In this paper, we present a method for computing the resistance of molecular wires and illustrate it with a systematic theoretical study of a particular class of organic molecules. These molecules consist of one or more benzene rings with a thiol(-SH) group at the ends. This end group can attach readily to metallic surfaces, thus allowing the molecule to function as a nanoelectronic interconnect. The conduction through these molecules at low bias occurs by tunneling, leading to resistances that are typically several tens of megaohms. The resistance goes up exponentially with the number of rings and is sensitive to the relative orientation of the rings and the bonding between them. The Green-function-based method presented here provides a powerful tool for accurate modeling of the semi-infinite contacts that are used to measure molecular resistance.

• Received 1 September 1995

DOI:https://doi.org/10.1103/PhysRevB.53.R7626