Characterization of Fullerenes Obtained from Boron Nitrite Containing Graphite Electrodes: Electronic Structure of C_60-X-YB_XN_Y and Deformed C₆₀

Abstract

The electronic structure of C₆₀ molecules with carbon substituted by other elements such as boron or nitrogen has been calculated for molecules in the singlet state with even number of electrons. Therefore, in the case of boron and nitrogen substituents, calculations have been performed for ionized molecules. The results obtained from our density functional calculations prove than in the C_60-x-yB_xN_y molecules both HOMO and LUMO levels are split due to the lower symmetry of the molecule Influence of deformation of C₆₀ molecules on electronic states, which is interesting because fullerenes may undergo deformation in solvate crystals, is also shown These C₅₉B and C₅₉N, as well as C₅₈BN molecules are of special interest because samples containing such species can be prepared The Electron Spin Resonance (ESR) in those samples differs from the results obtained in pure C₆₀ samples, it consists of several lines which are very sensitive to the temperature.