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Theoretical Investigation of a Single Molecule Device: Geometrical Configurations and Electronic Properties |
| YUAN Zhe1;SU Chang-Rong1;ZHANG Shi-Zhong1;LI Jia-Ming1,2,3 |
| 1Centre for Atomic and Molecular Nanosciences, Department of Physics, Tsinghua University, Beijing 100084
2Department of Physics, Shanghai Jiao Tong University, Shanghai 200030
3Institute of Physics, Chinese Academy of Sciences, Beijing 100080 |
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| Cite this article: |
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YUAN Zhe, SU Chang-Rong, ZHANG Shi-Zhong et al 2004 Chin. Phys. Lett. 21 568-571 |
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Abstract Using the first-principle molecular dynamics simulations, we have studied the molecular geometrical configurations as well as the corresponding electronic structures of a single molecule device assembled by the mechanically controllable break junction technique with variations of the electrode distance. There are some very interesting features varying with the electrode distance.
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| Keywords:
85.65.+h
31.15.Ar
73.22.-f
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Published: 01 March 2004
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| PACS: |
85.65.+h
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(Molecular electronic devices)
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31.15.Ar
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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