Optical absorption spectra of A6C60 and A6C70: Reduction of effective Coulomb interactions in Frenkel excitons

Abstract

We theoretically investigate optical absorption spectra of $\soc^{6-}$ and $\rug^{6-}$, and discuss relations with the optical properties of alkali metal doped fullerides $A_6\soc$ and $A_6\rug$. This is a valid approach for systems where Frenkel exciton effects are dominant. We use a tight binding model with long ranged Coulomb interactions and bond disorder. Optical spectra are obtained by the Hartree-Fock approximation and the configuration interaction method. We find that the Coulomb interaction parameters, which are relevant to the optical spectra of $A_6\soc$ ($A_6\rug$) in order to explain the excitation energies and relative oscillator strengths of absorption peaks, are almost the half of those of the neutral $\soc$ ($\rug$). The reduction of the effective Coulomb interactions is concluded for the heavily doped case of $\soc$ and $\rug$. This finding is closely related with the experimental fact that dielectric constants of fullerides which are maximumly doped with alkali metals become about twice as large as those of the neutral systems.