Abstract
ABSTRACTThe six most stable isomers of C36 fullerene (8Cs-C36, 9C2v-C36, 11C2-C36, 12C2-C36, 14D2d-C36, 15D6h-C36) have been distinguished in theory by analysing their C1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, which are both simulated by the combination of density functional theory and full-core-hole potential approximation. The NEXAFS spectra exhibit stronger sensitivity to the structures of studied C36 molecules than the XPS; it can be regarded as an effective technology to distinguish the isomers of C36 fullerene. In addition, the decomposed spectra describing the influence of Carbon atoms with different local environments to the total spectra have also been discussed in detail. The results show that the spectral differences are mainly due to the distinct combinations of the Carbon atoms.
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