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. T
he calculated results indicate that the cage molecule C12B24N24 has a relat
ive large HOMO-LUMO energy gap and a low rigidity The structures and stabil
ity of six possible isomers of C2B4N4 are used to suggest a possible transf
ormation path from the pentagon CB2N2 to the C12B24N24 materials. (C) 2001
John Wiley & Sons, Inc.