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

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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 10 H 12 (CH 3 ) 4 ), pyrene (C 16 H 10 ), and C 60, respectively. The theoretical valence photoelectron, C K α 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 K α X emission spectra enables us to divide the valence electronic distribution in the individual contributions for pσ- and pπ-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.