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

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

2005-06-27

arxiv.org/abs/cond-mat/0506705v2

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.96.046803

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 ($G \sim 0.5 G_0$) as observed experimentally.

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