Electron transport signature of H-2 dissociation on atomic gold wires

Article

关键词: ION MOBILITY MEASUREMENTS;    SINGLE-MOLECULE;    QUANTUM INTERFERENCE;    HYDROGEN;    CLUSTERS;    TIP;   

DOI  :  10.1103/PhysRevB.90.041404

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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