Title | Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules |
Publication Type | Journal Article |
Year of Publication | 2001 |
Authors | Endo, K, Koizumi, S, Otsuka, T, Suhara, M, Morohasi, T, Kurmaev, EZ, Chong, DP |
Journal | Journal of Computational Chemistry |
Volume | 22 |
Pagination | 102-108 |
Date Published | Jan |
Type of Article | Article |
ISBN Number | 0192-8651 |
Keywords | APPROXIMATION, 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. |
URL | <Go to ISI>://000165929000009 |
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