 0.64 ,In 0.36 ) (N 0.045 ,As 0.955 ) using hard X-ray photoelectron spectroscopy and X-ray absorption fine structure measurements. We observed surface oxidation and termination of the N-As bond defects caused by the annealing process. Specifically, we observed a characteristic chemical shift towards lower binding energies in the photoelectron spectra related to In. This phenomenon appears to be caused by the atomic arrangement, which produces increased In-N bond configurations within the matrix, as indicated by the X-ray absorption fine structure measurements. The reduction in the binding energies of group-III In, which occurs concomitantly with the atomic rearrangements of the matrix, causes the differences in the electronic properties of the system before and after annealing.

  2. A reaction cell for ambient pressure soft x-ray absorption spectroscopy

    Science.gov (United States)

    Castán-Guerrero, C.; Krizmancic, D.; Bonanni, V.; Edla, R.; Deluisa, A.; Salvador, F.; Rossi, G.; Panaccione, G.; Torelli, P.

    2018-05-01

    We present a new experimental setup for performing X-ray Absorption Spectroscopy (XAS) in the soft X-ray range at ambient pressure. The ambient pressure XAS setup is fully compatible with the ultra high vacuum environment of a synchrotron radiation spectroscopy beamline end station by means of ultrathin Si3N4 membranes acting as windows for the X-ray beam and seal of the atmospheric sample environment. The XAS detection is performed in total electron yield (TEY) mode by probing the drain current from the sample with a picoammeter. The high signal/noise ratio achievable in the TEY mode, combined with a continuous scanning of the X-ray energies, makes it possible recording XAS spectra in a few seconds. The first results show the performance of this setup to record fast XAS spectra from sample surfaces exposed at atmospheric pressure, even in the case of highly insulating samples. The use of a permanent magnet inside the reaction cell enables the measurement of X-ray magnetic circular dichroism at ambient pressure.

  3. Nanostructure of protective rust layer on weathering steel examined using synchrotron radiation x-rays

    International Nuclear Information System (INIS)

    Yamashita, Masato; Uchida, Hitoshi; Konishi, Hiroyuki; Mizuki, Jun'ichiro

    2004-01-01

    The X-ray absorption fine structure (XAFS) spectrum of pure goethite around the Fe K absorption edge and that of the protective rust layer formed on weathering steel exposed for 17 years in an atmospheric environment around the Cr K edge, have been examined using synchrotron radiation X-rays. It was found that the rust layer on the weathering steel mainly consisted of Cr-goethite. By examining the fine structure at the Cr K edge and the Fe K edge, we concluded that Cr 3+ in the rust layer is coordinated with O 2- and is positioned in the double chains of vacant sites in the network of FeO 3 (OH) 3 octahedra in the goethite crystal. This Cr 3+ site indicates that the protective effect of the rust layer is due to the dense aggregation of fine crystals of Cr-goethite with cation selectivity. (author)

  4. Identification of resonant x-ray Raman scattering using SR- and conventional TXRF

    International Nuclear Information System (INIS)

    Zhu, Q.; Burrow, B.; Baur, K.; Brennan, S.; Pianetta, P.

    2000-01-01

    Analyzing and control the surface contamination are important steps in the processing of integrated circuits. The need for using non-destructive analysis techniques either as laboratory or in-line inspection tools has increased dramatically in the past. Total reflection x-ray fluorescence (TXRF) spectroscopy is one of the best choices to fill such needs. Earlier works have established the phenomenon of resonant x-ray Raman scattering with excitation energy very close to the Si-K absorption edge (1.74 keV). In this work, similar phenomena are identified in W-silicide and GaAs substrate with the excitation of W-Lβ 9.67 keV) line, a choice of x-ray source for almost all the conventional TXRF systems nowadays. The observation of the resonant Raman peak is clearly the result of close proximity of W-L and As-K absorption edges to the excitation energy. Synchrotron TXRF measurements are performed by tuning the excitation energy. The resonant Raman peak shifts accordingly with the excitation energy, along with the drastic change of its intensity below and above the absorption edge of W-L or As-K in the respective samples. The current analysis provides new perspective for analyzing W- and As-containing samples, which suggests Raman background correction in conventional TXRF with W-Lβ excitation. (author)

  5. Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution

    DEFF Research Database (Denmark)

    Jiao, Yishuo; Adams, Bernhard W.; Dohn, Asmus Ougaard

    2017-01-01

    Ultrafast X-ray absorption spectroscopy is applied to study the conversion of longitudinal to transverse phonons in aqueous solution. Permanganate solutes serve as X-ray probe molecules that permit the measurement of the conversion of 13.5 GHz, longitudinal phonons to 27 GHz, transverse phonons...

  6. Phase-dependent absorption features in X-ray spectra of X-ray Dim Isolated Neutron Stars

    Science.gov (United States)

    Borghese, A.; Rea, N.; Coti Zelati, F.; Turolla, R.; Tiengo, A.; Zane, S.

    2017-12-01

    A detailed phase-resolved spectroscopy of archival XMM-Newton observations of X-ray Dim Isolated Neutron Stars (XDINSs) led to the discovery of narrow and strongly phase-dependent absorption features in two of these sources. The first was discovered in the X-ray spectrum of RX J0720.4-3125, followed by a new possible candidate in RX J1308.6+2127. Both spectral lines have similar properties: they are detected for only ˜ 20% of the rotational cycle and appear to be stable over the timespan covered by the observations. We performed Monte Carlo simulations to test the significance of these phase-variable features and in both cases the outcome has confirmed the detection with a confidence level > 4.6σ. Because of the narrow width and the strong dependence on the pulsar rotational phase, the most likely interpretation for these spectral features is in terms of resonant proton cyclotron absorption scattering in a confined high-B structure close to the stellar surface. Within the framework of this interpretation, our results provide evidence for deviations from a pure dipole magnetic field on small scales for highly magnetized neutron stars and support the proposed scenario of XDINSs being aged magnetars, with a strong non-dipolar crustal B-field component.

  7. Phonon-mediated superconducting transition-edge sensor X-ray detectors for use in astronomy

    Science.gov (United States)

    Leman, Steven W.; Martinez-Galarce, Dennis S.; Brink, Paul L.; Cabrera, Blas; Castle, Joseph P.; Morse, Kathleen; Stern, Robert A.; Tomada, Astrid

    2004-09-01

    Superconducting Transition-Edge Sensors (TESs) are generating a great deal of interest in the areas of x-ray astrophysics and space science, particularly to develop them as large-array, imaging x-ray spectrometers. We are developing a novel concept that is based on position-sensitive macro-pixels placing TESs on the backside of a silicon or germanium absorber. Each x-ray absorbed will be position (X/δX and Y/δY ~ 100) and energy (E/δE ~ 1000) resolved via four distributed TES readouts. In the future, combining such macropixels with advances in multiplexing could lead to 30 by 30 arrays of close-packed macro-pixels equivalent to imaging instruments of 10 megapixels or more. We report on our progress to date and discuss its application to a plausible solar satellite mission and plans for future development.

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

    International Nuclear Information System (INIS)

    Willey, T; Willey, T

    2004-01-01

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

  9. Investigation of electronic states of infinite-layer SrFeO2 epitaxial thin films by X-ray photoemission and absorption spectroscopies

    International Nuclear Information System (INIS)

    Chikamatsu, Akira; Matsuyama, Toshiya; Hirose, Yasushi; Kumigashira, Hiroshi; Oshima, Masaharu; Hasegawa, Tetsuya

    2012-01-01

    Highlights: ► Electronic states of infinite-layer SrFeO 2 films have been experimentally observed. ► Fe 3d states have higher densities of states in the valence-band region. ► Three peaks derived from Fe 3d states were observed in the conduction-band region. ► Indirect bandgap value was determined to be 1.3 eV. - Abstract: We investigated the electronic states of a single-crystal SrFeO 2 epitaxial thin film in the valence-band and conduction-band regions using synchrotron-radiation X-ray photoemission and absorption spectroscopies. Fe 2p–3d resonant photoemission measurements revealed that the Fe 3d states have higher densities of states at binding energies of 3–5 eV and 5–8.5 eV in the valence-band region. The O K-edge X-ray absorption spectrum exhibited three peaks in the Fe 3d-derived conduction band hybridized with O 2p states; these can be assigned to Fe 3d xy , 3d xz + 3d yz , and 3d x 2 –y 2 . In addition, the indirect bandgap value of the SrFeO 2 film was determined to be 1.3 eV by transmission and absorption spectroscopies.

  10. X-ray absorption study at the Mg and O K edges of ultrathin MgO epilayers on Ag(001)

    International Nuclear Information System (INIS)

    Luches, P.; D'Addato, S.; Valeri, S.; Groppo, E.; Prestipino, C.; Lamberti, C.; Boscherini, F.

    2004-01-01

    We determined the local atomic structure of MgO epilayers on Ag(001) by means of polarization-dependent x-ray absorption spectroscopy measurements at the Mg and O K edges. A quantitative analysis of the data in the extended energy range has been performed using multiple scattering simulations. We found that, even in the ultrathin limit, the local structure of the films is rocksalt and we obtained a quantitative evaluation of the average in-plane and out-of-plane film strain at the different thicknesses investigated. An in-plane compressive strain, due to lattice mismatch with the Ag substrate, is clearly present for the 3 ML film. The out-of-plane lattice constant is found to be expanded, in agreement with the expected behavior for a tetragonal distortion of the unit cell. This growth-induced strain is gradually released with increasing thickness and it is almost completely relaxed at 20 ML. Any significant intermixing with the Ag substrate can be ruled out. An expansion of the interplanar distance at the MgO-Ag interface is detected and its sign and magnitude are found to be in agreement with recent ab initio simulations. This work provides previously unavailable input for modeling the physical properties of the system and supports the hypothesis that the different electronic properties of MgO films on Ag(001) are not related to structural or compositional differences at the ultrathin limit

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

    Science.gov (United States)

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

    2017-09-01

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

  12. X rays and condensed matter

    International Nuclear Information System (INIS)

    Daillant, J.

