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Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules

TitleTheoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules
Publication TypeJournal Article
Year of Publication2001
AuthorsEndo, K, Shimada, S, Ida, T, Suhara, M, Kurmaev, EZ, Moewes, A, Chong, DP
JournalJournal of Molecular Structure
Volume561
Pagination17-28
Date PublishedApr
Type of ArticleArticle
ISBN Number0022-2860
KeywordsAPPROXIMATION, C1S SPECTRA, CK alpha XES, DFT calculations, ELECTRONIC STATES, ENERGY, FILMS, FLUORESCENCE, OLIGOMERS, POLYMERS, SPECTROSCOPY, XPS
Abstract

The X-ray photoelectron and emission spectra (XPS and XES) of Si- and S-containing polymers [(-Si{-CH2-}(3))(n) (PCS), (-Si(CH3)(OH)-O-)(n) (PMHSO), (-Si(C6H5)(OH)-O-)(n) (PTES), (-Si(C6H5)(OH)-O-Si(CH3)(OH)-O-)(n) (PPMHSO), (-C6H4-O-C6H4-SO2-)(n) (PES)] were simulated by the deMon density-functional theory (DFT) calculations using the model molecules. The theoretical valence photoelectron and C K alpha X-ray emission spectra showed good accordance with some experimental ones. The combined analysis of the valence XPS and C and O K alpha XES enables us to divide the observed valence electronic distribution into the individual contributions for p sigma-, p pi- and non-bonding MOs of the polymers. (C) 2001 Elsevier Science B.V. All rights reserved.

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