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arXiv · 1312.7125

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

Alexandre Zanchet·Anaís Dorta-Urra·Octavio Roncero·Alfredo Aguado·José Ignacio Martínez·Fernando Flores·Nicolás Lorente
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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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Alexandre Zanchet, Anaís Dorta-Urra, Octavio Roncero, Alfredo Aguado, José Ignacio Martínez, Fernando Flores, Nicolás Lorente. 2013-12-26. Electron transport signature of H$_2$ dissociation on atomic gold wires. https://doi.org/10.1103/physrevb.90.041404

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