dc.contributor.author | Zanchet, Alexandre | |
dc.contributor.author | Roncero, Octavio | |
dc.contributor.author | Dorta-Urra, Anaís | |
dc.contributor.author | Aguado Gómez, Alfredo | |
dc.contributor.author | Martínez, José Ignacio | |
dc.contributor.author | Flores Sintas, Fernando | |
dc.contributor.author | Lorente, Nicolás | |
dc.contributor.author | Lorente, Nicolás | |
dc.contributor.other | UAM. Departamento de Física Teórica de la Materia Condensada | es |
dc.date.accessioned | 2015-07-27T08:40:23Z | |
dc.date.available | 2015-07-27T08:40:23Z | |
dc.date.issued | 2014-07-08 | |
dc.identifier.citation | Physical Review B 90.4 (2014): 041404(R) | en_US |
dc.identifier.issn | 1098-0121 | es_ES |
dc.identifier.issn | 1550-235X (online) | es_ES |
dc.identifier.uri | http://hdl.handle.net/10486/667573 | |
dc.description.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 | en_US |
dc.description.sponsorship | This work has been supported by Comunidad Autónoma de Madrid (CAM) under Grant No. S-2009/MAT/1467, by the Ministerio de Ciencia e Innovación under Grant No. FIS2011-29596-C02, and by the European-Union Integrated Project AtMol (http://www.atmol.eu). We would like to thank as well the CESGA computing center for the computing time under the ICTS grants | en_US |
dc.format.extent | 5 pag. | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | eng | en |
dc.publisher | American Physical Society | en_US |
dc.relation.ispartof | Physical Review B - Condensed Matter and Materials Physics | en_US |
dc.subject.other | Atomic | en_US |
dc.subject.other | Electronic | en_US |
dc.subject.other | Dissociation | en_US |
dc.title | Electron transport signature of H2 dissociation on atomic gold wires | en_US |
dc.type | article | en |
dc.subject.eciencia | Física | es_ES |
dc.subject.eciencia | Química | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1103/PhysRevB.90.041404 | es_ES |
dc.identifier.doi | 10.1103/PhysRevB.90.041404 | es_ES |
dc.identifier.publicationfirstpage | 041404-1 | es_ES |
dc.identifier.publicationissue | 4 | es_ES |
dc.identifier.publicationlastpage | 041404-5 | es_ES |
dc.identifier.publicationvolume | 90 | es_ES |
dc.relation.projectID | Comunidad de Madrid. S2009/MAT-1467/NANOOBJETOS | en_US |
dc.relation.projectID | info:eu-repo/grantAgreement/EC/FP7/270028 | en_US |
dc.type.version | info:eu-repo/semantics/publishedVersion | en |
dc.rights.accessRights | openAccess | en |
dc.authorUAM | Aguado Gómez, Alfredo (259536) | |
dc.authorUAM | Flores Sintas, Fernando (259773) | |
dc.authorUAM | Zanchet , Alexandre (264408) | |
dc.facultadUAM | Facultad de Ciencias | |