Stability and Electronic Properties of Hydrogen Boride Fullerenes: A First-Principles Study

The C₆₀ fullerene, characterized by its <i>I</i>_<i>h</i> symmetry and spherical shape, has garnered widespread attention due to its unique structure and functionalities. While numerous studies have attempted to construct similar spherical molecules using elements other than carbon, none have successfully realized isostructural molecules with <i>I</i>_<i>h</i> symmetry. Inspired by the recent synthesis of hydrogen boride sheets, which possess isostructural hexagonal geometry with graphene sheets, we explore the feasibility of the H₆₀B₆₀ fullerene based on energetics within the framework of density-functional theory. We compare the total energies of H₆₀B₆₀ and C₆₀ fullerenes with those of HB and graphene sheets, and it is found that a couple of H₆₀B₆₀ fullerenes should be stable once they are formed. Furthermore, we discuss the electronic properties of H₆₀B₆₀ fullerenes and their potential applications, such as a hydrogen storage material. The present results provide a firm theoretical foundation for the H₆₀B₆₀ fullerene as one of the most interesting and important synthetic targets in the fields of nanoscience and nanotechnology.