“…Besides, a further investigation into the electronic structures and spectroscopic properties by X-ray methods would be beneficial to gain a deeper comprehension in many respects. These techniques are widely used in the qualitative analysis of compounds and have been used to identify the electronic structures of many molecules, surfaces, or bulk materials, such as fullerenes, DNAs, carbon nanotubes, and so forth. − Quite a few X-ray spectroscopy calculations for the identification of fullerene isomers and their derivatives have been completed successfully, such as C 54 , C 74 , C 78 , C 58 , C 60 , and C 72 . X-ray photoelectron spectroscopy (XPS) provides the information of the core orbital by ionization of nuclear electrons, while near-edge X-ray absorption fine structure (NEXAFS) gives the features of virtual orbitals through excitation of core electrons to virtual orbitals.…”