Step energies and equilibrium shape of strained monolayer islands

Using a simple atomistic model of anharmonic nearest-neighbors interaction, we have calculated the step energies of strained hexagonal monolayer islands. These have been found to decrease with the absolute value of the misfit due to the strain relaxation at steps. The effect is significantly more pronounced in the case of positive misfit owing to the stronger repulsive interatomic forces. Furthermore, (111)-faceted steps are favored at positive misfit (compressed islands) and, to a lesser extent, (100)-faceted steps at negative misfits (tensile islands). The result is rationalized in terms of the different bonding geometries at step edges and a comparison with experiments is included. Thus, the equilibrium shape transforms from regular hexagons at zero misfit to threefold symmetric hexagons with increasing misfit.