Influence of defects in the carbon network on the static polarizability of fullerenes

The static polarizability of the C-60, C-70, C-80, and C-186 fullerenes has been calculated within the semiempirical MNDO approximation implemented in the MOPAC quantum-chemical program package. It is demonstrated that the results obtained are comparable with experimental data and the results of the ab initio B3LYP method using the 6-31G(d, p) basis set. The influence of topological defects (five-, seven-, and eight-membered rings), vacancies produced by removing pentagons, and nitrogen and boron atoms on the geometric parameters and the polarizability of the C-60, C-240, and C-540 fullerenes has been investigated by the MNDO method. It is revealed that the polarizability of the fullerene with topological defects is higher than the polarizability of the perfect icosahedral fullerene. The formation of vacancies in the carbon cage leads to a linear decrease in the polarizability of the fullerene and an increase in the specific polarizability. The polarizability of the heterofullerene with nitrogen or boron atoms spaced apart in the carbon cage is higher than that of the fullerene with heteroatoms located adjacent to each other.