Electron transport signature of H2 dissociation on atomic gold wires
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 w...
| Authors: | , , , , , , |
|---|---|
| Format: | article |
| Publication Date: | 2014 |
| Country: | España |
| Institution: | Universidad Autónoma de Madrid |
| Repository: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Language: | English |
| OAI Identifier: | oai:repositorio.uam.es:10486/667573 |
| Online Access: | http://hdl.handle.net/10486/667573 https://dx.doi.org/10.1103/PhysRevB.90.041404 |
| Access Level: | Open access |
| Keyword: | Atomic Electronic Dissociation Física Química |
| Summary: | 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 |
|---|