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American Physical Society, Physical review B, 4(90)

DOI: 10.1103/physrevb.90.041404

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Electron transport signature ofH2dissociation on atomic gold wires

Journal article published in 2014 by Alexandre Zanchet, Octavio Roncero ORCID, Anaís Dorta-Urra, Alfredo Aguado, José Ignacio Martínez ORCID, Fernando Flores, Nicolás Lorente
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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 wire