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APS » Journals » Phys. Rev. B » Volume 77 » Issue 11
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Phys. Rev. B 77, 115326 (2008) [6 pages]

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

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K. H. Khoo1, J. B. Neaton2, Hyoung Joon Choi3, and Steven G. Louie1,2
1Department of Physics, University of California at Berkeley, Berkeley, California 94720, USA
2The Molecular Foundry, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
3Department of Physics and IPAP, Yonsei University, Seoul 120-749, Korea

Received 27 July 2007; revised 4 January 2008; published 17 March 2008

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.

© 2008 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.77.115326
DOI:
10.1103/PhysRevB.77.115326
PACS:
73.63.−b
 
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