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Theoretical X-ray photoelectron and Auger electron spectra of polymers by density functional theory calculations using model dimers

TitleTheoretical X-ray photoelectron and 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, Chong, DP
JournalJournal of Molecular Structure-Theochem
Volume619
Pagination241-247
Date PublishedDec
Type of ArticleArticle
ISBN Number0166-1280
KeywordsAPPROXIMATION, Auger electron spectra, density, ENERGY, functional theory, LINE-SHAPES, molecular orbital calculation, polymer, SIO2, X-ray photoelectron spectra
Abstract

We present theoretical X-ray photoelectron spectra (XPS) and Auger electron spectra (AES) for polymers by density functional theory (DFT) calculations with the Slater’s transition-state concept. The simulated XPS and AES of three polymers [poly(ethylene) (PE), poly(cis-butadiene) (PcBD), and poly(styrene) (PS)] by DFT calculations using model molecules are in good accordance with the experimental ones. The combined analysis of AES and XPS enable us to clarify the electronic structure of single and double,excitation for polymers from the theoretical viewpoint. (C) 2002 Elsevier Science B.V. All rights reserved.

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