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Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules

TitleAnalysis of XPS and XES of diamond and graphite by DFT calculations using model molecules
Publication TypeJournal Article
Year of Publication2001
AuthorsEndo, K, Koizumi, S, Otsuka, T, Suhara, M, Morohasi, T, Kurmaev, EZ, Chong, DP
JournalJournal of Computational Chemistry
Volume22
Pagination102-108
Date PublishedJan
Type of ArticleArticle
ISBN Number0192-8651
KeywordsAPPROXIMATION, carbon allotrope, combined analysis of XPS and XES, DENSITY-FUNCTIONAL CALCULATION, DFT calculations, ELECTRON BINDING-ENERGIES, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON
Abstract

X-ray photoelectron and emission spectra (XPS and XES) of diamond and graphite have been analyzed by deMon density-functional theory (DFT) calculations using the model adamantane derivative (C10H12(CH3)(4)) and pyrene (C16H10) molecules, respectively. The theoretical valence photoelectron and C K alpha X-ray emission spectra for the allotrope are in good accordance with the experimental ones. The combined analysis of the valence XPS and C K alpha XES enables us to divide the valence electronic distribution into the individual contributions for p sigma-, and p pi -bonding MOs of the diamond and graphite, respectively. (C) 2000 John Wiley & Sons, Inc.

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