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学科主题: 物理化学
题名: Mobility Anisotropic Function in Organic Semiconductors Based on Marcus theory
作者: Wen SH(温书豪) ;  Li A(李安) ;  JunlingSong ;  Deng WQ(邓伟侨) ;  Han KL(韩克利) ;  WilliamA.GoddardIII
会议名称: The X International Workshop on Quantum Reactive Scattering
会议日期: 2009-6-6
出版日期: 2009-06-06
会议地点: 中国
通讯作者: 邓伟侨 ;  韩克利 ;  William A. Goddard III
部门归属: 十一室
主办者: 第十届国际量子反应散射会议
摘要: We report a first-principle based simulation model (combining Quantum Mechanics calculations with Marcus theory) that provides a mobility orientation function establishing the quantitative relationship between angular-resolution anisotropic mobilities and molecular packing architecture parameters (r, θ and γ) and underlying electronic properties (electronic coupling V and reorganization energies λ) of organic materials. 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 experiments.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113942
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Wen SH,Li A,JunlingSong,et al. Mobility Anisotropic Function in Organic Semiconductors Based on Marcus theory[C]. 见:The X International Workshop on Quantum Reactive Scattering. 中国. 2009-6-6.
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