Abstract
The C<sub>60</sub> fullerene, characterized by its <i>I</i><sub><i>h</i></sub> 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><sub><i>h</i></sub> symmetry. Inspired by the recent synthesis of hydrogen boride sheets, which possess isostructural hexagonal geometry with graphene sheets, we explore the feasibility of the H<sub>60</sub>B<sub>60</sub> fullerene based on energetics within the framework of density-functional theory. We compare the total energies of H<sub>60</sub>B<sub>60</sub> and C<sub>60</sub> fullerenes with those of HB and graphene sheets, and it is found that a couple of H<sub>60</sub>B<sub>60</sub> fullerenes should be stable once they are formed. Furthermore, we discuss the electronic properties of H<sub>60</sub>B<sub>60</sub> fullerenes and their potential applications, such as a hydrogen storage material. The present results provide a firm theoretical foundation for the H<sub>60</sub>B<sub>60</sub> fullerene as one of the most interesting and important synthetic targets in the fields of nanoscience and nanotechnology.
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- 2025
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Toranosuke Takagi,
Masayuki Toyoda,
Susumu Saito
(2025).
Stability and Electronic Properties of Hydrogen Boride Fullerenes: A First-Principles Study.
Inorganic Chemistry
.
https://doi.org/10.1021/acs.inorgchem.5c04042
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- DOI
- 10.1021/acs.inorgchem.5c04042