Energetics of Pt adsorption on Pt(111)

Phys. Rev. B 49, 10548 – Published 15 April 1994
Peter J. Feibelman, J. S. Nelson, and G. L. Kellogg


First-principles local-density-functional (FP-LDF) and embedded-atom-method (EAM) total energies, for a single Pt atom adsorbed on Pt(111), are compared to each other and to field-ion-microscope (FIM) observations. Our EAM calculations predict a small barrier to diffusion and only a slight energy difference between adsorption in the fcc and hcp threefold hollows (both smaller than 1 meV). They correspond poorly to the results of the FP-LDF calculations, which imply a diffusion barrier of 0.38 eV for passage over a bridge, and a preference of 0.18 eV for the fcc against the hcp site. FIM measurements yield a diffusion barrier of (0.25±0.02) eV, and imply that binding in the fcc site is preferred.

DOI: http://dx.doi.org/10.1103/PhysRevB.49.10548

  • Received 1 November 1993
  • Published in the issue dated 15 April 1994

© 1994 The American Physical Society

Authors & Affiliations

Peter J. Feibelman, J. S. Nelson, and G. L. Kellogg

  • Sandia National Laboratories, Albuquerque, New Mexico 87185

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