The electronic structure of C60molecules 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 C60-x-yBxNymolecules both HOMO and LUMO levels are split due to the lower symmetry of the molecule Influence of deformation of C60molecules 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 C60samples, it consists of several lines which are very sensitive to the temperature.
展开▼
