Core-Hole Excitation Spectra of the Oxides and Hydrates of Fullerene C 60 and Azafullerene C 59 N.

The interaction of fullerenes and their derivatives with environmental molecules such as oxygen or water was crucial for the rational design of low-dimensional materials and devices. In this paper, the near-edge X-ray absorption fine structure (NEXAFS), X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) shake-up satellites were employed to distinguish the oxides and hydrates of the fullerene C 60 and azafullerene C 59 N families. The study includes various isomers, such as the open [5,6] and closed [6,6] isomers of C 60 O, C 60 H(OH), C 60 -O-C 60 , C 60 H-O-C 60 H, C 59 N(OH) and C 59 N-O-C 59 N, based on density functional theory. These soft X-ray spectra offered comprehensive insights into the molecular orbitals of these azafullerene molecular groups. The oxygen K -edge NEXAFS, carbon and oxygen K -edge XPS shake-up satellite spectra provided valuable tools for distinguishing oxides or hydrates of fullerene C 60 and azafullerene C 59 N. Our findings could significantly benefit the development of fullerene functional molecular materials and expand the application scope of soft X-ray spectroscopy as a molecular fingerprinting tool for the fullerene family.