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 KR 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 KR 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.

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 (C 10 H 12 (CH 3 ) 4 ) and pyrene (C 16 H 10 ) 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.