CHARACTERIZATION OF FULLERENES OBTAINED FROM BORON NITRITE CONTAININGGRAPHITE-ELECTRODES - ELECTRONIC-STRUCTURE OF C60-X-YBXNY AND DEFORMED C-60

The electronic structure of C-60 molecules with carbon substituted by other elements such as boron or nitrogen has been calculated for molec ules in the singlet state with even number of electrons. Therefore, in the case of boron and nitrogen substituents, calculations have been p erformed for ionized molecules. The results obtained from our density functional calculations prove than in the C60-x-yBxNy molecules both H OMO and LUMO levels are split due to the lower symmetry of the molecul e. Influence of deformation of C-60 molecules on electronic states, wh ich is interesting because fullerenes may undergo deformation in solva te crystals, is also shown. These C59B and C59N, as well as C58BN mole cules are of special interest because samples containing such species can be prepared. The Electron Spin Resonance (ESR) in those samples di ffers from the results obtained in pure C-60 samples, it consists of s everal lines which are very sensitive to the temperature.