Title | Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules |
Publication Type | Journal Article |
Year of Publication | 2003 |
Authors | Endo, K, Koizumi, S, Otsuka, T, Ida, T, Morohashi, T, Onoe, J, Nakao, A, Kurmaev, EZ, Moewes, A, Chong, DP |
Journal | Journal of Physical Chemistry A |
Volume | 107 |
Pagination | 9403-9408 |
Date Published | Nov |
Type of Article | Article |
ISBN Number | 1089-5639 |
Keywords | APPROXIMATION, 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. |
URL | <Go to ISI>://000186282000019 |
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