| Original Articles |
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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 |
| College of Physics and Electronics, Shandong Normal University, Jinan 250014 |
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| Cite this article: |
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ZOU Bin, LI Zong-Liang, SONG Xiu-Neng et al 2008 Chin. Phys. Lett. 25 254-257 |
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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 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.
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| Keywords:
73.40.Gk
73.63.Rt
85.65.+h
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Received: 29 May 2007
Published: 27 December 2007
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