    1997-01-01

    After a historical review of the discovery and study of X rays, the various interaction processes between X rays and matter are described: Thomson scattering, Compton scattering, X-photon absorption through photoelectric effect, and magnetic scattering. X ray sources such as the European Synchrotron Radiation Facility (ESRF) are described. The various X-ray applications are presented: imagery such as X tomography, X microscopy, phase contrast; X-ray photoelectron spectroscopy and X-ray absorption spectroscopy; X-ray scattering and diffraction techniques

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

    NARCIS (Netherlands)

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

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

  14. 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.

  15. Fluorescence x-ray absorption fine structure studies of Fe-Ni-S and Fe-Ni-Si melts to 1600 K

    Science.gov (United States)

    Manghnani, M. H.; Hong, X.; Balogh, J.; Amulele, G.; Sekar, M.; Newville, M.

    2008-04-01

    We report NiK -edge fluorescence x-ray absorption fine structure spectra (XAFS) for Fe0.75Ni0.05S0.20 and Fe0.75Ni0.05Si0.20 ternary alloys from room temperature up to 1600 K. A high-temperature furnace designed for these studies incorporates two x-ray transparent windows and enables both a vertical orientation of the molten sample and a wide opening angle, so that XAFS can be measured in the fluorescence mode with a detector at 90° with respect to the incident x-ray beam. An analysis of the Ni XAFS data for these two alloys indicates different local structural environments for Ni in Fe0.75Ni0.05S0.20 and Fe0.75Ni0.05Si0.20 melts, with more Ni-Si coordination than Ni-S coordination persisting from room temperature through melting. These results suggest that light elements such as S and Si may impact the structural and chemical properties of Fe-Ni alloys with a composition similar to the earth’s core.

  16. Synchrotron X-ray micro-beam studies of ancient Egyptian make-up

    International Nuclear Information System (INIS)

    Martinetto, P.; Anne, M.; Dooryhee, E.; Drakopoulos, M.; Dubus, M.; Salomon, J.; Simionovici, A.; Walter, Ph.

    2001-01-01

    Vases full of make-up are most often present in the burial furniture of Egyptian tombs dated from the pharaonic period. The powdered cosmetics made of isolated grains are analysed to identify their trace element signature. From this signature we identify the provenance of the mineral ingredients in the make-up and we observe different impurities in products, which have been demonstrated as synthetic substances by previous works. Focused X-ray micro-beam (2x5 μm 2 ) is successively tuned at 11 keV, below the L III absorption edge of Pb, and 31.8 keV for global characterisation of the metal impurities. The fluorescence signal integrated over each single grain is detected against the X-ray micro-diffraction pattern collected in transmission with a bi-dimensional detector. Furthermore, for galena grains rich in Zn, the XANES signal at the K-absorption edge of Zn shows its immediate nearest-neighbour environment

  17. Synchrotron X-ray micro-beam studies of ancient Egyptian make-up

    Energy Technology Data Exchange (ETDEWEB)

    Martinetto, P; Anne, M; Dooryhee, E; Drakopoulos, M; Dubus, M; Salomon, J; Simionovici, A; Walter, Ph

    2001-07-01

    Vases full of make-up are most often present in the burial furniture of Egyptian tombs dated from the pharaonic period. The powdered cosmetics made of isolated grains are analysed to identify their trace element signature. From this signature we identify the provenance of the mineral ingredients in the make-up and we observe different impurities in products, which have been demonstrated as synthetic substances by previous works. Focused X-ray micro-beam (2x5 {mu}m{sup 2}) is successively tuned at 11 keV, below the L{sub III} absorption edge of Pb, and 31.8 keV for global characterisation of the metal impurities. The fluorescence signal integrated over each single grain is detected against the X-ray micro-diffraction pattern collected in transmission with a bi-dimensional detector. Furthermore, for galena grains rich in Zn, the XANES signal at the K-absorption edge of Zn shows its immediate nearest-neighbour environment.

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

    International Nuclear Information System (INIS)

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

    2005-01-01

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

  19. Detection of nanocrystallinity by X-ray absorption spectroscopy in thin film transition metal/rare-earth atom, elemental and complex oxides

    International Nuclear Information System (INIS)

    Edge, L.F.; Schlom, D.G.; Stemmer, S.; Lucovsky, G.; Luning, J.

    2006-01-01

    Nanocrystallinity has been detected in the X-ray absorption spectra of transition metal and rare-earth oxides by (i) removal of d-state degeneracies in the (a) Ti and Sc L 3 spectra of TiO 2 and LaScO 3 , respectively, and (b) O K 1 spectra of Zr(Hf)O 2 , Y 2 O 3 , LaScO 3 and LaAlO 3 , and by the (ii) detection of the O-atom vacancy in the O K 1 edge ZrO 2 -Y 2 O 3 alloys. Spectroscopic detection is more sensitive than X-ray diffraction with a limit of ∼2 nm as compared to >5 mm. Other example includes detection of ZrO 2 nanocrystallinity in phase-separated Zr(Hf) silicate alloys

  20. Probing single magnon excitations in Sr₂IrO₄ using O K-edge resonant inelastic x-ray scattering.

    Science.gov (United States)

    Liu, X; Dean, M P M; Liu, J; Chiuzbăian, S G; Jaouen, N; Nicolaou, A; Yin, W G; Rayan Serrao, C; Ramesh, R; Ding, H; Hill, J P

    2015-05-27

    Resonant inelastic x-ray scattering (RIXS) at the L-edge of transition metal elements is now commonly used to probe single magnon excitations. Here we show that single magnon excitations can also be measured with RIXS at the K-edge of the surrounding ligand atoms when the center heavy metal elements have strong spin-orbit coupling. This is demonstrated with oxygen K-edge RIXS experiments on the perovskite Sr2IrO4, where low energy peaks from single magnon excitations were observed. This new application of RIXS has excellent potential to be applied to a wide range of magnetic systems based on heavy elements, for which the L-edge RIXS energy resolution in the hard x-ray region is usually poor.

  1. Functional characterization of planar sensors with active edges using laser and X-ray beam scans

    International Nuclear Information System (INIS)

    Povoli, M.; Bagolini, A.; Boscardin, M.; Dalla Betta, G.-F.; Giacomini, G.; Hasi, J.; Oh, A.; Zorzi, N.

    2013-01-01

    We report on the functional characterization of planar sensors with active edges fabricated at Fondazione Bruno Kessler (FBK), Trento, Italy. The measurements here reported were performed by means of laser and X-ray beam scans mainly focusing on the signal efficiency of the edge region of the devices. Results are very encouraging and show very good sensitivity up to few microns away from the device physical edge

  2. Functional characterization of planar sensors with active edges using laser and X-ray beam scans

    Energy Technology Data Exchange (ETDEWEB)

    Povoli, M., E-mail: povoli@disi.unitn.it [Dipartimento di Ingegneria e Scienza dell' Informazione, Università di Trento, Via Sommarive, 14, I-38123 Povo di Trento (Italy); INFN, Sezione di Padova (Gruppo Collegato di Trento),Via Sommarive, 14, I-38123 Povo di Trento (Italy); Bagolini, A.; Boscardin, M. [Fondazione Bruno Kessler, Centro per i Materiali e i Microsistemi (FBK-CMM), Via Sommarive, 18, I-38123 Povo di Trento (Italy); Dalla Betta, G.-F. [Dipartimento di Ingegneria e Scienza dell' Informazione, Università di Trento, Via Sommarive, 14, I-38123 Povo di Trento (Italy); INFN, Sezione di Padova (Gruppo Collegato di Trento),Via Sommarive, 14, I-38123 Povo di Trento (Italy); Giacomini, G. [Fondazione Bruno Kessler, Centro per i Materiali e i Microsistemi (FBK-CMM), Via Sommarive, 18, I-38123 Povo di Trento (Italy); Hasi, J. [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025-7015 (United States); Oh, A. [The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); Zorzi, N. [Fondazione Bruno Kessler, Centro per i Materiali e i Microsistemi (FBK-CMM), Via Sommarive, 18, I-38123 Povo di Trento (Italy)

    2013-08-01

    We report on the functional characterization of planar sensors with active edges fabricated at Fondazione Bruno Kessler (FBK), Trento, Italy. The measurements here reported were performed by means of laser and X-ray beam scans mainly focusing on the signal efficiency of the edge region of the devices. Results are very encouraging and show very good sensitivity up to few microns away from the device physical edge.

  3. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory.

    Science.gov (United States)

    Derricotte, Wallace D; Evangelista, Francesco A

    2015-06-14

    Orthogonality constrained density functional theory (OCDFT) [F. A. Evangelista, P. Shushkov and J. C. Tully, J. Phys. Chem. A, 2013, 117, 7378] is a variational time-independent approach for the computation of electronic excited states. In this work we extend OCDFT to compute core-excited states and generalize the original formalism to determine multiple excited states. Benchmark computations on a set of 13 small molecules and 40 excited states show that unshifted OCDFT/B3LYP excitation energies have a mean absolute error of 1.0 eV. Contrary to time-dependent DFT, OCDFT excitation energies for first- and second-row elements are computed with near-uniform accuracy. OCDFT core excitation energies are insensitive to the choice of the functional and the amount of Hartree-Fock exchange. We show that OCDFT is a powerful tool for the assignment of X-ray absorption spectra of large molecules by simulating the gas-phase near-edge spectrum of adenine and thymine.

