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Updated: Mar 18, 2026
11:10
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
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Vanadium K-edge XANES in vanadium-bearing model compounds: a full multiple scattering study
Federico Benzi1, Gabriele Giuli1, Stefano Della Longa2
1School of Science and Technology, University of Camerino, Via Gentile III da Varano, 62032 Camerino, Italy.
Journal of Synchrotron Radiation
|July 1, 2016
Summary
This study uses X-ray absorption spectroscopy calculations to analyze vanadium compounds. Findings correlate spectral features with vanadium
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Vanadium compounds exhibit diverse coordination geometries and oxidation states.
- Understanding these properties is crucial for various applications.
- X-ray absorption near-edge spectroscopy (XANES) is a powerful tool for probing electronic structure.
Purpose of the Study:
- To systematically study vanadium-bearing model compounds using advanced computational methods.
- To establish correlations between XANES spectral features and V coordination/oxidation states.
- To develop a predictive approach for analyzing unknown vanadium compounds.
Main Methods:
- Vanadium K-edge X-ray absorption near-edge spectroscopy (XANES) calculations.
- Full multiple scattering (FMS) theoretical framework.
- Analysis and calibration of theoretical parameters using the MXAN program.
Main Results:
- Established a correlation between fitting parameters and vanadium coordination geometry.
- Demonstrated a relationship between fitting parameters and vanadium oxidation state.
- Validated the use of FMS calculations for analyzing experimental XANES spectra.
Conclusions:
- Computational XANES analysis provides valuable insights into vanadium compound structures.
- The established correlations enable preliminary characterization of unknown vanadium materials.
- This approach enhances the study of vanadium-bearing compounds through predictive analysis.
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