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Title: New Approach for 3D Local Structure Refinement Using Non-Muffin-Tin XANES Analysis

Abstract

A new technique of 3D local structure refinement using full-potential X-ray absorption near edge structure (XANES) analysis is proposed and demonstrated in application to metalloorganic complexes of Ni. It can be applied to determine local structure in those cases where the muffin-tin approximation used in most full multiple scattering schemes fails. The method is based on the fitting of experimental XANES data using multidimensional interpolation of spectra as a function of structural parameters, recently proposed by us, and ab-initio full potential calculations of XANES using finite difference method. The small number of required ab-initio calculations is the main advantage of the approach, which allows one to use computationally time-expensive non-muffin-tin finite-difference method. The possibility to extract information on bond angles in addition to bond-lengths accessible to standard EXAFS is demonstrated and it opens new perspectives of quantitative XANES analysis as a 3D local structure probe.

Authors:
;  [1];  [2]
  1. Faculty of Physics, Rostov State University, Rostov-on-Don, 344090 (Russian Federation)
  2. Institute of Molecules and Materials, University of Nijmegen, Nijmegen (Netherlands)
Publication Date:
OSTI Identifier:
21054758
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 882; Journal Issue: 1; Conference: XAFS13: 13. international conference on X-ray absorption fine structure, Stanford, CA (United States), 9-14 Jul 2006; Other Information: DOI: 10.1063/1.2644436; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; APPROXIMATIONS; BOND ANGLE; BOND LENGTHS; FINE STRUCTURE; FINITE DIFFERENCE METHOD; INTERPOLATION; MUFFIN-TIN POTENTIAL; MULTIPLE SCATTERING; NICKEL COMPOUNDS; ORGANOMETALLIC COMPOUNDS; X-RAY SPECTRA; X-RAY SPECTROSCOPY

Citation Formats

Smolentsev, Grigory, Soldatov, Alexander V., and Feiters, Martin C. New Approach for 3D Local Structure Refinement Using Non-Muffin-Tin XANES Analysis. United States: N. p., 2007. Web. doi:10.1063/1.2644436.
Smolentsev, Grigory, Soldatov, Alexander V., & Feiters, Martin C. New Approach for 3D Local Structure Refinement Using Non-Muffin-Tin XANES Analysis. United States. doi:10.1063/1.2644436.
Smolentsev, Grigory, Soldatov, Alexander V., and Feiters, Martin C. Fri . "New Approach for 3D Local Structure Refinement Using Non-Muffin-Tin XANES Analysis". United States. doi:10.1063/1.2644436.
@article{osti_21054758,
title = {New Approach for 3D Local Structure Refinement Using Non-Muffin-Tin XANES Analysis},
author = {Smolentsev, Grigory and Soldatov, Alexander V. and Feiters, Martin C.},
abstractNote = {A new technique of 3D local structure refinement using full-potential X-ray absorption near edge structure (XANES) analysis is proposed and demonstrated in application to metalloorganic complexes of Ni. It can be applied to determine local structure in those cases where the muffin-tin approximation used in most full multiple scattering schemes fails. The method is based on the fitting of experimental XANES data using multidimensional interpolation of spectra as a function of structural parameters, recently proposed by us, and ab-initio full potential calculations of XANES using finite difference method. The small number of required ab-initio calculations is the main advantage of the approach, which allows one to use computationally time-expensive non-muffin-tin finite-difference method. The possibility to extract information on bond angles in addition to bond-lengths accessible to standard EXAFS is demonstrated and it opens new perspectives of quantitative XANES analysis as a 3D local structure probe.},
doi = {10.1063/1.2644436},
journal = {AIP Conference Proceedings},
number = 1,
volume = 882,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2007},
month = {Fri Feb 02 00:00:00 EST 2007}
}