物理化学学报 >> 2004, Vol. 20 >> Issue (08S): 995-1002.doi: 10.3866/PKU.WHXB200408zk16

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单分子器件电子输运性质的理论研究

武晓君;李群祥;黄静;杨金龙   

  1. 中国科学技术大学合肥微尺度物质科学国家实验室（筹），合肥　230026
  • 收稿日期:2003-12-24 修回日期:2004-03-22 发布日期:2004-08-15
  • 通讯作者: 杨金龙 E-mail:jlyang@ustc.edu.cn

Theoretical Study on the Electron Transport Properties of Single Molecular Bridge

Wu Xiao-Jun;Li Qun-Xiang;Huang Jing;Yang Jin-Long   

  1. Hefei National Laboratory of Physical Science at Microscale, University of Science and Technology of China, Hefei　230026
  • Received:2003-12-24 Revised:2004-03-22 Published:2004-08-15
  • Contact: Yang Jin-Long E-mail:jlyang@ustc.edu.cn

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摘要： 对当前单分子器件的理论和实验的研究进展作了简短评述，并简要介绍电子输运理论，最后给出一个基于非平衡态格林函数电子输运理论的全自洽方法，研究单个水分子在Au（111）电极之间的输运性质的计算实例.研究结果表明由于水分子与电极之间存在较强的杂化作用，水分子的分立能级间距大，在小偏压范围内，水分子的特征已经被淹没在杂化能级之中.体系的电势变化主要发生在水分子局域区间，其电子输运行为主要是一个单通道过程.

关键词: 分子器件, 水, 电子结构, 输运性质

Abstract: In this review the highlights of both experimental and theoretical studies on single molecular device as well as the standard elastic electronic transport theory combining with Green′s function technique are introduced concisely. A theoretical study on transport properties of a H2O molecule bridged between two Au(111) surface is carried out by using full self-consistent first-principles method and non-equilibrium Green′s functions method. The results show that there is a strong hybridization between H2O molecule and Au surface atoms of the electrodes. The molecular character of H2O molecule is largely conserved by states of Au atoms of electrodes at a small bias voltage. The potential distribution locates the local region around H2O molecule. The conductance of a single H2O molecule bridged between two Au electrodes is mainly contributed by a single channel.

Key words: Single molecular device, H2O, Electronic structure, 　Transport property