Solvent effects on intramolecular charge transfer dynamics in a fullerene derivative.

Academic Article

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

  • Chapman, Craig
  • Liang, Wenkel
  • Li, Xiaosong
  • Status

    Publication Date

  • April 4, 2013
  • Published In

    Digital Object Identifier (doi)

    Pubmed Id

  • 23488727
  • Start Page

  • 2687
  • End Page

  • 2691
  • Volume

  • 117
  • Issue

  • 13