H${}_2$ dissociation over Au-nanowires and the fractional conductance quantum

Abstract

The dissociation of H${}_2$ molecules on stretched Au nanowires and its effect on the nanowire conductance are analyzed using a combination of Density Functional (DFT) total energy calculations and non-equilibrium Keldish-Green function methods. Our DFT simulations reproduce the characteristic formation of Au monoatomic chains with a conductance close to % the conductance quantum $G_0=2e^2/h$. These stretched Au nanowires are shown to be better catalysts for H${}_2$ dissociation than Au surfaces. This is confirmed by the nanowire conductance evidence: while not affected practically by molecular hydrogen, atomic hydrogen induces the appearance of fractional conductances ($G\sim 0.5G_0$) as observed experimentally.

arXiv comment4 pages, 3 figures

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• Inelastic fingerprints of hydrogen contamination in atomic gold wire systems
• Electron transport signature of H${}_2$ dissociation on atomic gold wires
• Conductance through atomic point contacts between fcc(100) electrodes of gold