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Electron transport signature of H2 dissociation on atomic gold wires

AuthorsZanchet, Alexandre ; Roncero, Octavio ; Dorta-Urra, A. ; Aguado, Alfredo ; Martínez, José I. ; Flores, Fernando; Lorente, Nicolás
Issue Date8-Jul-2014
PublisherAmerican Physical Society
CitationPhysical Review B 90: 041404(R) (2014)
AbstractNonequilibrium 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. © 2014 American Physical Society.
Description5 pags.; 4 figs. PACS number(s): 73.63.Nm, 31.15.xv, 71.15.Mb
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.90.041404
Identifiersdoi: 10.1103/PhysRevB.90.041404
issn: 1550-235X
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