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Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules

TitleAnalysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules
Publication TypeJournal Article
Year of Publication2003
AuthorsEndo, K, Koizumi, S, Otsuka, T, Ida, T, Morohashi, T, Onoe, J, Nakao, A, Kurmaev, EZ, Moewes, A, Chong, DP
JournalJournal of Physical Chemistry A
Volume107
Pagination9403-9408
Date PublishedNov
Type of ArticleArticle
ISBN Number1089-5639
KeywordsAPPROXIMATION, AUGER LINE-SHAPES, C-60, ENERGY, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON, SIO2, XPS
Abstract

X-ray photoelectron, emission, and Auger electron spectra of diamond, graphite, and fullerene have been analyzed by deMon density-functional theory (DFT) calculations using the model molecules adamantane derivative (C10H12(CH3)(4)), pyrene (C16H10), and C-60, respectively. The theoretical valence photoelectron, C Kalpha X-ray emission, and Auger electron spectra for the allotropes are in good accordance with the experimental ones. The combination analysis of the valence X-ray photoelectron and C Kalpha X emission spectra enables us to divide the valence electronic distribution in the individual contributions for psigma- and ppi-bonding MOs of the carbon allotropes, respectively. The experimental Auger electron spectra of the allotropes can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV spectra, and in individual contributions of the chemically different carbon atoms from the theoretical analysis.

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