Adsorption-induced restructuring of gold nanochains

Sune Rastad Bahn, Nuria Lopez, Jens Kehlet Nørskov, Karsten Wedel Jacobsen

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Abstract

The chemical properties of single-atomic chains of gold atoms are investigated using density functional calculations. The nanochains are shown to be unusually chemically active with strong chemisorption of oxygen atoms and carbon monoxide. The chemisorption energies vary significantly with the strain/stress conditions for the chain. Oxygen atoms are found to energetically prefer to get incorporated into a chain forming a new type of gold-oxygen nanochain with a conductance of one quantum unit. We suggest that the long bond lengths observed in electron microscopy investigations of gold chains can be due to oxygen incorporation.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume66
Issue number8
Pages (from-to)081405
ISSN0163-1829
DOIs
Publication statusPublished - 2002

Bibliographical note

Copyright (2002) American Physical Society

Keywords

  • ELECTRONIC-STRUCTURE
  • SURFACE
  • ATOMS
  • CONDUCTANCE
  • CATALYSIS
  • METALS
  • NANOWIRES
  • WIRE
  • OXYGEN
  • MECHANISMS

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