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EXAFS and XANES simulations of Fe/Co hexacyanoferrate spectra by GNXAS and MXAN

Marco Giorgetti1, Stefano Della Longa2 and Maurizio Benfatto3

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In the present paper Full Multiple Scattering (FMS) theory has been applied to analyse the cobalt hexacyanoferrate XANES spectra. The use of the MXAN program has permitted to calculate the edge spectra and to perform a fitting procedure with the experimental data, obtaining a set of structural parameters. A previously reported EXAFS analysis (which includes terms up to four-body MS calculations) was performed via the GNXAS package, by a Multiple Edge approach of both Fe/Co K-edges and Fe/Co/Ni K-edges, and using the same structural parameters for all edges. The XANES data of Fe and Co K-edges are independently analysed here. An excellent reproduction of the XANES spectra, and a good agreement with the previous EXAFS results is obtained. The CN bond length using EXAFS has been determined with a statistical error of few thousandths of Å, whereas structural parameter using MXAN are probed within a 0.01–0.03 Å accuracy.


PACS

78.70.Dm X-ray absorption spectra

61.50.Lt Crystal binding; cohesive energy

61.66.Hq Organic compounds

Subjects

Condensed matter: electrical, magnetic and optical

Condensed matter: structural, mechanical & thermal

Dates

Issue 1 (2009)



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