Novel BC2N Nanocages: A DFT Investigation

We modeled and studied three types of novel B₁₂C₂₄N₁₂ cages. The structure of these cages was inspired by those of BC₂N nanotubes and the B₂₄N₂₄ fulborene skeleton. Density functional theory was used to investigate the various properties of the cages. All three isomers of B₁₂C₂₄N₁₂ were vibrationally stable. The highest occupied molecular orbital‐lowest unoccupied molecular orbital band gap was dependent on the BC₂N cage type. The B₁₂C₂₄N₁₂‐II cage was the most favorable nanocage and exhibited a large electric dipole moment. Natural bonding orbital (NBO) analysis confirmed the existence of lone pairs and unoccupied orbitals in the B₁₂C₂₄N₁₂ cages. New donor–acceptor interactions of natural MOs (Molecular Orbitals) were observed in BC₂N nanocages. The NBO and atomic polar tensor charges appeared to be fairly well correlated, showing that atomic charges can be obtained at a lower computational cost in this way.