@article {5058,
	title = {Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules},
	journal = {Journal of Computational Chemistry},
	volume = {22},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 384EGTimes Cited: 6Cited Reference Count: 31},
	month = {Jan},
	pages = {102-108},
	type = {Article},
	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.},
	keywords = {APPROXIMATION, carbon allotrope, combined analysis of XPS and XES, DENSITY-FUNCTIONAL CALCULATION, DFT calculations, ELECTRON BINDING-ENERGIES, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON},
	isbn = {0192-8651},
	url = {<Go to ISI>://000165929000009},
	author = {Endo, K. and Koizumi, S. and Otsuka, T. and Suhara, M. and Morohasi, T. and Kurmaev, E. Z. and Chong, D. P.}
}
