title: Solvent effects on intramolecular charge transfer dynamics in a fullerene derivative.
abstract: We present a real-time time-dependent density functional theory (RT-TDDFT) investigation of exciton dynamics in a C60 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.
authors.affiliation: Department of Chemistry, University of Washington, Seattle, Washington 98195, USA. chapmanc@uw.edu
authors.forename: Craig T
authors.initials: CT
authors.lastname: Chapman
authors.forename: Wenkel
authors.initials: W
authors.lastname: Liang
authors.forename: Xiaosong
authors.initials: X
authors.lastname: Li