XPS binding energy shifts as a function of bond distances: a case study of CO

Author:

Bagus Paul SORCID,Sousa Carmen,Illas FrancescORCID

Abstract

Abstract The O(1s) and C(1s) XPS core-level binding energies. BEs, have been studied as a function of the C–O internuclear distance for a large range of distances. The BE(r) for both BEs show considerable variation over the distances studied which is, however, different for the O(1s) and C(1s) BEs. The origin of the dependence on C–O distance is established and shown to involve more than the electric field generated because of the charge separation within CO being C+q and Oq . Furthermore, the BE(r) is shown to be different for Hartree–Fock and correlated wavefunctions indicating that the BE(r) can provide evidence of how electron correlation modifies the valence charge distribution. The difference between the O(1s) and C(1s) BEs is examined and it is proposed that this difference can be used as a measure of the accuracy of theoretically predicted BEs. It is believed that the features found for CO may be representative for the BE variations with geometry for other systems; an effect that has been mostly overlooked.

Funder

U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences (CSGB) Division

Spanish Ministerio de Ciencia y Universidades

Publisher

IOP Publishing

Subject

Condensed Matter Physics,General Materials Science

Reference16 articles.

1. Basic concepts of x-ray photoelectron spectroscopy;Fadley,1978

2. The interpretation of XPS spectra: insights into materials properties;Bagus;Surf. Sci. Rep.,2013

3. Extracting chemical information from XPS spectra: a perspective;Bagus;Catal. Lett.,2018

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