Modeling of the dynamics of charge separation in an excited poly(phenylene vinylene)/C60 system -: art. no. 035206

The dynamics of charge separation in an excited poly(phenylene vinylene) chain coupled to a C-60 has been investigated. A charge-transfer time of around 200 fs was found, preceded by a delay time. The scenario of further electron migration in a system of three coupled C-60 molecules under an electric field was also simulated. The calculations were performed by employing an extended version of the Su-Schrieffer-Heeger model in which bond-length deviations as well as angular changes are included as classical harmonic potentials.