Abstract
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.
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