Off lattice Monte Carlo simulation study for different metal adlayers onto (1 1 1) substrates

  • Rojas M
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Abstract

The structure, energetics, and elastic properties of metallic adlayers adsorbed onto monocrystalline substrate surfaces are analyzed for a set of systems of electrochemical interest. The systems considered involve Ag, Au, Pt, Pd, and Cu. The different adsorbate/substrate (1 1 1) systems were simulated employing off lattice Monte Carlo simulations with embedded atom method potentials in the canonical ensemble at 300 K.The underpotential and overpotential deposition trends observed for this set of transition metal systems are analyzed taking into account the structure of the monolayer, the energy of the systems, and the surface stress change. © 2004 Elsevier B.V. All rights reserved.

Author-supplied keywords

  • Monte Carlo simulations
  • Surface stress

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