Abstract
On the basis of the time-dependent density functional theory (TD-DFT) method, two C isomers and three C isomers were theoretically distinguished by C 1s X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of the carbon K-edges. The NEXAFS spectra exhibit a strong dependence on the symmetries of the five different kinds of isomers in comparison to XPS. So it can be well employed to identify the two kinds of C isomers and three kinds of C isomers by NEXAFS spectra. Besides, the spectra, which are generated by carbon atoms with different chemical environments in fullerene are also studied, so as to determine the source of each characteristic peak in the total spectra.
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