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.
Gao
Bin
B
Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.
Liu
Lei
L
Wang
Chunru
C
Wu
Ziyu
Z
Luo
Yi
Y