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dc.contributor.authorZanchet, Alexandre-
dc.contributor.authorRoncero, Octavio-
dc.contributor.authorDorta-Urra, A.-
dc.contributor.authorAguado, Alfredo-
dc.contributor.authorMartínez, José I.-
dc.contributor.authorFlores, Fernando-
dc.contributor.authorLorente, Nicolás-
dc.date.accessioned2015-03-11T15:52:07Z-
dc.date.available2015-03-11T15:52:07Z-
dc.date.issued2014-07-08-
dc.identifierdoi: 10.1103/PhysRevB.90.041404-
dc.identifierissn: 1550-235X-
dc.identifier.citationPhysical Review B 90: 041404(R) (2014)-
dc.identifier.urihttp://hdl.handle.net/10261/112219-
dc.description5 pags.; 4 figs. PACS number(s): 73.63.Nm, 31.15.xv, 71.15.Mb-
dc.description.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.-
dc.description.sponsorshipThis work has been supported by Comunidad Autonoma ´ de Madrid (CAM) under Grant No. S-2009/MAT/1467, by the Ministerio de Ciencia e Innovacion under Grant No. FIS2011- ´ 29596-C02, and by the European-Union Integrated Project AtMol.-
dc.publisherAmerican Physical Society-
dc.rightsopenAccess-
dc.titleElectron transport signature of H2 dissociation on atomic gold wires-
dc.typeartículo-
dc.identifier.doi10.1103/PhysRevB.90.041404-
dc.relation.publisherversionhttp://dx.doi.org/10.1103/PhysRevB.90.041404-
dc.date.updated2015-03-11T15:52:07Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.relation.csic-
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