Abstract
Nonequilibrium Green's functions calculations based on density functional theory show a direct link between the initial stages of 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 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
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