Theoretical identification of C34 isomers by XPS and NEXAFS spectra

[Display omitted] •The carbon K-edge XPS and NEXAFS spectra of six C34 isomers are theoretically calculated.•The XPS mainly show visible dependence on the fullerene isomers with different symmetries.•Strong isomer identification is found in the NEXAFS spectra. Six C34 isomers were theoretically identified by X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra. The XPS and NEXAFS spectra of K-edge for all non-equivalent carbon atoms were simulated by density functional theory method combined with the full core-hole potentials. The XPS spectra mainly showed dependence on the isomers with different symmetries. Strong isomer identification of the NEXAFS spectra for C34 was found and discussed in detail. Furthermore, the spectra components of carbon atoms with different local environment were explored. The NEXAFS spectra dependence on the local structure of fullerene was discussed as well.