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Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4'-Biphenyldithiol Molecular Junctions
引用本文:邹斌,李宗良,宋秀能,王传奎.Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4'-Biphenyldithiol Molecular Junctions[J].中国物理快报,2008,25(1):254-257.
作者姓名:邹斌  李宗良  宋秀能  王传奎
作者单位:College of Physics and Electronics Shandong Normal University, Jinan 250014
基金项目:Supported by the National Natural Science Foundation of China under Grant No 10674084, and the Swedish International Development Agency (SIDA) We thank Professor Yi Luo, KTH, Sweden for fruitful discussion.
摘    要:A first-principles computational method is developed to study the inelastic electron tunnelling spectroscopy (IETS) of 4,4'-biphenyldithiol molecular junction with three different contact structures between the molecule and electrodes in the nonresonant regime. The obtained distinct IETS can be used to resolve the geometrical structure of the molecular junction. The computational results demonstrate that the IETS has certain selection rule for vibrational modes, where the longitudinal modes with the same direction as the tunnelling current have greatest contribution to the IETS. The thermal effect on the IETS is also displayed.

关 键 词:4  4-联苯基双硫醇  分子连接  无弹性电子隧穿光谱学  连接结构
收稿时间:2007-05-29

Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4'-Biphenyldithiol Molecular Junctions
ZOU Bin,LI Zong-Liang,SONG Xiu-Neng,WANG Chuan-Kui.Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4''-Biphenyldithiol Molecular Junctions[J].Chinese Physics Letters,2008,25(1):254-257.
Authors:ZOU Bin  LI Zong-Liang  SONG Xiu-Neng  WANG Chuan-Kui
Institution:College of Physics and Electronics, Shandong Normal University, Jinan 250014
Abstract:A first-principles computational method is developed to study the inelastic electron tunnelling spectroscopy (IETS) of 4,4'-biphenyldithiol molecular junction with three different contact structures between the molecule and electrodes in the nonresonant regime. The obtained distinct IETS can be used to resolve the geometrical structure of the molecular junction. The computational results demonstrate that the IETS has certain selectionrule for vibrational modes, where the longitudinal modes with the same direction as the tunnelling current have greatest contribution to the IETS. The thermal effect on the IETS is also displayed.
Keywords:73  40  Gk  73  63  Rt  85  65  +h
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