Quantum chemical study of coherent electron transport in oligophenylene molecular junctions of different lengths

The coherent electron transportation properties of the gold–oligophenylene–gold junctions of different lengths have been studied by means of a generalized quantum chemical approach. The experimentally measured length dependence of current flow in the junctions has been well reproduced by the hybrid density functional theory calculations. It is found that the current–voltage characteristics of the junctions depend strongly on the metal–molecule bonding distances. With the help of the calculations, the possible gold–molecule bonding distances in the experimental devices are identified.