Open AccessVanadium K ‐edge XANES in vanadium‐bearing model compounds: a full multiple scattering study
Author(s) -
Benzi Federico,
Giuli Gabriele,
Della Longa Stefano,
Paris Eleonora
Publication year - 2016
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577516008134
Subject(s) - vanadium , xanes , scattering , tin , materials science , oxidation state , spectroscopy , bearing (navigation) , spectral line , chemistry , atomic physics , physics , metallurgy , optics , metal , quantum mechanics , astronomy
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.