Structure and Electronic Characteristics of New Graphyne-Like Fullerenes of Boron Nitride: Quantum-Chemical Modelling

Atomic models are proposed and quantum-chemical modelling is undertaken for hypothetical graphyne-like fullerenes of boron nitride. The electronic structure and interatomic interactions are discussed for the case of the B₁₆N₁₆ and B₄₈N₄₈ molecules. The proposed polyhedral boron–nitrogen molecules, having stable dielectric characteristics and highly porous structure, may be of interest for the creation a family of new intercalated nanomaterials based on these nanoparticles.