Journal of Chemical Physics, Vol.106, No.23, 9634-9638, 1997
Photoinduced Charge-Transfer in Conducting Polymer C-60 Composites
We propose a simple model for photoinduced charge transfer in conducting polymer C-60 composites. Our model consists of coupled Su-Schrieffer-Heeger models for a single polymer chain and a C-60 molecule. We have included the coupling of the molecular vibrations to the pi electrons but have neglected explicit electron-electron interaction, Using adiabatic and nonadiabatic molecular dynamics, we find photoinduced electron transfer takes place in 200-300 fs. This is consistent with an experimental upper bound of 300 fs, Nonadiabatic effects tend to average out pronounced oscillatory behavior in the adiabatic calculations.
Keywords:QUANTUM-LATTICE FLUCTUATIONS;CONJUGATED POLYMERS;MOLECULAR-DYNAMICS;ELECTRON-TRANSFER;C60;TRANSITIONS;POLARONS