A theoretical study of surfactant action in the layer-by-layer homoepitaxial growth of metals: the case of In on Cu(111)

A surfactant-mediated homoepitaxial metal system, Cu/In/Cu(111), is studied by using first-principles calculations and the kinetic Monte Carlo method. A new repulsion model is proposed for the Cu/In/Cu(111) system where surface-substitutional In atoms repel diffusing Cu adatoms and build a repulsion network. This repulsion network results in an average increase of terrace barriers for adatoms Cu and enhanced island density. The layer-by-layer growth for the Cu/In/Cu(111) system is achieved with a repulsion model in a kinetic Monte Carlo simulation. The importance of the additional barrier Delta E is confirmed in determining film morphology. (C) 1998 Elsevier Science B.V.