Identification of C38 fullerene isomers by soft X-ray spectroscopy

C1s X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra for six C38 fullerene isomers have been systematically studied based on density functional theory (DFT). The XPS showed dependence on the isomers with different symmetries and provided an effective method to distinguish six C38 isomers. The NEXAFS spectra can accurately provide virtual orbital information and effectively reflect the electronic and chemical structure of the system, so it is very effective against distinguishing the six C38 fullerene isomers. In this paper, the spectra generated by different types of carbon atoms in each C38 isomer have been well explored, which provides a theoretical basis for further research on the source of spectral characteristics.