First-principle studies of Ⅰ-Ⅴ properties of a molecular wire

The elastic scattering Green function method has been developed to describe the Ⅰ-Ⅴ characteristics of molecular wires.The molecular electronic structure and the interaction between the molecule and the gold surface are two key factors for the charge transport properties of mo- lecular wires in the formulas.An ab initio calculation at the hybrid density functional theory level is carried out to obtain the electronic structure of 4-4′-dimercaptodibenzene molecule.The frontier orbit theory and the perturbation theory are employed to determine the constant of the interaction energy between molecule and surface quantitatively.The numerical results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond.Some mo- lecular orbits are extended over molecule and gold cluster that certainly give channels for the charge transport,other molecular orbits are localized and the charge transport can take place by turinel mechanism.At zero bias region,there exists a current gap.With the increasing bias,the conductance of the wire takes a shape of plateaus.

The elastic scattering Green function method has been developed to describe the I-V characteristics of molecular wires. The molecular electronic structure and the interaction between the molecule and the gold surface are two key factors for the charge transport properties of molecular wires in the formulas. An ab initio calculation at the hybrid density functional theory level is carried out to obtain the electronic structure of 4-4′-dimercaptodibenzene molecule. The frontier orbit theory and the perturbation theory are employed to determine the constant of the interaction energy between molecule and surface quantitatively. The numerical results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond. Some molecular orbits are extended over molecule and gold cluster that certainly give channels for the charge transport, other molecular orbits are localized and the charge transport can take place by tunnel mechanism. At zero bias region, there exists a current gap. With the increasing bias, the conductance of the wire takes a shape of plateaus.