  4. X-ray Raman spectroscopy of lithium-ion battery electrolyte solutions in a flow cell.

    Science.gov (United States)

    Ketenoglu, Didem; Spiekermann, Georg; Harder, Manuel; Oz, Erdinc; Koz, Cevriye; Yagci, Mehmet C; Yilmaz, Eda; Yin, Zhong; Sahle, Christoph J; Detlefs, Blanka; Yavaş, Hasan

    2018-03-01

    The effects of varying LiPF 6 salt concentration and the presence of lithium bis(oxalate)borate additive on the electronic structure of commonly used lithium-ion battery electrolyte solvents (ethylene carbonate-dimethyl carbonate and propylene carbonate) have been investigated. X-ray Raman scattering spectroscopy (a non-resonant inelastic X-ray scattering method) was utilized together with a closed-circle flow cell. Carbon and oxygen K-edges provide characteristic information on the electronic structure of the electrolyte solutions, which are sensitive to local chemistry. Higher Li + ion concentration in the solvent manifests itself as a blue-shift of both the π* feature in the carbon edge and the carbonyl π* feature in the oxygen edge. While these oxygen K-edge results agree with previous soft X-ray absorption studies on LiBF 4 salt concentration in propylene carbonate, carbon K-edge spectra reveal a shift in energy, which can be explained with differing ionic conductivities of the electrolyte solutions.

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  6. [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

  7. X-ray absorption spectroscopy of CuO.sub.2./sub. chains

    Czech Academy of Sciences Publication Activity Database

    Drechsler, S.L.; Hu, Z.; Málek, Jiří; Rosner, H.; Neudert, R.; Knupfer, M.; Golden, M. S.; Fink, J.

    2003-01-01

    Roč. 131, 3/4 (2003), s. 369-373 ISSN 0022-2291 Institutional research plan: CEZ:AV0Z1010914 Keywords : X-ray absorption spectroscopy * exact diagonalization techniques Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.171, year: 2003

  8. Detecting edges in the X-ray surface brightness of galaxy clusters

    Science.gov (United States)

    Sanders, J. S.; Fabian, A. C.; Russell, H. R.; Walker, S. A.; Blundell, K. M.

    2016-08-01

    The effects of many physical processes in the intracluster medium of galaxy clusters imprint themselves in X-ray surface brightness images. It is therefore important to choose optimal methods for extracting information from and enhancing the interpretability of such images. We describe in detail a gradient filtering edge detection method that we previously applied to images of the Centaurus cluster of galaxies. The Gaussian gradient filter measures the gradient in the surface brightness distribution on particular spatial scales. We apply this filter on different scales to Chandra X-ray observatory images of two clusters with active galactic nucleus feedback, the Perseus cluster and M 87, and a merging system, A 3667. By combining filtered images on different scales using radial filters spectacular images of the edges in a cluster are produced. We describe how to assess the significance of features in filtered images. We find the gradient filtering technique to have significant advantages for detecting many kinds of features compared to other analysis techniques, such as unsharp masking. Filtering cluster images in this way in a hard energy band allows shocks to be detected.

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

    International Nuclear Information System (INIS)

    Farges, F.; Calas, G.

    1991-01-01

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

  10. Tin Valence and Local Environments in Silicate Glasses as Determined From X-ray Absorption Spectroscopy

    International Nuclear Information System (INIS)

    McKeown, D.; Buechele, A.; Gan, H.; Pegg, I.

    2008-01-01

    X-ray absorption spectroscopy (XAS) was used to characterize the tin (Sn) environments in four borosilicate glass nuclear waste formulations, two silicate float glasses, and three potassium aluminosilicate glasses. Sn K-edge XAS data of most glasses investigated indicate Sn4+O6 units with average Sn-O distances near 2.03 Angstroms. XAS data for a float glass fabricated under reducing conditions show a mixture of Sn4+O6 and Sn2+O4 sites. XAS data for three glasses indicate Sn-Sn distances ranging from 3.43 to 3.53 Angstroms, that suggest Sn4+O6 units linking with each other, while the 4.96 Angstroms Sn-Sn distance for one waste glass suggests clustering of unlinked Sn4+O6 units.

  11. Platform development of x-ray absorption-based temperature measurements above 100-eV on the OMEGA laser

    Science.gov (United States)

    Workman, Jonathan; Keiter, P.; Tierney, T.; Tierney, H.; Belle, K.; Magelssen, G.; Peterson, R.; Fryer, C.; Comley, A.; Taylor, M.

    2007-11-01

    Experiments were performed on the OMEGA laser system at the University of Rochester to measure radiation temperature in hohlraum-heated foams. Using x-ray absorption spectroscopy in the 3-6-keV x-ray range allows temperature determination in the range of 50-200-eV. Uranium, bismuth and gold M-shell x-ray emission were used as broadband backlighters. Backlighter absorption through heated chlorinated foam and scandium tracers were used to determine temperatures. The development of this technique in the temperature range of 100-200-eV will be used for platform development of future NIF experiments. We will present time-integrated and time-resolved measurements of x-ray emission from the backlighter materials as well as absorption measurements trough the heated tracer materials. We will also present future directions in the development of this platform.

  12. Medieval glass from the Cathedral in Paderborn: a comparative study using X-ray absorption spectroscopy, X-ray fluorescence, and inductively coupled laser ablation mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Hormes, J. [University of Saskatchewan, Canadian Light Source Inc., Saskatoon, SK (Canada); Louisiana State University, CAMD, Baton Rouge, LA (United States); Roy, A.; Bovenkamp, G.L. [Louisiana State University, CAMD, Baton Rouge, LA (United States); Simon, K. [University of Goettingen, Geochemistry, Centre for Geosciences, Goettingen (Germany); Kim, C.Y. [University of Saskatchewan, Canadian Light Source Inc., Saskatoon, SK (Canada); Boerste, N. [Faculty for Theology Paderborn, Paderborn (Germany); Gai, S. [LWL - Archaeologie fuer Westfalen, Muenster (Germany)

    2013-04-15

    We have investigated four stained glass samples recovered from an archaeological excavation at the Cathedral in Paderborn (Germany) between 1978 and 1980. On two of the samples there are parts of paintings. Concentrations of major elements were determined using two independent techniques: LA-ICP-MS (a UV laser ablation microsampler combined with an inductively coupled plasma mass spectrometer) and synchrotron radiation X-ray excited X-ray fluorescence (SR-XRF). The SR-XRF data were quantified by using the program package PyMCA developed by the software group of the ESRF in Grenoble. Significant differences were found between the concentrations determined by the two techniques that can be explained by concentration gradients near the surface of the glasses caused, for example, by corrosion/leaching processes and the different surface sensitivities of the applied techniques. For several of the elements that were detected in the glass and in the colour pigments used for the paintings X-ray absorption near edge structure (XANES) spectra were recorded in order to determine the chemical speciation of the elements of interest. As was expected, most elements in the glass were found as oxides in their most stable form. Two notable exceptions were observed: titanium was not found as rutile - the most stable form of TiO{sub 2} - but in the form of anatase, and lead was not found in one defined chemical state but as a complex mixture of oxide, sulphate, and other compounds. (orig.)

  13. 1s2p resonant inelastic x-ray scattering in a-Fe2O3

    NARCIS (Netherlands)

    Caliebe, W.A.; Kao, C.-C.; Hastings, J.B.; Taguchi, M.; Kotani, A.; Uozumi, T.; Groot, F.M.F. de

    1998-01-01

    We report experimental and theoretical results on the Fe K edge x-ray absorption spectrum and 1s2p resonant inelastic x-ray scattering (RIXS) spectra in a-Fe2O3 . The results are interpreted using an FeO6^9- cluster model with intra-atomic multiplet coupling and interatomic covalency

  14. In-Line Phase-Contrast X-ray Imaging and Tomography for Materials Science.

    Science.gov (United States)

    Mayo, Sheridan C; Stevenson, Andrew W; Wilkins, Stephen W

    2012-05-24

    X-ray phase-contrast imaging and tomography make use of the refraction of X-rays by the sample in image formation. This provides considerable additional information in the image compared to conventional X-ray imaging methods, which rely solely on X-ray absorption by the sample. Phase-contrast imaging highlights edges and internal boundaries of a sample and is thus complementary to absorption contrast, which is more sensitive to the bulk of the sample. Phase-contrast can also be used to image low-density materials, which do not absorb X-rays sufficiently to form a conventional X-ray image. In the context of materials science, X-ray phase-contrast imaging and tomography have particular value in the 2D and 3D characterization of low-density materials, the detection of cracks and voids and the analysis of composites and multiphase materials where the different components have similar X-ray attenuation coefficients. Here we review the use of phase-contrast imaging and tomography for a wide variety of materials science characterization problems using both synchrotron and laboratory sources and further demonstrate the particular benefits of phase contrast in the laboratory setting with a series of case studies.

