1. Electron transport signature of H2 dissociation on atomic gold wires.
- Author
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Zanchet, Alexandre, Roncero, Octavio, Dorta-Urra, Anaís, Aguado, Alfredo, Martínez, José Ignacio, Flores, Fernando, and Lorente, Nicolás
- Subjects
- *
ELECTRON transport , *DENSITY functional theory , *DISSOCIATION (Chemistry) , *GOLD wire , *GREEN'S functions - 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. [ABSTRACT FROM AUTHOR]
- Published
- 2014
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