Nano Research

, Volume 3, Issue 5, pp 350–355

Field effects on the statistical behavior of the molecular conductance in a single molecular junction in aqueous solution

Open AccessResearch Article

DOI: 10.1007/s12274-010-1038-9

Cite this article as:
Cao, H., Ma, J. & Luo, Y. Nano Res. (2010) 3: 350. doi:10.1007/s12274-010-1038-9


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.


Molecular junctionfield effectsolvent effecttemperature effectstatistical behavior
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© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2010

Authors and Affiliations

  1. 1.Department of Theoretical ChemistrySchool of Biotechnology, Royal Institute of TechnologyStockholmSweden
  2. 2.School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of EducationNanjing UniversityNanjingChina