The linear optical and magneto-optical susceptibilities and geometric effects of nine La@C82 (C82) crystal isomers

Abstract

Using the extended Su-Schrieffer-Heeger model in conjunction with the local field method and Ewald method, we have calculated the linear susceptibility χ for nine different La@C82 (C82) crystal isomers. Our numerical calculation results indicate that the spectral shapes of the susceptibilities tensor of the La@C82 (C82) crystal turn out to be determined mainly by the geometrical distributions of the pentagons in the fullerene and endohedral structures.