Spectral identification of fullerene C82 isomers

Ultraviolet photoelectron spectra (UPS) of C(82) 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(C(2)), 6(C(s)), and 9(C(2v))] have also been simulated. Strong isomer dependence has also been found for NEXAFS, XPS, and RIXS spectra.