  15. In situ X-ray probing reveals fingerprints of surface platinum oxide.

    Science.gov (United States)

    Friebel, Daniel; Miller, Daniel J; O'Grady, Christopher P; Anniyev, Toyli; Bargar, John; Bergmann, Uwe; Ogasawara, Hirohito; Wikfeldt, Kjartan Thor; Pettersson, Lars G M; Nilsson, Anders

    2011-01-07

    In situ X-ray absorption spectroscopy (XAS) at the Pt L(3) edge is a useful probe for Pt-O interactions at polymer electrolyte membrane fuel cell (PEMFC) cathodes. We show that XAS using the high energy resolution fluorescence detection (HERFD) mode, applied to a well-defined monolayer Pt/Rh(111) sample where the bulk penetrating hard X-rays probe only surface Pt atoms, provides a unique sensitivity to structure and chemical bonding at the Pt-electrolyte interface. Ab initio multiple-scattering calculations using the FEFF code and complementary extended X-ray absorption fine structure (EXAFS) results indicate that the commonly observed large increase of the white-line at high electrochemical potentials on PEMFC cathodes originates from platinum oxide formation, whereas previously proposed chemisorbed oxygen-containing species merely give rise to subtle spectral changes.

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

    Science.gov (United States)

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

    2008-07-01

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

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

  18. Chemical shift of Mn and Cr K-edges in X-ray absorption ...

    Indian Academy of Sciences (India)

    particularly on Mn and Cr compounds (Ghatikar et al 1977;. Padalia and Nayak 1977; ... conventional X-ray sources and hence may lack reliability. 2. Experimental ..... with the result obtained by Hinge et al (2011) for Cu com- pounds and is ... Chem. 84 2200. Nietubyc R, Sobczak E and Attenkofer K E 2001 J. Alloys Compd.

  19. Exotic sources of x-rays for iodine K-edge angiography

    International Nuclear Information System (INIS)

    Carr, R.

    1993-08-01

    Digital Subtractive Angiography (DSA) has been performed to image human coronary arteries using wiggler radiation from electron storage rings. The significant medical promise of this procedure motivates the development of smaller and less costly x-ray sources. Several exotic sources are candidates for consideration, using effects such as Cherenkov, channeling, coherent bremsstrahlung, laser backscattering, microundulator, parametric, Smith-Purcell, and transition radiation. In this work we present an analysis of these effects as possible sources of intense x-rays at the iodine K-edge at 33.169 key. The criteria we use are energy, efficiency, flux, optical properties, and technical realizability. For each of the techniques, we find that they suffer either from low flux, a low energy cutoff, target materials heating, too high electron beam energy requirement, optical mismatch to angiography, or a combination of these. We conclude that the foreseeable state-of-the-art favors a compact storage ring design

  20. Study of soft X-ray energy spectra from gas-puff Z-pinch plasma

    International Nuclear Information System (INIS)

    Zou Xiaobing; Wang Xinxin; Zhang Guixin; Han Min; Luo Chengmu

    2006-01-01

    A ROSS-FILTER-PIN spectrometer in the spectral range of 0.28 keV-1.56 keV was developed to study the soft X-ray radiation emitted from gas-puff Z-pinch plasma. It is composed of five channels covering the energy interval of interest without gaps. Soft X-ray spectral energy cuts were determined by the L absorption edges of selected filter elements (K absorption edges being used for light filter elements), and the optimum thickness of filter material was designed using computer code. To minimize the residual sensitivity outside the sensitivity range of each channel, element of the first filter was added into the second filter of all the Ross pair. To diminish the area of each filter, PIN detector with small sensitive area of 1 mm 2 was adopted for the spectrometer. A filter with small area is easy to fabricate and would be helpful to withstand the Z-pinch discharge shock wave. With this ROSS-FILTER-PIN spectrometer, the energy spectra of soft X-ray from a small gas-puff Z-pinch were investigated, and the correlation between the soft X-ray yield and the plasma implosion state was also studied. (authors)

  1. Differential X-ray phase-contrast imaging with a grating interferometer using a laboratory X-ray micro-focus tube

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Kwon-Ha; Ryu, Jong-Hyun; Jung, Chang-Won [Wonkwang University School of Medicine, Iksan (Korea, Republic of); Ryu, Cheol-Woo; Kim, Young-Jo; Kwon, Young-Man [Jeonbuk Technopark, Iksan (Korea, Republic of); Park, Mi-Ran; Cho, Seung-Ryong [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of); Chon, Kwon-Su [Catholic University of Daegu, Gyeongsan (Korea, Republic of)

    2014-12-15

    X-ray phase-contrast imaging can provide images with much greater soft-tissue contrast than conventional absorption-based images. In this paper, we describe differential X-ray phase-contrast images of insect specimens that were obtained using a grating-based Talbot interferometer and a laboratory X-ray source with a spot size of a few tens of micrometers. We developed the interferometer on the basis of the wavelength, periods, and height of the gratings; the field of view depends on the size of the grating, considering the refractive index of the specimen. The phase-contrast images were acquired using phase-stepping methods. The phase contrast imaging provided a significantly enhanced soft-tissue contrast compared with the attenuation data. The contour of the sample was clearly visible because the refraction from the edges of the object was strong in the differential phase-contrast image. Our results demonstrate that a grating-based Talbot interferometer with a conventional X-ray tube may be attractive as an X-ray imaging system for generating phase images. X-ray phase imaging obviously has sufficient potential and is expected to soon be a great tool for medical diagnostics.

  2. Differential X-ray phase-contrast imaging with a grating interferometer using a laboratory X-ray micro-focus tube

    International Nuclear Information System (INIS)

    Yoon, Kwon-Ha; Ryu, Jong-Hyun; Jung, Chang-Won; Ryu, Cheol-Woo; Kim, Young-Jo; Kwon, Young-Man; Park, Mi-Ran; Cho, Seung-Ryong; Chon, Kwon-Su

    2014-01-01

    X-ray phase-contrast imaging can provide images with much greater soft-tissue contrast than conventional absorption-based images. In this paper, we describe differential X-ray phase-contrast images of insect specimens that were obtained using a grating-based Talbot interferometer and a laboratory X-ray source with a spot size of a few tens of micrometers. We developed the interferometer on the basis of the wavelength, periods, and height of the gratings; the field of view depends on the size of the grating, considering the refractive index of the specimen. The phase-contrast images were acquired using phase-stepping methods. The phase contrast imaging provided a significantly enhanced soft-tissue contrast compared with the attenuation data. The contour of the sample was clearly visible because the refraction from the edges of the object was strong in the differential phase-contrast image. Our results demonstrate that a grating-based Talbot interferometer with a conventional X-ray tube may be attractive as an X-ray imaging system for generating phase images. X-ray phase imaging obviously has sufficient potential and is expected to soon be a great tool for medical diagnostics

  3. RESONANT MAGNETIC-X-RAY SCATTERING FROM MIXED-VALENCE TMSE

    NARCIS (Netherlands)

    MCWHAN, DB; ISAACS, ED; CARRA, P; SHAPIRO, SM; THOLE, BT; HOSHINO, S

    1993-01-01

    The mixed-valent compound TmSe has been studied in its antiferromagnetic state (T x-ray scattering. The (003) magnetic reflection shows two peaks as a function of incident energy corresponding to the L(III) absorption edges of its Tm2+ and Tm2+ configurations. This

  4. Recent trends of projection X-ray microscopy in Japan

    Energy Technology Data Exchange (ETDEWEB)

    Yada, K. [Tohken CO., LTD. 2-27-7 Tamagawa Chofu, Tokyo 182-0025 (Japan)], E-mail: kyada@tohken.co.jp

    2009-08-15

    Recent activities of projection X-ray microscopy in Japan are reviewed. 1) By employing high brightness Schottky electron gun, resolution of 0.1 {mu}m is realized by Tohken CO. group and some application examples are shown. 2) Deblurring of Fresnel diffracted image formed by synchrotron orbital radiation (SOR) X-rays is successfully tried by Chiba University group. Remarkable Fresnel fringes appearing at HeLa cell are mostly reconstructed by an iteration method. 3) Element analysis is carried out by Meiji University group utilizing absorption-edge characteristics between two kinds of X-ray targets without X-ray spectrometer. Actually, Cu and Ni targets are used with an inter-changeable system for elemental analysis of Fe{sub 2}O{sub 3} particles and iron component in a mosquito larva.

  5. Resonance magnetic x-ray scattering study of erbium

    DEFF Research Database (Denmark)

    Sanyal, M.K.; Gibbs, D.; Bohr, J.

    1994-01-01

    The magnetic phases of erbium have been studied by resonance x-ray-scattering techniques. When the incident x-ray energy is tuned near the L(III) absorption edge, large resonant enhancements of the magnetic scattering are observed above 18 K. We have measured the energy and polarization dependence...... of this magnetic scattering and analyzed it using a simple model based on electric dipole and quadrupole transitions among atomic orbitals. The line shapes can be fitted to a magnetic structure combining both c-axis-modulated and basal-plane components. Below 18 K, we have observed unusual behavior of the magnetic...

  6. K- and L-edge X-ray absorption spectrum calculations of closed-shell carbon, silicon, germanium, and sulfur compounds using damped four-component density functional response theory.

