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Effects of chlorine and oxygen coverage on the structure of the Au(111) surface

J. Chem. Phys. 130, 084701 (2009); doi:10.1063/1.3077314

Published 23 February 2009

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Thomas A. Baker,1 Cynthia M. Friend,1,2 and Efthimios Kaxiras1,2,3
1Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA
2School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
3Department of Physics, Harvard University, 17 Oxford Street, Cambridge, Massachusetts 02139, USA
We investigate the effects of Cl and O coverage on the atomic structure of the Au(111) surface using density functional theory calculations. We find that the release and incorporation of gold atoms in the adsorbate layer becomes energetically favorable only at high coverages of either O or Cl (>0.66  ML (monolayer) for O and >0.33  ML for Cl), whereas adsorption without the incorporation of gold is favorable at lower coverages. The bonding between the adsorbate and gold substrate changes significantly with coverage, becoming more covalent (less ionic) at higher Cl and O coverage. This is based on the fact that at higher coverages there is less ionic charge transfer to the adsorbate, while the electron density in the region between the adsorbate and a surface gold atom is increased. Our results illustrate that the O and Cl coverage on Au(111) can dramatically affect its structure and bonding, which are important features in any application of gold involving these adsorbates. ©2009 American Institute of Physics
History: Received 4 October 2008; accepted 23 December 2008; published 23 February 2009
Permalink: http://link.aip.org/link/?JCPSA6/130/084701/1
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KEYWORDS and PACS

Keywords
PACS
  • 68.47.De
    Metallic surfaces
  • 68.35.bd
    Surface structure of metals and alloys
  • 68.43.-h
    Chemisorption/physisorption: adsorbates on surfaces
  • 82.30.Fi
    Ion-molecule, ion-ion, and charge-transfer chemical reactions
  • YEAR: 2009

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PUBLICATION DATA

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