Identification of Four C₄₀ Isomers by Means of a Theoretical XPS/NEXAFS Spectra Study

XPS and NEXAFS spectra of four stable C₄₀ isomers [29( C₂), 31( C _s), 38( D₂), and 39( D_{5 d})] have been investigated theoretically. We combined density functional theory and the full core hole potential method to simulate C 1s XPS and NEXAFS spectra for nonequivalent carbon atoms of four stable C₄₀ fullerene isomers. The NEXAFS showed obvious dependence on the four C₄₀ isomers, and XPS spectra are distinct for all four isomers, which can be employed to identify the four stable structures of C₄₀. Furthermore, the individual components of the spectra according to different categories have been investigated, and the relationship between the spectra and the local structures of C atoms was also explored.