Boron-nitrogen analogues of the fullerenes: electronic and structural properties

On the basis of a systematic density functional tight-binding study of boron-nitrogen polyhedra (BN)x composed entirely of four- and six-membered rings, it is predicted that octahedron-like structures B12N12, B16N16 and B28N28 are “magic” (i.e. anomalously stable) clusters. The infrared spectrum of B12N12 is predicted. The similarities and differences between these “inorganic fullerenes” and the carbon-based equivalents are outlined. Ahigh stability of the (BN)x clusters is found to correlate with a large HOMO-LUMO gap.