Computational study on stable structures, formation energies, and conductance of single benzene-dithiolate between two Au electrodes

The stable atomic structures, formation energies, and conductance of single benzene-dithiolate between two facing gold electrodes are studied within the framework of density functional theory using a two-layered cluster model for the Au(111) surface of both electrodes. The computed conductance depends on both the adsorption site and the angle between the molecule and electrode surface. In the case where the molecule is perpendicular to the Au(111) surface, the expected value of conductance is strongly dominated by the configuration in which the molecule is adsorbed onto the electrodes at the fee site because of large differences in formation energies between fee and other configurations.