Electrostatic and dynamical effects of an aqueous solution on the zero-bias conductance of a single molecule: A first-principles study

Arihiro Tawara, Tomofumi Tada, Satoshi Watanabe

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12 Citations (Scopus)

Abstract

The electrostatic and dynamical effects of an aqueous solution on the conductance of benzene-1,4-dithiolate are examined using the ab initio nonequilibrium Green's function method and Car-Parrinello molecular dynamics. The peak of the conductance histogram shifts downward by 0.01-0.02 G0, which is attributed to the electrostatic effects of the aqueous solution. Dynamical changes in molecular motion induced by the aqueous solution are observed in the molecular dynamics, resulting in emergence/disappearance of new peaks in the conductance histograms.

Original languageEnglish
Article number073409
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number7
DOIs
Publication statusPublished - Aug 26 2009
Externally publishedYes

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Electrostatics
electrostatics
aqueous solutions
histograms
Molecules
Molecular dynamics
molecular dynamics
molecules
Green's function
Benzene
Railroad cars
Green's functions
benzene
shift
1,4-benzenedithiol

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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AU - Watanabe, Satoshi

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AB - The electrostatic and dynamical effects of an aqueous solution on the conductance of benzene-1,4-dithiolate are examined using the ab initio nonequilibrium Green's function method and Car-Parrinello molecular dynamics. The peak of the conductance histogram shifts downward by 0.01-0.02 G0, which is attributed to the electrostatic effects of the aqueous solution. Dynamical changes in molecular motion induced by the aqueous solution are observed in the molecular dynamics, resulting in emergence/disappearance of new peaks in the conductance histograms.

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