engleski

Electron transport in metal-molecule-metal unctions: a tranSIESTA study of the adsorption site dependence of metal-molecule contacts

Using ab initio methods applied to molecular electronics, we investigate structure and electron transport properties of metal-molecule-metal systems where sulphur-containing molecules are connected through "alligator clip" interfaces to two Au(l11) surfaces. We have chosen sulphur, thiol, methylthiolate, dithiolbenzene (DTB) and oligo(n-phenylene vinylenes) (OPVn), n=3-5 with protected thiol termini, on Au(l11) surface as model systems. The metal-molecule contact interface is of great importance and determines the order-of-magnitude of the conductivity, but the importance of the binding site and the sensitivity of IVCs are not known. In addition to flat surfaces we also consider surface defects like vacancies that can promote molecular adsorption at speciflc sites, different from the flat surface conflguration.

ab initio methods; molecular electronics; metal-molecular interfaces

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