The results of semiempirical calculations on the heterofullerence C24N4 and its boron-nitrogen analogs B6N10C12 (the smallest CBN ball) are presented in accordance with considerations of chemical bondings and geometries. The structures and relative properties of the 28-atom cages, C28, C24N4, and B6N10C12, were investigated using semiempirical methods contained in the MOPAC program. C24N4 and B6N10C12 have Td and C3 symmetry, respectively. B6N10C12 has four geometric isomers, and their optimized structures were determined. The ionization energies, vibrational frequencies, ir intensities, and various thermodynamic properties (including entropy and heat capacity) for C24N4 and B6N10C12 were calculated by the mndo method. The evidence suggests that a B6N10C12 cage is more stable than that of C24N4. Possible experimental methods to prepare B6N10C12 are also proposed.
International journal of quantum chemistry 57(3), pp.465-470