从分子水平研究电子传递.pdfVIP

物理化学学报(Wuli Huaxue Xuebao) 1472 Acta Phys. -Chim. Sin., 2009, 25(7) ：1472-1480 July [Review] 从分子水平研究电子传递 赵健伟* 刘洪梅 倪文彬 郭 彦 尹 星 (南京大学化学化工学院, 生命分析化学教育部重点实验室, 南京 210008) 摘要： 有机分子中电子传递受到诸多因素的影响, 纳米电极、界面、环境和分子本身都是必须要系统考察的因 素. 本文从理论模拟和实验研究两个方面总结了在分子尺度上电子传递研究的最新进展. 着重讨论了分子动力 学方法模拟纳米电极的制备, 量子化学方法研究电场作用下的分子构象及分子电导, 另外还讨论了扫描隧道显 微术和电化学方法研究单分子结的电子传递. 分子电子传递的研究不仅涉及微观的实验测量, 从宏观的实验结 果通过合理的分析推导, 也可以得到微观的信息. 关键词： 量子化学; 电子传递; 分子动力学模拟; 电化学; 扫描隧道显微术 中图分类号： O641; O646 Electron Transfer Studied at the Molecular Level ZHAO Jian-Wei* LIU Hong-Mei NI Wen-Bin GUO Yan YIN Xing (Key Laboratory of Analytical Chemistry for Life Science, Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, P. R. China) Abstract ： Electron transfer through organic molecules is affected by several factors. The influence of electrodes, the interface between the organic molecule and electrodes, the environment and the molecular structure should be considered. In this paper, we reviewed theoretical and experimental studies of molecular electron transfer, such as the molecular dynamics simulations on the formation of the metallic electrodes, quantum chemistry studies on molecular conformation and conductance, and experimental studies of electron transfer in molecular junction using scanning probe microscopy and electrochemistry. Among the experimental methods, microscopic techniques such as scanning probe microscopy have been developed