Effects of Molecular Dynamics on Electrical Conductance of Single Molecular Junction in Aqueous Solution: First Principles Calculations

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The electronic transport in benzene-1,4-dithiolate molecule in aqueous solution sandwiched between gold electrodes have been investigated by the ab initio nonequilibrium Green's function method combined with Car-Parrinello molecular dynamics. We have found that the C—S bond length shows clear negative correlation with the conductance both in aqueous solution and vacuum, whereas the Au—S and C—C bond lengths have little correlation. This originates from large local density of states around C—S bonds at the Fermi level. [DOI: 10.1380/ejssnt.2010.38]