    Science.gov (United States)

    Fransson, Thomas; Burdakova, Daria; Norman, Patrick

    2016-05-21

    X-ray absorption spectra of carbon, silicon, germanium, and sulfur compounds have been investigated by means of damped four-component density functional response theory. It is demonstrated that a reliable description of relativistic effects is obtained at both K- and L-edges. Notably, an excellent agreement with experimental results is obtained for L2,3-spectra-with spin-orbit effects well accounted for-also in cases when the experimental intensity ratio deviates from the statistical one of 2 : 1. The theoretical results are consistent with calculations using standard response theory as well as recently reported real-time propagation methods in time-dependent density functional theory, and the virtues of different approaches are discussed. As compared to silane and silicon tetrachloride, an anomalous error in the absolute energy is reported for the L2,3-spectrum of silicon tetrafluoride, amounting to an additional spectral shift of ∼1 eV. This anomaly is also observed for other exchange-correlation functionals, but it is seen neither at other silicon edges nor at the carbon K-edge of fluorine derivatives of ethene. Considering the series of molecules SiH4-XFX with X = 1, 2, 3, 4, a gradual divergence from interpolated experimental ionization potentials is observed at the level of Kohn-Sham density functional theory (DFT), and to a smaller extent with the use of Hartree-Fock. This anomalous error is thus attributed partly to difficulties in correctly emulating the electronic structure effects imposed by the very electronegative fluorines, and partly due to inconsistencies in the spurious electron self-repulsion in DFT. Substitution with one, or possibly two, fluorine atoms is estimated to yield small enough errors to allow for reliable interpretations and predictions of L2,3-spectra of more complex and extended silicon-based systems.

  7. Development of Compact Soft X-ray Source Based on Laser Undulator

    CERN Document Server

    Kuroda, Ryunosuke; Minamiguchi, S; Saitô, T; Ueyama, D; Washio, Masakazu

    2004-01-01

    A compact soft X-ray source is required in various research fields such as material and biological science. The laser undulator based on backward Compton scattering has been developed as a compact soft X-ray source for the biological observation at Waseda University. It is performed in a water window region (250eV - 500 eV) using the interaction between 1047 nm Nd:YLF laser and 4 MeV high quality electron beam generated from rf gun system. The range of energy in the water window region has K-shell absorption edges of Oxygen, Carbon and Nitrogen, which mainly constitute of living body. Since the absorption coefficient of water is much smaller than the protein’s coefficient in this range, a dehydration of the specimens is not necessary. As a preliminary experiment, about 300 eV X-ray generation was carried out. As next step, soft X-ray optics with zone plate was proposed for Soft X-ray microscopy. In this conference, we will report details and results of the experiment.

  8. Analysis of the direct x-ray absorption noise in phosphor-coupled CMOS detectors

    International Nuclear Information System (INIS)

    Han, Jong Chul; Yun, Seung Man; Kim, Ho Kyung; Cunningham, Ian; Achterkirchen, Thorsten

    2009-01-01

    It is known that the indirect conversion detectors have an NPS (noise power spectrum), which decreases with the spatial frequency, and the direct conversion detector have a nearly constant NPS with the spatial frequency (or white NPS). This explains that when a significant amount of x rays are not absorbed in the phosphor layer, then the additional absorption of x-rays in the semiconductor layers (or the photodiodes) with their white noise contributions degrades the total NPS performance. From the fact, we investigated how the direct x-ray affects CMOS detectors in terms of NPS and DQE (detective quantum efficiency)

  9. 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.

  10. 3D elemental sensitive imaging using transmission X-ray microscopy.

    Science.gov (United States)

    Liu, Yijin; Meirer, Florian; Wang, Junyue; Requena, Guillermo; Williams, Phillip; Nelson, Johanna; Mehta, Apurva; Andrews, Joy C; Pianetta, Piero

    2012-09-01

    Determination of the heterogeneous distribution of metals in alloy/battery/catalyst and biological materials is critical to fully characterize and/or evaluate the functionality of the materials. Using synchrotron-based transmission x-ray microscopy (TXM), it is now feasible to perform nanoscale-resolution imaging over a wide X-ray energy range covering the absorption edges of many elements; combining elemental sensitive imaging with determination of sample morphology. We present an efficient and reliable methodology to perform 3D elemental sensitive imaging with excellent sample penetration (tens of microns) using hard X-ray TXM. A sample of an Al-Si piston alloy is used to demonstrate the capability of the proposed method.

  11. X-ray absorption and resonant photoelectron spectroscopy of epitaxial Fe-doped SrTiO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Koehl, Annemarie; Lenser, Christian; Xu, Chencheng; Wicklein, Sebastian; Dittmann, Regina [Peter Gruenberg Institut 7, Forschungszentrum Juelich GmbH (Germany); Kajewski, Dariusz; Kubacki, Jurek; Szade, Jacek [A.Chelkowski Institute of Physics, University of Silesia, Katowic (Poland)

    2012-07-01

    In recent years resistive switching in transition metal oxides received a lot of research interest due to the proposed application as non-volatile data memory. SrTiO{sub 3} serves as a model system for the investigation of resistive switching due to the valency change mechanism. Frequently, slightly Fe doping is used, as it has shown to improve the switching properties. The focus of this study is the effect of Fe-doping of SrTiO{sub 3} in thin epitaxial films. Thin film samples with Fe concentration of 2 at.% and 5 at.% were prepared by pulsed laser deposition at varying substrate temperatures. The surface morphology of the films is studied with AFM. X-ray absorption spectroscopy is performed in total-electron and auger-electron yield offering different probing depths. Significant variations of the Fe-L edge between bulk and interface as well as after annealing are observed and discussed in terms of integration into the lattice and evolution of secondary phases. Resonant photoelectron spectroscopy at the absorption edge of Ti, O and Fe was used to determine the spectral contributions to the valence band. Most noteworthy we find significant spectral weight above the valence band, which can be attributed to Fe-states.

  12. High Pressure X-ray Absorption Studies on Correlated-Electron Systems

    International Nuclear Information System (INIS)

    Cornelius, Andrew L.

    2016-01-01

    This project used high pressure to alter the electron-electron and electron-lattice interactions in rare earth and actinide compounds. Knowledge of these properties is the starting points for a first-principles understanding of electronic and electronically related macroscopic properties. The research focused on a systematic study of x-ray absorption measurements on rare earth and actinide compounds.

  13. Spectral dependence of point defect production by x rays in RbBr

    International Nuclear Information System (INIS)

    Brown, F.C.; Heald, S.M.; Jiang, D.; Brewe, D.L.; Kim, K.H.; Stern, E.A.

    1999-01-01

    F-center formation by monochromatic x rays has been studied above and below the bromine and rubidium K-absorption edges in crystals of RbBr. The x-ray beam from a double silicon crystal monochromator on an undulator at the Advanced Photon Source was used to produce these point defects, which were detected by a sensitive laser-induced luminescence method. Experiments were carried out over a wide range of monochromatic x-ray intensity, with emphasis on the nearly linear initial slope of defect formation with exposure. No significant increase in F-center formation efficiency was found upon crossing the bromine K edge, which indicates that additional Auger-cascade mechanisms do not appreciably add to the usual multiple ionization electron-hole recombination processes known to generate point defects. copyright 1999 The American Physical Society

  14. A theoretical model predicting the intensity of emitted light per unit of x-ray exposure in radiographic screens

    Energy Technology Data Exchange (ETDEWEB)

    Tsoukos, S; Kateris, A; Kalivas, N; Spyrou, G; Panayiotakis, G [Department of Medical Physics, School of Medicine, University of Patras, 265 00 pAtras (Greece); Kandarakis, I; Gavouras, D [Department of Medical Instrumentation Technology, Technological Educational Institution of Athens (Greece)

    1999-12-31

    A theoretical model predicting the intensity of light emitted by x-ray imaging phosphor screens per unit of area and time over incident x-ray flux (absolute efficiency) was developed. The model takes into account : A) the structure of the screens which consists of luminescent grains embedded in a binding matrix. B) the direct deposition of energy by x-ray absorption effects.. C) the re-absorption of K fluorescence characteristic x-rays produced when the x-ray energy exceeds the energy of the K absorption edge of the phosphor material. To test the model a set of (Gd,La)2O2S:Tb phosphor screens was prepared by sedimentation in the laboratory. Experimental absolute efficiency data were obtained at x-ray tube voltage range from 40 to 160 kVp. The coincidence between experimental and theoretical results were satisfactory. (authors) 7 refs., 4 figs.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-06-30

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

  16. Local 3d Electronic Structures of Co-Based Complexes with Medicinal Molecules Probed by Soft X-ray Absorption

    Science.gov (United States)

    Yamagami, Kohei; Fujiwara, Hidenori; Imada, Shin; Kadono, Toshiharu; Yamanaka, Keisuke; Muro, Takayuki; Tanaka, Arata; Itai, Takuma; Yoshinari, Nobuto; Konno, Takumi; Sekiyama, Akira

    2017-07-01

    We have examined the local 3d electronic structures of Co-Au multinuclear complexes with the medicinal molecules d-penicillaminate (d-pen) [Co{Au(PPh3)(d-pen)}2]ClO4 and [Co3{Au3(tdme)(d-pen)3}2] by Co L2,3-edge soft X-ray absorption (XAS) spectroscopy, where PPh3 denotes triphenylphosphine and tdme stands for 1,1,1-tris[(diphenylphosphino)methyl]ethane. The Co L2,3-edge XAS spectra indicate the localized ionic 3d electronic states in both materials. The experimental spectra are well explained by spectral simulation for a localized Co ion under ligand fields with the full multiplet theory, which verifies that the ions are in the low-spin Co3+ state in the former compound and in the high-spin Co2+ state in the latter.

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

    International Nuclear Information System (INIS)

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

    1983-01-01

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

  18. Mechanisms of mercury removal by biochars produced from different feedstocks determined using X-ray absorption spectroscopy

    International Nuclear Information System (INIS)

    Liu, Peng; Ptacek, Carol J.; Blowes, David W.; Landis, Richard C.

