Monte Carlo and density functional theory analysis of the distribution of gold and palladium atoms on Au∕ Pd (111) alloys

  • Boscoboinik J
  • Plaisance C
  • Neurock… M
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The total energies of various Au∕ Pd (111) alloys are calculated using density functional theory and the results parametrized by a model that includes the energy to exchange gold and palladium atoms within the first and second layers of the alloy, and between the first ...

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  • J A Boscoboinik

  • C Plaisance

  • M Neurock…

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