Hydrogen Dissociation over Au Nanowires and the Fractional Conductance Quantum

2005/06/30 by Pavel Jelı́nek, Pavel Jelinek, Ruben Perez +5
Energy · Engineering · Physics and Astronomy · #Electrocatalysts for Energy Conversion #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena #cond-mat.mes-hall #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.96.046803

4 pages, 3 figures

arxiv created 2005/10/19 · openalex publication_date 2006/02/02 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The dissociation of H2 molecules over stretched Au nanowires and its effect on the conductance are analyzed using a combination of density functional theory (DFT) total energy calculations and nonequilibrium Keldysh-Green function methods. Our DFT simulations reproduce the characteristic formation of Au monatomic chains with a conductance close to G0=2e2/h. These stretched Au nanowires are shown to be better catalysts for dissociation than Au surfaces. This is confirmed by the nanowire conductance evidence: while insensitive to molecular hydrogen, atomic hydrogen induces the appearance of fractional conductances (G approximately 0.5G0) as observed experimentally.

Citations

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