| 有机分子电子输运性质的计算与分析 |
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| 引用本文： | 刘瑞金,王传奎.有机分子电子输运性质的计算与分析[J].计算物理,2009,26(4):624-628. |
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| 作者姓名： | 刘瑞金 王传奎 |
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| 作者单位： | 1. 山东理工大学物理与光电信息技术学院, 山东 淄博 255049;2. 山东师范大学物理与电子科学学院, 山东 济南 255014 |
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| 摘 要： | 从第一性原理出发,采用杂化的密度泛函理论和弹性散射格林函数法,计算有机分子4,4'-二巯基二苯醚分子的电子结构并研究其电子输运性质.计算结果表明,电场对分子系统电子结构有明显的影响,电流、电导表现为非线性变化,与不考虑电场作用时相比,更为接近实验结果.
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| 关 键 词： | 电子结构 伏安特性 分子电子学 |
| 收稿时间： | 2008-01-21 |
| 修稿时间： | 2008-05-30 |
Electronic Transport of an Organic Molecule |
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| LIU Ruijin,WANG Chuankui.Electronic Transport of an Organic Molecule[J].Chinese Journal of Computational Physics,2009,26(4):624-628. |
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| Authors: | LIU Ruijin WANG Chuankui |
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| Institution: | 1. College of Physics and Optoelectronic Information Technology, Shandong University of Technology, Zibo 255049, China;2. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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| Abstract: | With first principle and hybrid density functional theory,electronic structrue of an organic molecule bis-(4-mercaptophenyl)-ether is calculated.Electronic transport is studied by elastic scattering Green function method.It shows that electronic field has obvious influence on electronic structrue of molecular system.The current and conductance exhibit nonlinear changes.They are close to experimental results. |
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| Keywords: | electronic structure volt-ampere properties molecular electronics |
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