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Chlorine interaction with defects on the Au(111) surface: A first-principles theoretical investigation

J. Chem. Phys. 129, 104702 (2008); doi:10.1063/1.2975329

Published 9 September 2008

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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 St., Cambridge, Massachusetts 02138, USA
2School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
3Department of Physics, Harvard University, 16 Oxford St., Cambridge, Massachusetts 02139, USA
Chlorine is an important element in promoting oxidation on noble metal surfaces. Here, we report a comprehensive theoretical study of chlorine interaction with defects on the Au(111) surface, using density functional theory calculations and periodic slabs to model the surface. We find that chlorine binds preferentially on steps, vacancies, and gold adatoms. The increase in binding energy per chlorine atom, compared to binding on the flat, defect-free surface, is 0.29 eV when the chlorine atom is on top of a gold adatom, 0.38 eV when it is at the edge of a step, and 0.19 eV when it is next to a single surface vacancy. An extensive study of chlorine interaction with different numbers of surface gold vacancies revealed that chlorine interacts the strongest with three vacancies. ©2008 American Institute of Physics
History: Received 17 April 2008; accepted 29 July 2008; published 9 September 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/104702/1
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KEYWORDS and PACS

Keywords
PACS
  • 68.43.Mn
    Adsorption kinetics
  • 82.65.+r
    Surface and interface chemistry; heterogeneous catalysis at surfaces
  • 61.72.jd
    Vacancies (point defects)
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • YEAR: 2008

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PUBLICATION DATA

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