    2016-01-01

    Highlights: • Dissolved Hg decreases by >90% with high-T biochars (600 and 700 °C). • Elevated SO 4 2− (up to 1000 mg L −1 ) is released from manure-derived biochar. • XRF results indicate Hg is distributed heterogeneously throughout biochar particles. • S XANES indicates presence of reduced and oxidized S species in biochar. • Hg EXAFS indicate Hg is bound to S atoms in biochar particle when S content is high. - Abstract: Thirty-six biochars produced from distinct feedstocks at different temperatures were evaluated for their potential to remove mercury (Hg) from aqueous solution at environmentally relevant concentrations. Concentrations of total Hg (THg) decreased by >90% in batch systems containing biochars produced at 600 and 700 °C and by 40–90% for biochars produced at 300 °C. Elevated concentrations of SO 4 2− (up to 1000 mg L −1 ) were observed in solutions mixed with manure-based biochars. Sulfur X-ray absorption near edge structure (XANES) analyses indicate the presence of both reduced and oxidized S species in both unwashed and washed biochars. Sulfur XANES spectra obtained from biochars with adsorbed Hg were similar to those of washed biochars. Micro-X-ray fluorescence mapping results indicate that Hg was heterogeneously distributed across biochar particles. Extended X-ray absorption fine structure modeling indicates Hg was bound to S in biochars with high S content and to O and Cl in biochars with low S content. The predominant mechanisms of Hg removal are likely the formation of chemical bonds between Hg and various functional groups on the biochar. This investigation provides information on the effectiveness and mechanisms of Hg removal that is critical for evaluating biochar applications for stabilization of Hg in surface water, groundwater, soils, and sediments.

  19. Mechanisms of mercury removal by biochars produced from different feedstocks determined using X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Peng [Department of Earth and Environmental Sciences, University of Waterloo, 200 University Ave. W., Waterloo, ON N2L 3G1 (Canada); Ptacek, Carol J., E-mail: ptacek@uwaterloo.ca [Department of Earth and Environmental Sciences, University of Waterloo, 200 University Ave. W., Waterloo, ON N2L 3G1 (Canada); Blowes, David W. [Department of Earth and Environmental Sciences, University of Waterloo, 200 University Ave. W., Waterloo, ON N2L 3G1 (Canada); Landis, Richard C. [E I. du Pont de Nemours and Company, 974 Centre Road, Wilmington, DE 19805 (United States)

    2016-05-05

    Highlights: • Dissolved Hg decreases by >90% with high-T biochars (600 and 700 °C). • Elevated SO{sub 4}{sup 2−} (up to 1000 mg L{sup −1}) is released from manure-derived biochar. • XRF results indicate Hg is distributed heterogeneously throughout biochar particles. • S XANES indicates presence of reduced and oxidized S species in biochar. • Hg EXAFS indicate Hg is bound to S atoms in biochar particle when S content is high. - Abstract: Thirty-six biochars produced from distinct feedstocks at different temperatures were evaluated for their potential to remove mercury (Hg) from aqueous solution at environmentally relevant concentrations. Concentrations of total Hg (THg) decreased by >90% in batch systems containing biochars produced at 600 and 700 °C and by 40–90% for biochars produced at 300 °C. Elevated concentrations of SO{sub 4}{sup 2−} (up to 1000 mg L{sup −1}) were observed in solutions mixed with manure-based biochars. Sulfur X-ray absorption near edge structure (XANES) analyses indicate the presence of both reduced and oxidized S species in both unwashed and washed biochars. Sulfur XANES spectra obtained from biochars with adsorbed Hg were similar to those of washed biochars. Micro-X-ray fluorescence mapping results indicate that Hg was heterogeneously distributed across biochar particles. Extended X-ray absorption fine structure modeling indicates Hg was bound to S in biochars with high S content and to O and Cl in biochars with low S content. The predominant mechanisms of Hg removal are likely the formation of chemical bonds between Hg and various functional groups on the biochar. This investigation provides information on the effectiveness and mechanisms of Hg removal that is critical for evaluating biochar applications for stabilization of Hg in surface water, groundwater, soils, and sediments.

  20. Glancing angle x-ray studies of oxide films

    International Nuclear Information System (INIS)

    Davenport, A.J.; Isaacs, H.S.

    1989-01-01

    High brightness synchrotron radiation incident at glancing angles has been used to study inhibiting species present in low concentrations in oxide films on aluminum. Glancing incident angle fluorescence measurements give surface-sensitive information on the valence state of elements from the shape of the x-ray absorption edge. Angle-resolved measurements show the depth distribution of the species present. 15 refs., 4 figs

  1. Boron Doped diamond films as electron donors in photovoltaics: An X-ray absorption and hard X-ray photoemission study

    Energy Technology Data Exchange (ETDEWEB)

    Kapilashrami, M.; Zegkinoglou, I. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of Wisconsin Madison, Madison, Wisconsin 53706 (United States); Conti, G.; Nemšák, S.; Conlon, C. S.; Fadley, C. S. [Department of Physics, University of California, Davis, California 95616 (United States); Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Törndahl, T.; Fjällström, V. [Ångström Solar Center, Uppsala University, Box 534, SE-751 21 Uppsala (Sweden); Lischner, J. [Department of Physics, University of California, Berkeley, California 94720 (United States); Louie, Steven G. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Hamers, R. J.; Zhang, L. [Department of Chemistry, University of Wisconsin Madison, Madison, Wisconsin 53706 (United States); Guo, J.-H. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Himpsel, F. J., E-mail: fhimpsel@wisc.edu [Department of Physics, University of Wisconsin Madison, Madison, Wisconsin 53706 (United States)

    2014-10-14

    Highly boron-doped diamond films are investigated for their potential as transparent electron donors in solar cells. Specifically, the valence band offset between a diamond film (as electron donor) and Cu(In,Ga)Se₂ (CIGS) as light absorber is determined by a combination of soft X-ray absorption spectroscopy and hard X-ray photoelectron spectroscopy, which is more depth-penetrating than standard soft X-ray photoelectron spectroscopy. In addition, a theoretical analysis of the valence band is performed, based on GW quasiparticle band calculations. The valence band offset is found to be small: VBO=VBM{sub CIGS} – VBM{sub diamond}=0.3 eV±0.1 eV at the CIGS/Diamond interface and 0.0 eV±0.1 eV from CIGS to bulk diamond. These results provide a promising starting point for optimizing the band offset by choosing absorber materials with a slightly lower valence band maximum.

  2. Electronic structure and x-ray spectroscopy of Cu2MnAl1-xGax

    Science.gov (United States)

    Rai, D. P.; Ekuma, C. E.; Boochani, A.; Solaymani, S.; Thapa, R. K.

    2018-04-01

    We explore the electronic and related properties of Cu2MnAl1-xGax with a first-principles, relativistic multiscattering Green function approach. We discuss our results in relation to existing experimental data and show that the electron-core hole interaction is essential for the description of the optical spectra especially in describing the X-ray absorption and magnetic circular dichroism spectra at the L2,3 edges of Cu and Mn.

  3. Micro-beam X-ray fluorescence and absorption imaging techniques at the IAEA Laboratories

    International Nuclear Information System (INIS)

    Wegrzynek, Dariusz; Markowicz, A.; Bamford, S.; Chinea-Cano, E.; Bogovac, M.

    2005-01-01

    X-ray tube based, micro-beam X-ray fluorescence scanning spectrometer has been equipped with two energy dispersive X-ray detectors. The two-detector configuration allows for simultaneous collection of X-ray fluorescence (XRF) and transmitted X-ray beam signals with a spatial resolution in the range of 10-50 μm, depending on the X-ray focussing element in use. The XRF signal is collected with a standard, liquid nitrogen cooled Si(Li) detector. The X-ray beam transmitted through the sample is acquired with a thermoelectrically cooled, silicon drift (SD) detector. The data acquisition is carried out in a fully automatic way under control of the SPECTOR-LOCATOR software. The software controls the scanning procedure and X-ray spectra acquisition during the scan. The energy dispersive X-ray spectra collected at every 'pixel' are stored for off-line processing. For selected regions of interest (ROI's), the element maps are constructed and displayed on-line. The spectrometer has been used for mapping elemental distributions and for performing 2D- and 3D-tomograpic imaging of minute objects in X-ray absorption and in X-ray fluorescence mode. A unique feature of the described system is simultaneous utilization of the two detectors, Si(Li) and SD, which adds new options for quantitative analysis and data interpretation. Examples of elemental mapping and 3D tomographic imaging as well as the advanced features of the SPECTOR-LOCATOR measurement control and data acquisition software are presented in this work

  4. UV-Visible Absorption Spectroscopy Enhanced X-ray Crystallography at Synchrotron and X-ray Free Electron Laser Sources.

    Science.gov (United States)

    Cohen, Aina E; Doukov, Tzanko; Soltis, Michael S

    2016-01-01

    This review describes the use of single crystal UV-Visible Absorption micro-Spectrophotometry (UV-Vis AS) to enhance the design and execution of X-ray crystallography experiments for structural investigations of reaction intermediates of redox active and photosensitive proteins. Considerations for UV-Vis AS measurements at the synchrotron and associated instrumentation are described. UV-Vis AS is useful to verify the intermediate state of an enzyme and to monitor the progression of reactions within crystals. Radiation induced redox changes within protein crystals may be monitored to devise effective diffraction data collection strategies. An overview of the specific effects of radiation damage on macromolecular crystals is presented along with data collection strategies that minimize these effects by combining data from multiple crystals used at the synchrotron and with the X-ray free electron laser.

  5. The Einstein objective grating spectrometer survey of galactic binary X-ray sources

    Science.gov (United States)

    Vrtilek, S. D.; Mcclintock, J. E.; Seward, F. D.; Kahn, S. M.; Wargelin, B. J.

