Contact dependence of the conductance of H2 molecular junctions from first principles

K. H. Khoo, J. B. Neaton, Hyoung Joon Choi, Steven G. Louie

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11 Citations (Scopus)


Using a first-principles scattering-state approach, transport properties of molecular hydrogen in Pd and Pt junctions are computed, revealing a dramatic reduction in conductance when replacing Pt with Pd contacts. This decrease originates from a change in conduction mechanism, from ballistic transport in Pt junctions to off-resonance tunneling in Pd junctions. Our findings also indicate that lead atoms in contact with H2 are as important in determining conductance as H2 itself.

Original languageEnglish
Article number115326
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
Publication statusPublished - 2008 Mar 17


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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