Spectral identification of fullerene C82 isomers

摘要

Ultraviolet photoelectron spectra (UPS) of C82 isomers have been calculated using hybrid density functional theory in combination with the Gelius model [Proceedings of the International Conference on Electron spectroscopy,edited by D.A.Shirley (North-Holland,Amsterdam,1972),p.311;J.Electron Spectrosc.Relat.Phenom.5,985 (1974)].The calculated UPS spectra are found to be isomer dependent and in good agreement with the experimental counterparts.Near-edge x-ray absorption fine structure (NEXAFS),x-ray photoelectron spectroscopy (XPS),x-ray emission spectroscopy,and the resonant inelastic x-ray scattering (RIXS) spectra of three important isomers [3(C2),6(C_S),and 9(C_(2v))] have also been simulated.Strong isomer dependence has also been found for NEXAFS,XPS,and RIXS spectra.