    1991-01-01

    The results of observations of 22 bright Galactic X-ray point sources are presented, and the most reliable measurements to date of X-ray column densities to these sources are derived. The results are consistent with the idea that some of the objects have a component of column density intrinsic to the source in addition to an interstellar component. The K-edge absorption due to oxygen is clearly detected in 10 of the sources and the Fe L and Ne K edges are detected in a few. The spectra probably reflect emission originating in a collisionally excited region combined with emission from a photoionized region excited directly by the central source.

  6. Development of variable-magnification X-ray Bragg optics.

    Science.gov (United States)

    Hirano, Keiichi; Yamashita, Yoshiki; Takahashi, Yumiko; Sugiyama, Hiroshi

    2015-07-01

    A novel X-ray Bragg optics is proposed for variable-magnification of an X-ray beam. This X-ray Bragg optics is composed of two magnifiers in a crossed arrangement, and the magnification factor, M, is controlled through the azimuth angle of each magnifier. The basic properties of the X-ray optics such as the magnification factor, image transformation matrix and intrinsic acceptance angle are described based on the dynamical theory of X-ray diffraction. The feasibility of the variable-magnification X-ray Bragg optics was verified at the vertical-wiggler beamline BL-14B of the Photon Factory. For X-ray Bragg magnifiers, Si(220) crystals with an asymmetric angle of 14° were used. The magnification factor was calculated to be tunable between 0.1 and 10.0 at a wavelength of 0.112 nm. At various magnification factors (M ≥ 1.0), X-ray images of a nylon mesh were observed with an air-cooled X-ray CCD camera. Image deformation caused by the optics could be corrected by using a 2 × 2 transformation matrix and bilinear interpolation method. Not only absorption-contrast but also edge-contrast due to Fresnel diffraction was observed in the magnified images.

  7. Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers

    Energy Technology Data Exchange (ETDEWEB)

    Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L.; Bannan, Caitlin; Strader, Matthew L.; Cho, Hana; Huse, Nils; Schoenlein, Robert W.; Govind, Niranjan; Khalil, Munira

    2013-05-30

    Ruthenium L3-edge X-ray absorption (XA) spectroscopy probes unoccupied 4d orbitals of the metal atom and is increasingly being used to investigate the local electronic structure in ground and excited electronic states of Ru complexes. The simultaneous development of computational tools for simulating Ru L3-edge spectra is crucial for interpreting the spectral features at a molecular level. This study demonstrates that time-dependent density functional theory (TDDFT) is a viable and predictive tool for simulating ruthenium L3-edge XA spectroscopy. We systematically investigate the effects of exchange correlation functional and implicit and explicit solvent interactions on a series of RuII and RuIII complexes in their ground and electronic excited states. The TDDFT simulations reproduce all of the experimentally observed features in Ru L3-edge XA spectra within the experimental resolution (0.4 eV). Our simulations identify ligand-specific charge transfer features in complicated Ru L3-edge spectra of [Ru(CN)6]4- and RuII polypyridyl complexes illustrating the advantage of using TDDFT in complex systems. We conclude that the B3LYP functional most accurately predicts the transition energies of charge transfer features in these systems. We use our TDDFT approach to simulate experimental Ru L3-edge XA spectra of transition metal mixed-valence dimers of the form [(NC)5MII-CN-RuIII(NH3)5] (where M = Fe or Ru) dissolved in water. Our study determines the spectral signatures of electron delocalization in Ru L3-edge XA spectra. We find that the inclusion of explicit solvent molecules is necessary for reproducing the spectral features and the experimentally determined valencies in these mixed-valence complexes. This study validates the use of TDDFT for simulating Ru 2p excitations using popular quantum chemistry codes and providing a powerful interpretive tool for equilibrium and ultrafast Ru L3-edge XA spectroscopy.

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

    International Nuclear Information System (INIS)

    Kropf, A. J.

    1998-01-01

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

  9. High-resolution X-ray emission spectroscopy with transition-edge sensors: present performance and future potential

    Energy Technology Data Exchange (ETDEWEB)

    Uhlig, J.; Doriese, W. B.; Fowler, J. W.; Swetz, D. S.; Jaye, C.; Fischer, D. A.; Reintsema, C. D.; Bennett, D. A.; Vale, L. R.; Mandal, U.; O' Neil, G. C.; Miaja-Avila, L.; Joe, Y. I.; El Nahhas, A.; Fullagar, W.; Parnefjord Gustafsson, F.; Sundström, V.; Kurunthu, D.; Hilton, G. C.; Schmidt, D. R.; Ullom, J. N.

    2015-04-21

    X-ray emission spectroscopy (XES) is a powerful element-selective tool to analyze the oxidation states of atoms in complex compounds, determine their electronic configuration, and identify unknown compounds in challenging environments. Until now the low efficiency of wavelength-dispersive X-ray spectrometer technology has limited the use of XES, especially in combination with weaker laboratory X-ray sources. More efficient energy-dispersive detectors have either insufficient energy resolution because of the statistical limits described by Fano or too low counting rates to be of practical use. This paper updates an approach to high-resolution X-ray emission spectroscopy that uses a microcalorimeter detector array of superconducting transition-edge sensors (TESs). TES arrays are discussed and compared with conventional methods, and shown under which circumstances they are superior. It is also shown that a TES array can be integrated into a table-top time-resolved X-ray source and a soft X-ray synchrotron beamline to perform emission spectroscopy with good chemical sensitivity over a very wide range of energies.

  10. Observation of Phase Objects by Using an X-ray Microscope with a Foucault Knife-Edge

    Science.gov (United States)

    Watanabe, N.; Sasaya, T.; Imai, Y.; Iwata, S.; Zama, K.; Aoki, S.

    2011-09-01

    An x-ray microscope with a zone plate was assembled at the synchrotron radiation source of BL3C, Photon Factory. A Foucault knife-edge was set at the back focal plate of the objective zone plate and phase retrieval was tested by scanning the knife-edge. A preliminary result shows that scanning the knife-edge during exposure was effective for phase retrieval. Phase-contrast tomography was investigated using differential projection images calculated from two Schlieren images with the oppositely oriented knife-edges. Fairly good reconstruction images of polystyrene beads and spores could be obtained.

  11. Observation of Phase Objects by Using an X-ray Microscope with a Foucault Knife-Edge

    International Nuclear Information System (INIS)

    Watanabe, N.; Sasaya, T.; Imai, Y.; Iwata, S.; Zama, K.; Aoki, S.

    2011-01-01

    An x-ray microscope with a zone plate was assembled at the synchrotron radiation source of BL3C, Photon Factory. A Foucault knife-edge was set at the back focal plate of the objective zone plate and phase retrieval was tested by scanning the knife-edge. A preliminary result shows that scanning the knife-edge during exposure was effective for phase retrieval. Phase-contrast tomography was investigated using differential projection images calculated from two Schlieren images with the oppositely oriented knife-edges. Fairly good reconstruction images of polystyrene beads and spores could be obtained.

  12. Applications of X-ray absorption spectroscopy and low temperature XMCD to metalloproteins

    Energy Technology Data Exchange (ETDEWEB)

    Christiansen, J.H. [Univ. of California, Davis, CA (United States). Dept. of Applied Science]|[Lawrence Berkeley National Lab., CA (United States). Energy and Environment Div.

    1996-01-01

    The author has used the extended X-ray absorption fine structure (EXAFS) and ultra-low temperature X-ray magnetic circular dichroism (XMCD) to study the environments of the metal sites in metalloproteins. EXAFS has been used to study the Zn site in spinach carbonic anhydrase. The EXAFS, in parallel with site directed mutagenesis studies, indicate that the active site Zn is in a cys-cys-his-H{sub 2}O environment, very different from the mammalian carbonic anhydrase active site. Nitrogenase, the primary enzyme in biological nitrogen fixation, contains two complex metal clusters of unique structure. EXAFS studies at the Fe and Mo K-edges of nitrogenase solutions and crystals yielded information about the various metal-metal distances in these two clusters. The author assigned 4 Fe and 3 Mo interactions >4 {angstrom}. Single crystal Mo K-edge EXAFS then found a very long Fe-Fe distance of {approximately}5.1 {angstrom}. These distances were then used to further refine the proposed crystallographic models to their highest accuracy yet. Studies were carried further by examining nitrogenas in oxidized and reduced forms--states for which there is no crystallographic information. Small structural changes were observed and an EXAFS model was put forth that attempts to deconvolute the EXAFS distances of the two metal clusters. Nitrogenase Apo I, a genetic mutant of nitrogenase which is though to contain only one of the two different metal clusters, was also examined using EXAFS. These studies showed results consistent with current models, yet the metal clusters were very disordered. Finally, ultra-low temperature methods were used to further the development of XMCD as a technique for studying biological systems. Experiments were performed on the copper in plastocyanin. Data was collected that definitively proves that the sample surface was at 0.55 {+-} 0.05 K. This result opens the door to further study of more complex biological metal clusters.

