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| 2. |
- Cao, Hui, et al.
(författare)
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Field Effects on the Statistical Behavior of the Molecular Conductance in a Single Molecular Junction in Aqueous Solution
- 2010
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Ingår i: NANO RES. - : Springer Science and Business Media LLC. - 1998-0124. ; 3:5, s. 350-355
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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| 3. |
- Cao, Hui, et al.
(författare)
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Identification of switching mechanism in molecular junctions by inelastic electron tunneling spectroscopy
- 2008
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 112:29, s. 11018-11022
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Tidskriftsartikel (refereegranskat)abstract
- We present first-principles studies on electron transport properties of Pd-dithiolated oligoaniline-Pd molecular junctions. It is to demonstrate the possibility of using inelastic electron tunneling spectroscopy (IETS) to identify the switching mechanism in the molecular junction. Calculations have successfully reproduced the experimentally observed conductance switching behavior and the corresponding inelastic electron tunneling spectra. It is shown that the conductance switching is induced by conformation changes of the intercalated dithiolated oligoaniline in the junctions rather than oxidation/reduction as proposed earlier. Among three possible isomers, the low and high conductance states are related to two symmetrical structures. The possible involvement of asymmetric structure is discussed. It is revealed that chemical bonds between the terminal S atom and Pd electrodes are quite weak with relatively long bond distances.
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| 6. |
- Cao, Hui, et al.
(författare)
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Temperature-dependent statistical behavior of single molecular conductance in aqueous solution
- 2008
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Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 130:21, s. 6674-
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Tidskriftsartikel (refereegranskat)abstract
- We have combined molecular dynamics simulations with first principles calculations to study electron 4 transport in a single molecule of perylene tetracarboxylic diimide (PTCDI) sandwiched between two gold electrodes with an aqueous electrolyte. This combination has for the first time allowed one to reveal statistical behavior of molecular conductance in solution at different temperatures and to produce conductance histograms that can be directly compared with experiments. Our calculations show that experimentally observed temperature-dependent conductance ran be attributed to the thermal effect on the hydrogen bonding network around the molecule and can be described by the radial distribution of water molecules surrounding the oxygen atom in the PTCDI molecule.
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