期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 113, 期 26, 页码 8813-8819出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp900512s
关键词
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资金
- RG54/07 [M52110068]
- NKBRSF [2007CB815202]
- NSFC [20833008]
- FENA MARCO
We report a simple first-principles-based simulation model (combining quantum mechanics with Marcus-Hush theory) that provides the quantitative structural relationships between angular resolution anisotropic hole mobility and molecular structures and packing. We validate that this model correctly predicts the anisotropic hole mobilities of ruberene, pentacene, tetracene, 5,11-dichlorotetracene (DCT), and hexathiapentacene (HTP), leading to results in good agreement with experiment.
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