Electronic structure and conditions for the chemical stabilization of fullerene C-28. Heterofullerenes C24B4 and C24N4

The nonempirical electron density functional method was used in the discret e-variational scheme to perform self-consistent calculations of the electro nic structure of C-28 fullerene and its derivatives, hetero-fullerenes C24B 4 and C24N4, obtained as a result of the partial substitution of the carbon atoms in fullerene by the donor (N) or acceptor (B) atoms. The relative ch emical stability and specific electronic states and charge distributions ar e discussed, as well as the nature of the chemical bonds in the series C24B 4-C-28-C24N4. Hetero-fullerene C24B4 was found to have the highest stabilit y.