Abstract
X-ray photoelectron spectra (XPS), near-edge X-ray absorption fine structure spectra (NEXAFS), and X-ray emission spectroscopy (XES), as well as the ground-state electronic/geometrical structures about the significant classical isolated-pentagon rule (IPR) isomer D3h-#24109C78, the non-IPR isomers C2-#22010C78 and C1-#23863C78, and the nonclassical isomer C2-C78(NC2) with its chlorinated derivative C2-C78(NC2)Cl24, which are newly obtained in the experiment, have been calculated at the density functional theory (DFT) level. Significant differences have been observed in the electronic structure and the X-ray spectra. All X-ray spectra have shown strong isomer dependence; consequently, the “fingerprint” in X-ray spectra shows a very effective way to isolate the fullerene isomers above. As a result, this work indicates that X-ray spectroscopy can provide valuable identification for classical and nonclassical fullerenes as well as their derivatives on experimental and theoretical studies.
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