1. Electron transport signature of H$_2$ dissociation on atomic gold wires
- Author
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Zanchet, Alexandre, Roncero, Octavio, Dorta-Urra, Anaís, Aguado Gómez, Alfredo, Martínez, José Ignacio, Flores, Fernando, Lorente, Nicolás, and UAM. Departamento de Física Teórica de la Materia Condensada
- Subjects
Electronic current ,Materials science ,Condensed Matter - Mesoscale and Nanoscale Physics ,Non-equilibrium thermodynamics ,Física ,FOS: Physical sciences ,Electron ,Química ,Condensed Matter Physics ,Molecular physics ,Electron transport chain ,Atomic ,Dissociation (chemistry) ,3. Good health ,Electronic, Optical and Magnetic Materials ,Quantum interference ,Mesoscale and Nanoscale Physics (cond-mat.mes-hall) ,Electronic ,Molecule ,Density functional theory ,Physics::Chemical Physics ,Dissociation - Abstract
5 pags.; 4 figs. PACS number(s): 73.63.Nm, 31.15.xv, 71.15.Mb, 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. © 2014 American Physical Society., This 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.
- Published
- 2013
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