NaCl clusters on MgO(001): A model system to explore interfacial crystal growth, nucleation, and grain-boundary formation

We present a method for constructing interface models, based on the sequential deposition of ions on a substrate surface in conjunction with energy minimization. The results provide information on how the substrate directs the growth of the overlying material and show that as well as factors arising from the misfit between the two materials, both surface steps or defects, may lead to the formation of grain boundaries in the overlying thin film, with implications for supported superconducting thin films and catalysis.