Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative

We present a real-time time-dependent density functional theory (RT-TDDFT) investigation of exciton dynamics in a C-60 derivative, including solvent effects in the real-time time-dependent polarizable continuum model (RT-TDPCM). Dynamical simulations are carried out to gauge the ability of solvents to enhance ligand-to-fullerene charge transfer following photoexcitation. Solvent stabilization of charge transfer states and solute-solvent interactions lead to nonintuitive changes in electron-hole dynamics. An amplification factor of 1.5 in the molecular dipole oscillation, a measure of charge transfer, is achieved by inclusion of a time-dependent solvent environment.