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Ab initio study of charge transport of hydrogen functionalized palladium wires

J. Chem. Phys. 129, 024702 (2008); doi:10.1063/1.2943644

Published 8 July 2008

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Zhen Zhao and Barry D. Dunietz
Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48120, USA
We present ab initio calculations of transport properties of palladium wires in the presence of hydrogen. Detailed investigations have been conducted with a pure palladium wire and with opening a gap inside the wire in which the transition between point contact regime and tunneling regime occurs. The effect of the presence of hydrogen in the gap is studied for different ranges of the gap size. The hydrogen mediated transport in the contact and tunneling regimes of the gap are analyzed and compared. It is predicted that only in large enough distances the hydrogen presence increases the conductance. The effect of additional hydrogen molecules on the gap is also studied. ©2008 American Institute of Physics
History: Received 24 March 2008; accepted 16 May 2008; published 8 July 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/024702/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.15.-m
    Methods of electronic structure calculations (condensed matter)
  • 71.20.Be
    Electronic structure of crystalline transition metals and alloys
  • 61.46.Km
    Structure of nanowires and nanorods
  • 73.40.Gk
    Tunneling (electronic transport)
  • 73.63.Bd
    Nanocrystalline materials (electronic transport)
  • YEAR: 2008

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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