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.
|Physical Review B - Condensed Matter and Materials Physics
|Published - Aug 26 2009
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics