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 Kα X-ray emission spectra for the allotrope are in good accordance with the experimental ones. The combined analysis of the valence XPS and C Kα XES enables us to divide the valence electronic distribution into the individual contributions for pσ-, and pπ-bonding MOs of the diamond and graphite, respectively. © 2000 John Wiley & Sons, Inc. J Comput Chem 22: 102–108, 2001
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