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X-ray Absorption Spectra (x-ray + absorption_spectrum)
Selected AbstractsSyntheses, Structures, Magnetic Properties, and X-Ray Absorption Spectra of Carnotite-Type Uranyl Chromium(V) Oxides: A[(UO2)2Cr2O8] (H2O)n (A: K2, Rb2, Cs2, Mg; n = 0, 4).CHEMINFORM, Issue 26 2004A. J. Locock Abstract For Abstract see ChemInform Abstract in Full Text. [source] Time-dependent density functional theory calculations of X-ray absorptionINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4-5 2003J. J. Rehr Abstract There has been dramatic progress in recent years both in calculations and in the interpretation of X-ray absorption spectra (XAS). Often an independent-electron approximation with final state potentials is adequate. However, for soft X-rays (i.e., energies less than about 1 keV) local field effects can be important. Such local fields arise from the dynamic screening of both the external X-ray field and the coupling to the core hole created in the absorption process. These effects require a theory that goes beyond the independent-electron approximation. We developed an efficient approach for treating such effects in molecules and solids based on a generalization of time-dependent density functional theory (TDDFT), with a local approximation for the screening response. The approach has been implemented in our self-consistent, real-space Green's function code FEFF8 in terms of screened dipole transition matrix elements. Typical results are discussed for the XAS of the N4,5 edges of solid Xe and for the L2,3 edges of 3d transition metals. Our approach accounts for the deviations of the L3/L2 intensity branching ratio from the 2:1 value of the independent electron approximation. For the N4,5 edges of Xe, the approach also accounts for the observed fine structure. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 [source] Surface-sensitive reflection-mode EXAFS from layered sample systems: the influence of surface and interface roughnessJOURNAL OF SYNCHROTRON RADIATION, Issue 4 2009P. Keil The calculation of reflection-mode grazing-incidence X-ray absorption spectra from single surfaces and (multi-)layered systems is studied here. In particular, the influence of the surface and interface roughness was investigated in detail. Simulations of grazing-incidence reflection-mode EXAFS spectra using a simple Fresnel theory neglecting any effect of roughness are compared with the Névot,Croce model and the elaborated distorted-wave Born approximation which both include surface and interface roughness. Data are presented for clean gold surfaces, where the strong influence of the surface roughness on the resulting spectra is demonstrated. Furthermore, in the case of layered systems, the influence of both the outer (air or vacuum side) surface roughness and the inner interface roughness on the reflection-mode EXAFS spectra is evaluated. The practical consequences of the observed correlations are discussed, and a quantitative data analysis of a copper sample that was oxidized in ambient air for several months is shown, including the evaluation of specular reflectivity profiles at fixed energy. [source] X-ray absorption spectroscopic studies on model compounds for biological iodine and bromineJOURNAL OF SYNCHROTRON RADIATION, Issue 1 2005Martin C. Feiters X-ray absorption spectra of a number of organic iodine and bromine compounds of biological relevance, as well as of a series of iodine compounds with different oxidation states, have been measured. The iodine K -edge spectra (XANES) are found to be relatively featureless but the position of the edge is found to be sensitive to formal valence (among other factors), and the edge shape to the number of bound O atoms. EXAFS spectra of organohalogen compounds (both iodine and bromine) can be used to discriminate between aliphatic and aromatic compounds. There are differences both in the distances from the halogens to the first shell of C atoms, which are shorter for aromatic compounds, and in the patterns of shells in the Fourier transforms. This result is expected to be relevant to studies at these edges in biological systems. [source] Measurements of photon interference X-ray absorption fine structure (,XAFS)JOURNAL OF SYNCHROTRON RADIATION, Issue 2 2001Larc Tröger Experimental data are presented which demonstrate the existence of a fine structure in extended X-ray absorption spectra due to interference effects in the initial photon state (,XAFS). Interference occurs between the incident electromagnetic wave and its coherently scattered waves from neighboring atoms. Using fine platinum and tungsten powders as well as polycrystalline platinum foil, ,XAFS was measured in high-precision absorption experiments at beamline X1 at HASYLAB/DESY over a wide energy range. ,XAFS is observed below and above absorption-edge positions in both transmission and total-electron-yield