Polarization energies in oligoacene semiconductor crystals
Polarization energies in oligoacene semiconductor crystals
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DOI：
10.1021/ja8017797
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发表时间：
2008-09-17
影响因子：
15
通讯作者：
Bredas, Jean-Luc
中科院分区：
文献类型：
--
作者：
Norton, Joseph E.;Bredas, Jean-Luc
电子极化的环境和核弛豫，伴随着电荷载流子的表征是基本的晶体，多晶和无定形有机固体中的电荷传输。为了研究局域带电载流子的极化效应，我们使用量子/经典QM/MM方法与电荷重新分配和极化力场计划，并将其应用到萘并五苯晶体。我们描述了这些oligoacene的分子晶体结构中的电子极化能的全面调查的结果，以及讨论模型oligoacene系统计算的核弛豫能的演变。
Characterization of the electronically polarized environment and the nuclear relaxation that accompanies charge carriers is fundamental to charge transport in crystalline, polycrystalline, and amorphous organic solids. To study the polarization effects of localized charged carriers, we use quantum/classical QM/MM approaches with charge redistribution and polarizable force field schemes and apply them to crystals of naphthalene through pentacene. We describe the results of a comprehensive investigation of the electronic polarization energies in molecular crystal structures of these oligoacenes and discuss as well the evolution of the nuclear relaxation energies calculated for model oligoacene systems.