Initial Stages of Growth of Copper on MgO(100): A First Principles Study

We have studied the energetical and structural properties of copper clusters ( ${\mathrm{Cu}}_n$, $n=2\mathrm{}–6$, 8, 9, 13, 14, 25, and 29) and films (with $n_L=1\mathrm{}$, 2, and 3 layers) adsorbed on MgO(100) by means of first principles density functional calculations. We find that Cu-Cu interactions dominate over Cu-surface interactions, so that three dimensional (3D) structures are largely preferred with respect to two dimensional (2D) ones. This indicates a Volmer-Weber growth mode for Cu on MgO(100), in agreement with recent experimental observations.