Vanadium K‐edge XANES in vanadium‐bearing model compounds: a full multiple scattering study |
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| Authors: | Federico Benzi Gabriele Giuli Stefano Della Longa Eleonora Paris |
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| Institution: | 1. School of Science and Technology, University of Camerino, Via Gentile III da Varano, 62032 Camerino, Italy;2. Dipartimento di Medicina Clinica, Sanità Pubblica, Scienze della Vita e dell'Ambiente, Università dell'Aquila, Piazzale S. Tommasi 1, 67100 Coppito (AQ), Italy |
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| 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. |
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| Keywords: | full multiple scattering theory V‐bearing compounds XANES non‐structural parameters |
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