| 分子间相互作用对硫醇分子膜电输运性质的影响 |
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| 引用本文： | 李英德,李宗良,王传奎.分子间相互作用对硫醇分子膜电输运性质的影响[J].计算物理,2011,28(4):605-610. |
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| 作者姓名： | 李英德 李宗良 王传奎 |
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| 作者单位： | 1. 山东师范大学物理与电子科学学院,山东济南250014;潍坊学院物理与电子科学学院,山东潍坊261061
2. 山东师范大学物理与电子科学学院,山东济南,250014 |
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| 基金项目： | 国家自然科学基金(10804064); 山东省自然科学基金(ZR2010AL024)资助项目 |
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| 摘 要： | 利用密度泛函理论和弹性散射格林函数方法,对硫醇分子膜的电学特性进行模拟.计算结果表明,由于分子间的相互作用,导致分子膜的导电能力比单分子提高2～3个数量级.分子结的导电能力随着压力增加而增加,电极距离的变化使分子与电极以及分子间的藕合增强、分子结的链内隧穿和链间隧穿几率增大,导致电流增加.
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| 关 键 词： | 压力 烷烃硫醇分子 电输运性质 分子电子学 |
Electronic Transport Properties of Alkanemonothiol Molecular Membranes:Molecular Interactions |
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| LI Yingde,LI Zongliang,WANG Chuankui.Electronic Transport Properties of Alkanemonothiol Molecular Membranes:Molecular Interactions[J].Chinese Journal of Computational Physics,2011,28(4):605-610. |
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| Authors: | LI Yingde LI Zongliang WANG Chuankui |
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| Institution: | LI Yingde1,2,LI Zongliang1,WANG Chuankui1(1.College of Physics and Electronic Science,Shandong Normal University,Jinan 250014,China,2.College of Physics and Electronic Science,Weifang University,Weifang 261061,China) |
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| Abstract: | With density functional theory(DFT) and elastic scattering Green's function method,electronic transport of alkanemonothiol molecular membranes were simulated theoretically.It shows that conductive ability of molecular membranes increased 2 to 3 orders of magnitude than that of a single molecule due to interaction between molecules.Conductive ability of a molecular junction increases with increasing external force.Increase of current is mainly due to increased probability of tunneling within and between chai... |
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| Keywords: | external force alkanemonothiol molecule electronic transport properties molecular electronics |
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