Energetics of Pt adsorption on Pt(111)
- Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
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[plus minus]0.02) eV, and imply that binding in the fcc site is preferred.
- DOE Contract Number:
- AC04-76DP00789
- OSTI ID:
- 5153365
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 49:15; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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