Nonequilibrium Green’s functions calculations based on density functional theory show a direct link between the initial stages of H2 dissociation on a gold atomic wire and the electronic current supported by the gold wire. The simulations reveal that for biases below the stability threshold of the wire, the minimum-energy path for H2 dissociation is not affected. However, the electronic current presents a dramatic drop when the molecule initiates its dissociation. This current drop is traced back to quantum interference between electron paths when the molecule starts interacting with the gold wireThis work has been supported by Comunidad Autónoma de Madrid (CAM) under Grant No. S-2009/MAT/1467, by the Ministerio de Ciencia e Innovación under Grant No. FIS2011-29596-C02, and by the European-Union Integrated Project AtMol (http://www.atmol.eu). We would like to thank as well the CESGA computing center for the computing time under the ICTS grant
