Electron transport signature of ${\mathrm{H}}_{2}$ dissociation on atomic gold wires

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Electron transport signature of $H_{2}$ dissociation on atomic gold wires

Alexandre Zanchet, Octavio Roncero, Anaís Dorta-Urra, Alfredo Aguado, José Ignacio Martínez, Fernando Flores, and Nicolás Lorente

Phys. Rev. B 90, 041404(R) – Published 8 July 2014

Abstract

Nonequilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of $H_{2}$ 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 $H_{2}$ 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.

Received 21 January 2014
Revised 23 June 2014

DOI:https://doi.org/10.1103/PhysRevB.90.041404

Authors & Affiliations

Alexandre Zanchet and Octavio Roncero^*

Unidad Asociada UAM-CSIC, Instituto de Física Fundamental, CSIC Serrano 123, ES-28006 Madrid, Spain

Anaís Dorta-Urra

Unidad Asociada UAM-CSIC, Instituto de Física Fundamental, CSIC Serrano 123, ES-28006 Madrid, Spain and Facultad de Ciencias Básicas y Aplicadas, Departamento de Física, Universidad Militar Nueva Granada, Bogotá, Distrito Capital, Colombia

Alfredo Aguado

Departamento de Química Física Aplicada (UAM). Unidad Asociada al IFF-CSIC, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, ES-28049 Madrid, Spain

José Ignacio Martínez

Departamento de Superficies y Recubrimientos, Instituto de Ciencia de Materiales de Madrid (CSIC), ES-28049 Madrid, Spain

Fernando Flores

Departamento de Física Teórica de la Materia Condensada, Facultad de Ciencias C-V, Universidad Autónoma de Madrid, ES-28049 Madrid, Spain

Nicolás Lorente^†

ICN2–Institut Catala de Nanociencia i Nanotecnologia, Campus UAB, ES-08193 Bellaterra (Barcelona), Spain and CSIC–Consejo Superior de Investigaciones Cientificas, ICN2 Building, ES-08193 Bellaterra (Barcelona), Spain

^*octavio.roncero@csic.es
^†nicolas.lorente@cin2.cat

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Vol. 90, Iss. 4 — 15 July 2014

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Physical Review B

covering condensed matter and materials physics

Electron transport signature of $H_{2}$ dissociation on atomic gold wires

Alexandre Zanchet, Octavio Roncero, Anaís Dorta-Urra, Alfredo Aguado, José Ignacio Martínez, Fernando Flores, and Nicolás Lorente

Phys. Rev. B 90, 041404(R) – Published 8 July 2014

Abstract

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Physical Review B

covering condensed matter and materials physics

Electron transport signature of H2 dissociation on atomic gold wires

Alexandre Zanchet, Octavio Roncero, Anaís Dorta-Urra, Alfredo Aguado, José Ignacio Martínez, Fernando Flores, and Nicolás Lorente

Phys. Rev. B 90, 041404(R) – Published 8 July 2014

Abstract

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Electron transport signature of $H_{2}$ dissociation on atomic gold wires