Energy Spectrum and Optical Absorption Spectra of Fullerene C76 Isomers and Endohedral Metal Complexes on Their Basis Within the Limits of the Concept of a Strongly Correlated State

Abstract

The energy spectra of five fullerene C₇₆ isomers are calculated for the Hubbard model in the static fluctuation approximation. Based on the spectra obtained, the optical absorption spectra of pure fullerene C₇₆ represented by the isomer of symmetry D₂ and endohedral Lu₂@C₇₆, Sm@C₇₆, and DySc₂N@C₇₆ metal complexes are calculated. The calculated optical absorption spectra agree qualitatively well with the available experimental data, thereby indicating a need to consider the strong Coulomb interactions in the study of the π-electron fullerene subsystem.