The Energy Spectrum and Optical Absorption Spectrum of Endohedral Fullerenes Lu3N@C80 and Y3N@С80 within the Hubbard Model

Abstract

Abstract: The anticommutator Green’s functions and energy spectra of fullerene С80 and endohedral fullerenes Lu3N@C80 and Y3N@С80 with symmetry group Ih are obtained analytically within the Hubbard model in the static fluctuation approximation. Their energy states are classified and allowed transitions in the energy spectra of the С80, Lu3N@C80 and Y3N@С80 molecules are determined using group-theory methods. The experimentally observed optical absorption bands of endohedral fullerenes Lu3N@C80 and Y3N@С80 are interpreted based on the energy spectra.