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Theoretical Investigation Of A Single Molecule Device: Geometrical Configurations And Electronic Properties

Y. Zhe, Su Chang-rong, Zhang Shi-zhong, Li Jia-ming
Published 2004 · Physics

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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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