Theoretical Auger electron spectra of polymers by density functional theory calculations using model dimers

Journal of Computational Chemistry
Takao OtsukaDelano P Chong

Abstract

We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater's transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)n (PE), (CH2CH(CH3))n (PP), (CH2CH(OCH3))n (PVME), and (CH2CH(COCH3))n (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV and O KVV spectra, and in individual contributions of the functional groups from the theoretical analysis.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 1, 1993·Physical Review. a·J J BoyleH P Kelly
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Dec 15, 1986·Physical Review. B, Condensed Matter·E Cartier, P Pfluger

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