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.

M. Giorgetti, S. Della Longa, M. Benfatto (2009). EXAFS and XANES simulations of Fe/Co hexacyanoferrate spectra by GNXAS and MXAN. JOURNAL OF PHYSICS. CONFERENCE SERIES, 190, 012145-1-012145-6.

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

GIORGETTI, MARCO;
2009

Abstract

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.
2009
M. Giorgetti, S. Della Longa, M. Benfatto (2009). EXAFS and XANES simulations of Fe/Co hexacyanoferrate spectra by GNXAS and MXAN. JOURNAL OF PHYSICS. CONFERENCE SERIES, 190, 012145-1-012145-6.
M. Giorgetti; S. Della Longa; M. Benfatto
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/80639
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