Surface diffusion of Pb clusters on Cu(1 1 1) influenced by size dependent cluster-substrate misfit: Monte Carlo tight binding simulation model

The migration of two-dimensional Pb clusters on Cu(1 1 1) surface is studied in the framework of three-dimensional (3D) continuum space tight binding (TB) computational model. Monte Carlo simulations based on many-body TB interactions reveal significant influence of cluster-substrate misfit on diffusion behavior of two-dimensional (2D) clusters. The analysis of pair distribution function (PDF) demonstrates that cluster lattice constant depends on the number of atoms N for 1 < N < 10. The observed effect is more pronounced for heteroepitaxial than homoepitaxial systems. It can be explained in the framework of model accounting for enhanced charge transfer in heteroepitaxy and strong influence of surface potential on cluster atomic arrangement. The variation of lattice constant leads to variable misfit which affects the island migration behavior. The results are discussed in a physical model that implies cluster diffusion with size dependent cluster-substrate misfit.