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

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 $0.01--0.02\text{ }{\text{G}}_{0}$, 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.