Electron transport signature of H${}_2$ dissociation on atomic gold wires

Abstract

Non-equilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of H${}_2$ 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 H${}_2$ 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 wire.

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