A Comparative DFT Study on Structural and Electronic Properties of C24 and Some of Its Derivatives: C12B6N6, B6N6C12 and B12N12

The structural stabilities, geometry and electronic properties of C24 and some its heterofullerenederivatives are compared at the B3LYP/6-311-EFG**//B3LYP/6-31+G* level of theory. Vibrationalfrequency calculations show that all the systems are true minima. The calculated binding energies ofheterofullerenes show C24 as the, most stable fullerenes by 9.03eV/atom. While decreasing bindingenergy in C12B6N6, B6N6C12 and B12Ni2 through increasing their HOMO-LUMO gap, theconductivity of them is increasing. High point charges are predicted to establish an overall chargetransfer on the surface of heterofullerene. 13C NMR of C24 fullerene consists of two lines. Dopedmodels show several lines at different positions relative to lines for C24 fullerene. Boron, nitrogen,and carbon adopt different roles around carbon sites. The Nucleus-independent chemical shift(NICS) calculations show more negative NICS values in BN-substituted heterofullerenes than thoseOf C24.