Theoretical studies on structures and spectral properties for two C86 isomers and their chlorinated derivatives

Abstract

ABSTRACTThe near-edge X-ray absorption fine structure (NEXAFS) spectra and the X-ray photoelectron spectroscopy (XPS), as well as the geometrical structures of two C isomers (C(16), C(17)) and their corresponding chlorinated derivatives (C(16) Cl, C(17)Cl) which were newly purified have been investigated by the density functional theory (DFT). The variations of molecular structure, electronic structure and simulated spectra for C isomers after chlorination have been illustrated. Then, the above-mentioned C isomers and their chlorinated derivatives have been identified by the NEXAFS and XPS spectra which show the dependence on the local structure. Furthermore, we have also traced the source of the features in the total spectra by the spectral exploration of each component, which is very helpful for the further study of newly captured fullerene isomers and their derivatives.In this manuscript, we have performed first-principles simulation of the C1s X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure spectra (NEXAFS) for two C86 fullerene isomers and the related chlorinated species. The variations of molecular structure, electronic structure and simulated spectra for C86 isomers after chlorination have been illustrated. The above-mentioned C86 isomers and their chlorinated derivatives were identified by the NEXAFS and XPS spectra which show strong dependence on the local structure. Furthermore, we have also traced the source of the features in the total spectra by the spectral exploration of each component. The investigations on newly synthesized fullerenes and derivatives are effectively valuable and stimulative for the experimental researches in future.