Electronic structures and spectral characteristics of the six C₃₂ fullerene isomers

In this paper, the six C₃₂ isomers which were of crucial importance in the manufacture of new electronic components were identified by X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS). For the discernment, geometry optimizations of the six isomers have been carried out, and the C1s XPS and NEXAFS spectra have been simulated in the frame of density functional theory (DFT). XPS spectra, as accurately reflection of different chemical environments where a particular element was located, provided an effective way to identify the six isomers of C₃₂. The NEXAFS spectra, which were commonly used in the electronic structure detection, captured information of unoccupied orbital and showed many recognizable characteristics. To further investigate the source of spectral features, the spectral components calculated from different types of carbon atoms in each C₃₂ isomer also have been well explored and discussed.