Cao, Hui and Ma, Jing and Luo, Yi (2010) Field effects on the statistical behavior of the molecular conductance in a single molecular junction in aqueous solution. Nano Research, 3 (5). pp. 350-355.
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Official URL: http://www.springerlink.com/content/q680812406926w...
We have combined molecular dynamics simulations with first-principles calculations to study electron transport in a single molecular junction of perylene tetracarboxylic diimide (PTCDI) in aqueous solution under external electric gate fields. It is found that the statistics of the molecular conductance are very sensitive to the strength of the electric field. The statistics of the molecular conductance are strongly associated with the thermal fluctuation of the water molecules around the PTCDI molecule. Our simulations reproduce the experimentally observed three orders of magnitude enhancement of the conductance, as well as the temperature dependent conductance, under the electrochemical gates. The effects of the molecular polarization and the dipole rearrangement of the aqueous solution are also discussed.
|Uncontrolled Keywords:||Molecular junction - field effect - solvent effect - temperature effect - statistical behavior|
|Subjects:||Material Science > Nanochemistry|
|Deposited On:||14 Jul 2010 14:45|
|Last Modified:||14 Jul 2010 14:45|
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