Structure and stability of boron nitride cages

The structure and energy of boron nitrides, (BN)n (n = 10-41), have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP/6-31G* level of theory. Among these, the Th symmetrical (BN)12 cluster has been confirmed to be the most stable cage on the basis of the calculated disproportation energy and binding energy per BN unit.