ELECTRONIC-STRUCTURE AND BOND-ENERGIES OF FULLERENES C-60, C-70, C-76, AND C-78

A versatile method of modelling irregular molecular systems is applied to gain an insight into the electronic structure and calculate the en ergetics of fullerenes C-60 and C-70 and the most stable isomers of C- 76 and C-78. As was apparent after the correlation of the results with the experimental data and calculations by other methods, the proposed approximation is no less accurate than alternative models claimed to be more rigorous. An important outcome of our investigation is classif ication of the electron shells of fullerenes as superatoms, which allo ws for pi - sigma mixing.