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 C-38 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 C-38 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 C-38 fullerene isomers. In this paper, the spectra generated by different types of carbon atoms in each C-38 isomer have been well explored, which provides a theoretical basis for further research on the source of spectral characteristics. [GRAPHICS] .