Theoretical study of the first stages of Ni adsorption on Pt(1 1 1)

We have studied the initial stages of Ni adsorption on Pt(1 1 1). Using the tight-binding direct-configurational-averaging method we calculate various ordering interactions. These parameters are used in turn in Monte Carlo simulations to elucidate the expected equilibrium phases for various temperat...

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Bibliographic Details
Published in:Surface science 2003-06, Vol.532, p.53-57
Main Authors: Habar, M., Stauffer, L., Wille, L.T., Dreyssé, H.
Format: Article
Language:English
Subjects:
Adatoms
Construction and use of effective interatomic interactions
Monte Carlo simulations
Nickel
Platinum
Surface defects
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Summary:We have studied the initial stages of Ni adsorption on Pt(1 1 1). Using the tight-binding direct-configurational-averaging method we calculate various ordering interactions. These parameters are used in turn in Monte Carlo simulations to elucidate the expected equilibrium phases for various temperatures and coverages. We find preferential adsorption in hcp sites at low coverage, with a cross-over to fcc growth at increasing deposition. In addition, coexistence of c(2 × 4) and c(2 × 6) phases is observed for a wide range of temperatures and concentrations.
ISSN:0039-6028
1879-2758
DOI:10.1016/S0039-6028(03)00228-0