Abstract: Electronic configuration of chemically bound atoms, at the surface or in the bulk of a solid, contains the traps for energy absorption provided by the valence band electron transitions; the core-level excitation of any origin is coupled with traps forming the multichannel route for energy dissipation. This chapter displays tracing over these channels by means of X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT). Conformity between energy losses in the XPS spectra and electron transitions in relevant unit cells is verified by the examples of the pristine and half fluorinated graphite C2 F, and the Br2-embedded C2F. Perfect XPS-DFT combination can be useful for material science providing exhaustive data on state and geometry of the atoms in a sample, regardless the field of its application. The valence band is insensitive to the energy source for its excitation. It makes the behavior of energy losses in XPS spectra of the atoms to be a descriptor of bonding between these atoms in multicomponent materials. Moreover, the state of any component can be tracked through change or invariability of satellites in the relevant XPS spectra, obtained in the course of the external influence, thus revealing a wear performance of the material.

Cite: Cholach A.R.
Hidden Resources of Coordinated XPS and DFT Studies
Monography chapter Advanced Surface Engineering Research. – IntechOpen., 2018. – C.147-167. – ISBN 9781789843408. DOI: 10.5772/intechopen.80002AN OpenAlex

Files: Full text from publisher

Dates:

Submitted:	Mar 12, 2018
Accepted:	Jul 6, 2018
Published online:	Nov 5, 2018

Identifiers:

Chemical Abstracts:	2020:414838
OpenAlex:	W2901657375

Citing: Пока нет цитирований

Altmetrics: