Energy and optical absorption spectra of endohedral metallofullerenes with Gd or Ho as strongly correlated π-electron systems

Abstract

Isomerically pure endohedral metallofullerenes Gd@C82(C2v), Ho@C₈₂(C_2v), and their monoanions have been synthesized and separated. The optical absorption spectra of solutions of obtained compounds in o-dichlorobenzene have been studied. Within the Hubbard model, the energy spectrum of isomer of C_2v symmetry (no. 9) of fullerene С₈₂ has been calculated. Based on the obtained spectrum, optical absorption spectra of endohedral metallofullerenes Gd@C₈₂ and Ho@C₈₂ and their monoanions have been simulated. The calculated optical absorption spectra have been compared with experimental ones; it has been found that qualitative agreement between them is observed.