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

TitleTheoretical Auger electron spectra of polymers by density functional theory calculations using model dimers
Publication TypeJournal Article
Year of Publication2002
AuthorsOtsuka, T, Koizumi, S, Endo, K, Kawabe, H, Chong, DP
JournalJournal of Computational Chemistry
Volume23
Pagination394-401
Date PublishedFeb
Type of ArticleArticle
ISBN Number0192-8651
KeywordsAES, APPROXIMATION, BINDING-ENERGIES, C1S SPECTRA, DFT calculations, LINE-SHAPES, MOLECULES, OLIGOMERS, polymer, RAY PHOTOELECTRON-SPECTRA, SIO2, XPS
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 ls-2p2p, 1s-2s2p, and 1s-2s2s transitions for CKVV and OKVV spectra, and in individual contributions of the functional groups from the theoretical analysis. (C) 2002 John Wiley Sons, Inc.
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