Energetics of Pt adsorption on Pt(111)
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 three-fold 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 as against the hcp site. FIM measurements yield a diffusion barrier of (0.25{+-}.02) eV, and imply that binding in the fcc site is preferred.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 61715
- Report Number(s):
- SAND--93-2577; ON: DE95010933
- Country of Publication:
- United States
- Language:
- English
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