Analysis of XPS and AES of Carbon Allotrope (Diamond, Graphite, C60) by DFT Calculations using the Model Molecules

X-ray photoelectron, and Auger electron spectra of diamond, graphite, and C60 fullerene have been analyzed by deMon density-functional theory (DFT) calculations using the model adamantane derivative (C10H12(CH3)4), pyrene (C16H10), and C60 molecules, respectively. The theoretical valence photoelectron, and Auger electron spectra for the allotrope show good accordance with the experimental ones, although we couldn’t also observe the Auger electron spectrum for solid C60. The experimental AES of the allotrope can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV spectra.