Abstract
To seek more conductive and robust molecular wire junction than that based on Au electrodes, we studied the adsorption of a benzene thiolate (–S–C 6H 5) on the (111) surface of Pt, Ag, and Cu, and the zero-bias conductance of a benzene dithiolate (–S–C 6H 4–S–) between Pt, Ag, or Cu electrodes by density functional theory. For Pt, the fcc–hollow site is found to be the most stable adsorption site, different from noble metal cases where the fcc–bridge site has the largest adsorption energy. The binding energy of a benzene thiolate on Pt(111) is larger than on noble metal surfaces. We evaluated the transmission coefficients by solving the Lippmann–Schwinger equation and determined the conductance of the molecular wire junction with the Landauer formula. At zero bias, the conductance for a molecular wire supported on Pt contact is higher than those supported on noble metals.
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