H2 dissociation over Au-nanowires and the fractional conductance quantum
Pavel Jelinek, Ruben Perez, Jose Ortega, Fernando Flores
Abstract
The dissociation of H2 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 G0 = 2e2/h. These stretched Au nanowires are shown to be better catalysts for H2 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 0.5 G0) as observed experimentally.
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