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Crystal orbital overlap population and X-ray absorption spectroscopy

DOI: 10.1021/acs.jpca.0c04084 DOI Help

Authors: Maria Diaz-Lopez (ISIS Facility; Diamond Light Source; University Grenoble Alpes) , Sergey A. Guda (Southern Federal University) , Yves Joly (University Grenoble Alpes, CNRS)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry A

State: Published (Approved)
Published: July 2020

Abstract: We present an extension of an ab initio numerical tool calculating X-ray absorption spectroscopies and crystal orbital overlap populations at the same time. Density functional theory is used to calculate the electronic structure in both occupied (valence to core X-ray emission spectroscopy) and nonoccupied states (i.e., X-ray absorption near the edge structure and X-ray magnetic circular dichroism) and to evaluate the orbital overlap typifying the covalency between neighboring atoms. We show how the different features in the experimental spectra can be correlated to the chemical bonds around the absorbing atoms in several examples including acrylonitrile molecules, rutile TiO2, Li2RuO3 high-energy density cathode, ZnO, and anti-ferromagnetic V2O3.

Journal Keywords: X-ray absorption near edge spectroscopy; Oxides; Energy; Chemical calculations; Polarization

Subject Areas: Chemistry, Technique Development

Technical Areas:

Added On: 13/07/2020 13:02

Discipline Tags:

Inorganic Chemistry Physical Chemistry Technique Development - Chemistry Chemistry

Technical Tags: