Monte Carlo simulation of properties of monolayers and metal islands adsorbed on metallic (111) surfaces

ROJAS M.L., DEL POPOLO M.G., LEIVA E.P.M.

LANGMUIR

AMER CHEMICAL SOC

Año: 2004 vol. 20 p. 4279 - 4288

0743-7463

To obtain the surface stress changes due to the adsorption of metal monolayers onto metallic surfaces, a new model derived from thermodynamic considerations is presented. Such a model is based on continuum Monte Carlo simulations with embedded atom method potentials in the canonical ensemble, and it is extended to consider the behavior on different islands adsorbed onto (111) substrate surfaces. Homoepitaxial and heteroepitaxial systems are studied. Pseudomorphic growth is not observed for small metal islands with considerable positive misfit with the substrate. Instead, the islands become compressed upon increase of their size. A simple model is proposed to interpolate between the misfits of atoms in small islands and the pseudomorphic behavior of the monolayer.