Эндоэдральный фуллерен Sm@C-=SUB=-80-=/SUB=-: электронное строение, оптические свойства

Abstract

Taking into account the strong intra-node Coulomb interaction (10 eV), the energy spectrum of endohedral metallofullerene Sm@C80 is calculated. Based on the theoretical energy spectrum, the optical absorption spectrum of this compound is obtained. Comparison of the theoretical curves of the optical absorption spectrum obtained at different values of charge transfer from the embedded Sm atom with the experimental one with the corresponding experimental curve did not allow to establish the value of charge transfer. But despite this, the qualitative coincidence of the experimental curve with the theoretical ones indicates the adequacy of our model proposed for studying the electronic structure of endohedral fullerenes