电极接触构型对辛烷硫醇分子非弹性电子隧穿谱的影响  

The effect of electrodes contact structures on the inelastic electron tunneling spectroscopy characteristics of octanethiol molecular device

作　　者：冷建材[1,2] 蔺丽丽[1] 王传奎[1] 

机构地区：[1]山东师范大学物理与电子科学学腕,济南250014 [2]山东轻工业学院数理学院,济南250353

出　　处：《原子与分子物理学报》2010年第2期259-263,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10674084,10804064)

摘　　要：本文选取辛烷硫醇分子通过终端S原子化学吸附于一端的Au原子团簇,另一端由碳原子物理吸附于Au原子团簇形成分子结,利用从头计算方法和非弹性散射格林函数理论研究了在三种不同电极接触构型下的该分子的非弹性电子隧穿谱的影响.计算结果表明,电极接触构型对分子体系的非弹性电子隧穿谱有着明显的影响.该工作有利于确定实验中分子电子学器件的电极接触构型.Basing on ab initio methods and the inelastic Green function method that we have developed, we investigate the characteristics of metal-molecule-metal octanethiol junctions by varying the electrodes configuration in the molecule junction, where the molecule junction is formed through one end sulfur atom chemically bonded on the gold surface and the other end carbon atom physically adsorbed on the oth- er gold surface. The numerical results show that the change of the electrodes contact structures gives various influence on the inelastic electron tunneling spectroscopy（IETS） of the extended molecule. This work will be helpful to identify electrodes contact structures of the molecular electronic devices.

关 键 词：分子电子学 非弹性电子隧穿谱 杂化密度泛函理论 分子器件 

分 类 号：O494[理学—物理]