| Original Articles |
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Design and First-principles Study of a Fullerene Molecular Device |
| OUYANG Fang-Ping;XU Hui |
| School of Physics Science and Technology, Central South University, Changsha 410083 |
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| Cite this article: |
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OUYANG Fang-Ping, XU Hui 2007 Chin. Phys. Lett. 24 2369-2372 |
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Abstract By using open-ended armchair (6, 6) single-wall carbon nanotubes as electrodes, we investigate the electron transport properties of an all-carbon molecular junction based on the C82 molecule. We find the most stable system among different isomers by performing structural optimization calculations of the C82 isomers and the C82 extended molecules. The
calculated results show that the C82--C2(3) isomer and the C82 extended molecule with C82--C2v isomer are most stable. For the all-carbon hybrid system consisting of C82--C2v extended molecules, it is shown that the
Landauer conductance can be tuned over several orders of magnitude both
by changing the distance between two electrodes and by changing the
orientation of the C82 molecule or rotating one of the tubes around the symmetry axis of the system at a fixed distance. Also, we find the most stable distance between two electrodes from the total energy curve. This fact could make this all-carbon molecular system a possible candidate for a nanoelectronic switch. Moreover, we interpret the conductance mechanism for such a molecular device.
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| Keywords:
72.10.-d
72.80.-r
85.65.+h
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Received: 05 March 2007
Published: 25 July 2007
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| PACS: |
72.10.-d
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(Theory of electronic transport; scattering mechanisms)
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72.80.-r
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(Conductivity of specific materials)
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85.65.+h
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(Molecular electronic devices)
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