The properties and possible transformation path for C12B24N24

摘要

The structure and frequencies of C12B24N24 have been calculated by means of an ab initio method. By comparing the average bond energies with C-60, the calculated results predict that the cage C12B24N24 is a stable molecule. The calculated results indicate that the cage molecule C12B24N24 has a relative large HOMO-LUMO energy gap and a low rigidity The structures and stability of six possible isomers of C2B4N4 are used to suggest a possible transformation path from the pentagon CB2N2 to the C12B24N24 materials. (C) 2001 John Wiley & Sons, Inc.