期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 13, 页码 2687-2691出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp312525j
关键词
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资金
- U.S. National Science Foundation [CHE-CAREER 0844999]
- Department of Energy [DE-SC0006863]
- Alfred P. Sloan Foundation
- Gaussian Inc.
- University of Washington
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [844999] Funding Source: National Science Foundation
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.
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