Orbital interaction mechanisms of conductance enhancement and reactification by dithiocarboxylate anchoring group

The electron transport properties of dithiocarboxylate terminated molecular junctions are investigated computationally. The findings show that the peaks in the transmission spectra of 4'-thiolato-biphenyl-4-dithiocarboxylate junction respond differently to the applied voltage and depending on the origin of a transmission resonance in the orbital interaction picture, its energy could be shifted along with the chemical potential of the electrode to which the molecule is more strongly or more weakly coupled.