A systematic study is presented on a set of vanadium-bearing model compounds, representative of the most common V coordination geometries and oxidation states, analysed by means of vanadium K-edge X-ray absorption near-edge spectroscopy calculations in the full multiple scattering (FMS) framework. Analysis and calibration of the free parameters of the theory under the muffin-tin approximation (muffin-tin overlap and interstitial potential) have been carried out by fitting the experimental spectra using the MXAN program. The analysis shows a correlation of the fit parameters with the V coordination geometry and oxidation state. By making use of this correlation it is possible to approach the study of unknown V-bearing compounds with useful preliminary information.Full multiple scattering (FMS) theory is used to simulate vanadium K-edge X-ray absorption near-edge spectra for a variety of V model compounds. The data shown here highlight the correlation between FMS non-structural parameters and the V coordination geometry and oxidation state.

Vanadium K-edge XANES in vanadium-bearing model compounds: A full multiple scattering study

DELLA LONGA, STEFANO;
2016-01-01

Abstract

A systematic study is presented on a set of vanadium-bearing model compounds, representative of the most common V coordination geometries and oxidation states, analysed by means of vanadium K-edge X-ray absorption near-edge spectroscopy calculations in the full multiple scattering (FMS) framework. Analysis and calibration of the free parameters of the theory under the muffin-tin approximation (muffin-tin overlap and interstitial potential) have been carried out by fitting the experimental spectra using the MXAN program. The analysis shows a correlation of the fit parameters with the V coordination geometry and oxidation state. By making use of this correlation it is possible to approach the study of unknown V-bearing compounds with useful preliminary information.Full multiple scattering (FMS) theory is used to simulate vanadium K-edge X-ray absorption near-edge spectra for a variety of V model compounds. The data shown here highlight the correlation between FMS non-structural parameters and the V coordination geometry and oxidation state.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11697/114798
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