Initial stages of growth of copper on MgO(100): A first principles study

We have studied the energetical and structural properties of copper clusters (Cu-n, n = 2-6, 8, 9, 13, 14, 25, and 29) and films (with n(L) = 1, 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.