Interactions between molecular wires and a gold surface

The coupling of a phenyl-sulphur molecule to a gold surface has been investigated by Hartree-Fock ab initio calculations in order to understand electronic transport through the sulphur-gold bridge. Sulphur very easily attach to gold surfaces and can thus be used as interconnects of molecular wires in nano electronics. In our analysis of the coupling between gold and the molecule we found that the electronic systems interact both via σ and π orbitals.