Simulation of Inelastic Electron Tunnelling Spectroscopy on Different Contact Structures in 4,4＇-Biphenyldithiol Molecular Junctions  

作　　者：邹斌 李宗良 宋秀能 王传奎 

机构地区：[1]College of Physics and Electronics Shandong Normal University, Jinan 250014

出　　处：《Chinese Physics Letters》2008年第1期254-257,共4页中国物理快报（英文版）

基　　金：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.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：SELF-ASSEMBLED-MONOLAYER CONJUGATED MOLECULES CHARGE-TRANSPORT DEVICES 

分 类 号：O621.2[理学—有机化学]