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.
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