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.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Mechanics of Materials
- Surfaces and Interfaces
- Surfaces, Coatings and Films