Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states

X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as ground-state electronic/geometrical structures of two Ih-symmetry-breaking C60 isomers (C2v- and Cs-symmetry, respectively) and their chlorinated species have been simulated at the density functional theory level. Effective changes in the electronic structure and simulated X-ray spectra have been observed after chlorination. Both spectra show strong isomer dependence, therefore the ‘fingerprints’ in the X-ray spectra provide a valuable way for isomer identification in further experimental and theoretical studies.