detection. Based on experimental data it is shown that ,XAFS is sensitive to geometric atomic structure. Fourier-transformed ,XAFS data carry information, comparable with that of EXAFS, about the short-range-order structure of the sample. Sharp structures occur in ,XAFS when a Bragg backscattering condition of the incident X-rays is fulfilled. They allow precise measurement of long-range-order structural information. Measured data are compared with simulations based on ,XAFS theory. Although ,XAFS structures are similarly observed in two detection techniques, the importance of scattering off the sample for the measurements needs to be investigated further. Disentangling ,XAFS, multielectron photoexcitations and atomic XAFS in high-precision measurements close to absorption edges poses a challenge for future studies. [source] Soft X-ray absorption spectroscopy and magnetic circular dichroism study of electroless-deposited CoNiFe ternary alloy soft magnetic filmsPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 8 2006Masahito Tanaka Abstract We studied microscopic magnetic properties of each consistent atom in boron added CoNiFe electroless-deposited soft magnetic films, which is a promising candidate for the soft magnetic underlayer of the perpendicular magnetic recording medium, by X-ray absorption spectra (XAS) and magnetic circular dichroism (MCD) measurement. It was found that various monoxides and Fe sesquioxide coexisted with the metals at the upper part of the films. The results of MCD sum rule showed the expected values of orbital angular moment ,Lz, for the film with macroscopic magnetic domain boundaries were larger than those of without domains at Co and Ni atoms and smaller at Fe atom. The appearance of macroscopic magnetic domain boundaries probably originated from the increase in ,Lz, of Co and/or Ni atoms. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Using X-ray absorption spectra to monitor specific radiation damage to anomalously scattering atoms in macromolecular crystallographyACTA CRYSTALLOGRAPHICA SECTION D, Issue 7 2007V. Oliéric Radiation damage in macromolecular crystals is not suppressed even at 90,K. This is particularly true for covalent bonds involving an anomalous scatterer (such as bromine) at the `peak wavelength'. It is shown that a series of absorption spectra recorded on a brominated RNA faithfully monitor the extent of cleavage. The continuous spectral changes during irradiation preserve an `isosbestic point', each spectrum being a linear combination of `zero' and `infinite' dose spectra. This easily yields a good estimate of the partial occupancy of bromine at any intermediate dose. The considerable effect on the near-edge features in the spectra of the crystal orientation versus the beam polarization has also been examined and found to be in good agreement with a previous study. Any significant influence of the (C,Br bond/beam polarization) angle on the cleavage kinetics of bromine was also searched for, but was not detected. These results will be useful for standard SAD/MAD experiments and for the emerging `radiation-damage-induced phasing' method exploiting both the anomalous signal of an anomalous scatterer and the `isomorphous' signal resulting from its cleavage. [source] Crystallization of selenomethionyl exo-,-1,3-galactanase from the basidiomycete Phanerochaete chrysosporiumACTA CRYSTALLOGRAPHICA SECTION F (ELECTRONIC), Issue 12 2009Takuya Ishida Exo-,-1,3-galactanase from Phanerochaete chrysosporium (Pc1,3Gal43A) consists of a glycoside hydrolase family 43 catalytic domain and a substrate-binding domain that belongs to carbohydrate-binding module family 35. It catalyzes the hydrolysis of ,-1,3-galactan, which is the backbone of the arabinogalactan proteins; the C-terminal carbohydrate-binding module family 35 domain increases the local concentration of the enzyme around ,-1,3-galactan by its high affinity for the substrate. To enable phase determination using the multiwavelength anomalous dispersion method, selenomethionyl Pc1,3Gal43A was crystallized at 298,K using the hanging-drop vapour-diffusion method. The presence of selenium in the crystals was confirmed from the X-ray absorption spectrum. The crystals belonged to space group P21 and diffracted to 1.8,Ĺ resolution. [source] High-resolution soft X-ray absorption spectroscopy of solidsJOURNAL OF SYNCHROTRON RADIATION, Issue 2 2001Y. Saitoh The present research deals with the high-resolution soft x-ray absorption spectra (XAS) of Si, Ce- and Sm- compounds measured at BL25SU of SPring-8. The spectra are compared with theoretical results. The Si 1s spectrum shows good agreement with the calculated empty density of states so far reported. The Ce 3d spectra are very sensitive to the local electronic structure. The Sm 3d XAS of SmS shows clear temperature dependence, which is partly explained by a calculation for Sm2+ ion. [source] | ||||||||||