First-principles study on quantum-transport properties of single molecule depending on adsorption conditions |
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Authors: | Yoshiyuki Egami Keita Yamada |
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Affiliation: | Department of Applied Chemistry, Faculty of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan |
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Abstract: | We present a first-principles electron-transport simulation within the framework of the density functional theory for a 1,4-benzenedithiol molecule suspended between semi-infinite Au electrodes. The transport properties are demonstrated under the several adsorption conditions. It is found that the conducting electrons have two types of resonant-tunneling transport properties with different responses to changes in adsorption conditions. |
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Keywords: | First-principles calculation Electron transport property Organic molecular chain π Conjugate system |
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