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We report theoretical investigations on the role of interfacial bondingmechanism and its resulting structures to quantum transport in molecular wires.Two bonding mechanisms for the Au-S bond in anAu(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initiocalculation, confirmed by a recent experiment, which, we showed, criticallycontrol charge conduction. It was found, for Au/ BDT/Au junctions, the hydrogenatom, bound by a dative bond to the Sulfur, is energetically non-dissociativeafter the interface formation. The calculated conductance and junctionbreakdown forces of H-non-dissociative Au/BDT/Au devices are consistent withthe experimental values, while the H-dissociated devices, with the interfacegoverned by typical covalent bonding, give conductance more than an order ofmagnitude larger. By examining the scattering states that traverse thejunctions, we have revealed that mechanical and electric properties of ajunction have strong correlation with the bonding configuration. This workclearly demonstrates that the interfacial details, rather than previouslybelieved many-body effects, is of vital importance for correctly predictingequilibrium conductance of molecular junctions; and manifests that theinterfacial contact must be carefully understood for investigating quantumtransport properties of molecular nanoelectronics.

Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions