Covalency in Fe2 O3 and FeO: Consequences for XPS satellite intensity

The Journal of Chemical Physics
Paul S BagusKevin M Rosso

Abstract

The covalent character of the interaction between the metal cation and the oxygen ligands has been examined for two Fe oxides with different nominal oxidation states, Fe(II)O, and Fe(III)2O3. The covalent character is examined for the initial, ground state configuration and for the ionic states involving the removal of a shallow core, Fe 3p, and a deep core, Fe 2p, electron. The covalency is assessed based on novel theoretical analyses of wave functions for the various cases. It is found that the covalency is considerably different for different oxidation states and for different ionized and non-ionized configurations. The changes in covalency for the ions are shown to be responsible for important changes in relaxation energies for X-Ray Photoelectron Spectroscopy (XPS) spectra and in the intensity lost from main XPS peaks to shake satellites. While these consequences are not observables themselves, they are important for the interpretation of the XPS spectra, in particular, for efforts to extract stoichiometries of these iron oxides from XPS data. This is a finding likely applicable across various 3d transition metal oxide materials.

References

Nov 1, 1993·Physical Review. B, Condensed Matter·B D HermsmeierS K Bhattacharya
Jun 1, 1994·Physical Review. B, Condensed Matter·H ChangS D Mahanti
Jan 7, 2014·The Journal of Chemical Physics·Paul S BagusEugene S Ilton
Jan 27, 2018·Physical Chemistry Chemical Physics : PCCP·Paul S BagusKevin M Rosso
Feb 7, 2018·Environmental Science & Technology·Luiza NotiniMichelle M Scherer
Aug 3, 2019·The Journal of Chemical Physics·Paul S BagusKevin M Rosso
Nov 13, 2019·Physical Chemistry Chemical Physics : PCCP·Paul S BagusHans-Joachim Freund
Oct 6, 2020·Physical Chemistry Chemical Physics : PCCP·Paul S BagusFrancesc Illas

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Citations

Mar 10, 2021·The Journal of Chemical Physics·Paul S BagusKevin M Rosso
May 12, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Arup Kumar MandalD M Phase

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