  13. Instrument for x-ray absorption spectroscopy with in situ electrical control characterizations

    International Nuclear Information System (INIS)

    Huang, Chun-Chao; Chang, Shu-Jui; Yang, Chao-Yao; Tseng, Yuan-Chieh; Chou, Hsiung

    2013-01-01

    We report a synchrotron-based setup capable of performing x-ray absorption spectroscopy and x-ray magnetic circular dichroism with simultaneous electrical control characterizations. The setup can enable research concerning electrical transport, element- and orbital-selective magnetization with an in situ fashion. It is a unique approach to the real-time change of spin-polarized electronic state of a material/device exhibiting magneto-electric responses. The performance of the setup was tested by probing the spin-polarized states of cobalt and oxygen of Zn 1-x Co x O dilute magnetic semiconductor under applied voltages, both at low (∼20 K) and room temperatures, and signal variations upon the change of applied voltage were clearly detected

  14. Depth-selective X-ray absorption spectroscopy by detection of energy-loss Auger electrons

    Energy Technology Data Exchange (ETDEWEB)

    Isomura, Noritake, E-mail: isomura@mosk.tytlabs.co.jp [Toyota Central R& D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan); Soejima, Narumasa; Iwasaki, Shiro [Toyota Central R& D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan); Nomoto, Toyokazu; Murai, Takaaki [Aichi Synchrotron Radiation Center (AichiSR), 250-3 Minamiyamaguchi-cho, Seto, Aichi 489-0965 (Japan); Kimoto, Yasuji [Toyota Central R& D Labs., Inc., 41-1 Yokomichi, Nagakute, Aichi 480-1192 (Japan)

    2015-11-15

    Graphical abstract: - Highlights: • A unique XAS method is proposed for depth profiling of chemical states. • PEY mode detecting energy-loss electrons enables a variation in the probe depth. • Si K-edge XAS spectra of the Si{sub 3}N{sub 4}/SiO{sub 2}/Si multilayer films have been investigated. • Deeper information was obtained in the spectra measured at larger energy loss. • Probe depth could be changed by the selection of the energy of detected electrons. - Abstract: A unique X-ray absorption spectroscopy (XAS) method is proposed for depth profiling of chemical states in material surfaces. Partial electron yield mode detecting energy-loss Auger electrons, called the inelastic electron yield (IEY) mode, enables a variation in the probe depth. As an example, Si K-edge XAS spectra for a well-defined multilayer sample (Si{sub 3}N{sub 4}/SiO{sub 2}/Si) have been investigated using this method at various kinetic energies. We found that the peaks assigned to the layers from the top layer to the substrate appeared in the spectra in the order of increasing energy loss relative to the Auger electrons. Thus, the probe depth can be changed by the selection of the kinetic energy of the energy loss electrons in IEY-XAS.

  15. Depth-selective X-ray absorption spectroscopy by detection of energy-loss Auger electrons

    International Nuclear Information System (INIS)

    Isomura, Noritake; Soejima, Narumasa; Iwasaki, Shiro; Nomoto, Toyokazu; Murai, Takaaki; Kimoto, Yasuji

    2015-01-01

    Graphical abstract: - Highlights: • A unique XAS method is proposed for depth profiling of chemical states. • PEY mode detecting energy-loss electrons enables a variation in the probe depth. • Si K-edge XAS spectra of the Si_3N_4/SiO_2/Si multilayer films have been investigated. • Deeper information was obtained in the spectra measured at larger energy loss. • Probe depth could be changed by the selection of the energy of detected electrons. - Abstract: A unique X-ray absorption spectroscopy (XAS) method is proposed for depth profiling of chemical states in material surfaces. Partial electron yield mode detecting energy-loss Auger electrons, called the inelastic electron yield (IEY) mode, enables a variation in the probe depth. As an example, Si K-edge XAS spectra for a well-defined multilayer sample (Si_3N_4/SiO_2/Si) have been investigated using this method at various kinetic energies. We found that the peaks assigned to the layers from the top layer to the substrate appeared in the spectra in the order of increasing energy loss relative to the Auger electrons. Thus, the probe depth can be changed by the selection of the kinetic energy of the energy loss electrons in IEY-XAS.

  16. X-ray microscopy and spectromicroscopy - tools for environmental studies

    International Nuclear Information System (INIS)

    Thieme, J.

    2002-01-01

    Full text: X-ray microscopy achieves a much higher resolution than light microscopy. This is due to the much shorter wavelength of X-rays compared to visible light. The smallest structures that can be seen in an X-ray microscope at present are about 20 nm in size. X-ray microscopy is also capable of imaging specimens directly in aqueous media. By choosing the wavelength of the X-radiation appropriately, it is possible to perform spectromicroscopy studies. Comprising, it is a tool very well suited to study colloidal structures in the environment. X-ray microscopy can be performed with two types of instruments. An X-ray microscope quickly takes high-resolution images of objects to be studied, whereas a scanning X-ray microscope is an analytical instrument for spectromicroscopy. Here, an object can be imaged using energies above and below the absorption edge of an element. Dividing both images gives rise to a map of the distribution of this element in the sample. Using near-edge resonances it is possible to conduct NEXAFS studies. As the X-ray energy is raised to match the absorption edge resonances are found, that reflect the chemical bonding state of the element. Therefore, it is possible with X-ray microscopy to combine high spatial resolution with high spectral resolution for studies of colloidal structures. The Institute of X-ray physics builds up an X-ray microscopy beamline at the electron storage ring BESSY II with both, an X-ray microscope and a scanning X-ray microscope. The status of this beamline will be presented in this talk. Colloidal structures play an important role in the environment. Due to their surface activity they are involved in various processes. Substances can be bound and immobilized or transported, colloids can attach to microorganisms building up microhabitats, and organic substances as humics can flocculate due the interaction with metals. A great variety of colloidal structures from the environment have been studied using X-ray

  17. Synchrotron X-ray micro-beam studies of ancient Egyptian make-up

    Science.gov (United States)

    Martinetto, P.; Anne, M.; Dooryhée, E.; Drakopoulos, M.; Dubus, M.; Salomon, J.; Simionovici, A.; Walter, Ph.

    2001-07-01

    Vases full of make-up are most often present in the burial furniture of Egyptian tombs dated from the pharaonic period. The powdered cosmetics made of isolated grains are analysed to identify their trace element signature. From this signature we identify the provenance of the mineral ingredients in the make-up and we observe different impurities in products, which have been demonstrated as synthetic substances by previous works. Focused X-ray micro-beam ( 2×5 μm2) is successively tuned at 11 keV, below the L III absorption edge of Pb, and 31.8 keV for global characterisation of the metal impurities. The fluorescence signal integrated over each single grain is detected against the X-ray micro-diffraction pattern collected in transmission with a bi-dimensional detector. Furthermore, for galena grains rich in Zn, the XANES signal at the K-absorption edge of Zn shows its immediate nearest-neighbour environment.

  18. X-ray absorption experiments on rare earth and uranium compounds under high pressure

    International Nuclear Information System (INIS)

    Schmiester, G.

    1987-01-01

    After an introduction into the phenomenon of the mixed valency and the method of measuring the microstructures by X-ray absorption spectroscopy in the area of the L edges under pressure, the results of investigations at selected substitutes of the chalcogenides and puictides of the rare earths and the uranium were given. Thus, pressure-induced valency transitions in YbS and YbTe, instabilities in valency and structural phase transitions in EUS and SmTe as well as the change in the electron structure in USb under pressure were investigated in order to answer questions of solid state physics (e.g. semiconductor-metal transitions, correlation between valency and structural phase transitions). Hybridization effects in L III spectra of formally tetravalent Ca are analyzed at CeF 4 and CeO 2 (insulators) and the role of final state effects in the L III spectra are analyzed at EuP 2 P 2 and TmSe-TmTe (semiconductor systems). (RB) [de

  19. X-ray microscopy using collimated and focussed synchrotron radiation

    International Nuclear Information System (INIS)

    Jones, K.W.; Kwiatek, W.M.; Gordon, B.M.

    1987-01-01

    X-ray microscopy is a field that has developed rapidly in recent years. Two different approaches have been used. Zone plates have been employed to produce focused beams with sizes as low as 0.07 μm for x-ray energies below 1 keV. Images of biological materials and elemental maps for major and minor low Z have been produced using above and below absorption edge differences. At higher energies collimators and focusing mirrors have been used to make small diameter beams for excitation of characteristic K- or L-x rays of all elements in the periodic table. The practicality of a single instrument combining all the features of these two approaches is unclear. The use of high-energy x rays for x-ray microscopy has intrinsic value for characterization of thick samples and determination of trace amounts of most elements. A summary of work done on the X-26 beam line at the National Synchrotron Light Source (NSLS) with collimated and focused x rays with energies above 4 keV is given here. 6 refs., 5 figs., 1 tab

  20. Boron Doped diamond films as electron donors in photovoltaics: An X-ray absorption and hard X-ray photoemission study

    International Nuclear Information System (INIS)

    Kapilashrami, M.; Zegkinoglou, I.; Conti, G.; Nemšák, S.; Conlon, C. S.; Fadley, C. S.; Törndahl, T.; Fjällström, V.; Lischner, J.; Louie, Steven G.; Hamers, R. J.; Zhang, L.; Guo, J.-H.; Himpsel, F. J.

    2014-01-01

    Highly boron-doped diamond films are investigated for their potential as transparent electron donors in solar cells. Specifically, the valence band offset between a diamond film (as electron donor) and Cu(In,Ga)Se 2 (CIGS) as light absorber is determined by a combination of soft X-ray absorption spectroscopy and hard X-ray photoelectron spectroscopy, which is more depth-penetrating than standard soft X-ray photoelectron spectroscopy. In addition, a theoretical analysis of the valence band is performed, based on GW quasiparticle band calculations. The valence band offset is found to be small: VBO = VBM CIGS – VBM diamond  = 0.3 eV ± 0.1 eV at the CIGS/Diamond interface and 0.0 eV ± 0.1 eV from CIGS to bulk diamond. These results provide a promising starting point for optimizing the band offset by choosing absorber materials with a slightly lower valence band maximum.