Analysis of Electron Spectra of Carbon Allotropes (Diamond, Graphite, Fullerene) by Density Functional Theory Calculations Using the Model Molecules

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 (C 1 0 H 1 2 (CH 3 ) 4 ), pyrene (C 1 6 H 1 0 ), and C 6 0 , respectively. The theoretical valence photoelectron, C Kα 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 Ka X emission spectra enables us to divide the valence electronic distribution in the individual contributions for pa- and pπ-bonding MOs of the carbon allotropes, respectively. The experimental Auger electron spectra of the allotropes can be classified in each range of ls-2p2p, ls-2s2p, and 1s-2s2s transitions for C KVV spectra, and in individual contributions of the chemically different carbon atoms from the theoretical analysis.