Mechanism of Cu deposition on the alpha-Al(2)O(3) (0001) surface

The growth mechanism of the Cu/alpha-Al(2)O(3) (0001) interface is studied by first-principles molecular-dynamics simulations as a function of the transition-metal coverage (theta) and the temperature of the system. On the anhydrous surface growth of Cu(0) 3D clusters is predicted. On the partially hydroxylated surface, a Cu(I) monolayer, relatively stable upon the temperature rising, is first observed (theta<1/3 ML). Increasing Cu loading leads to Cu(I)/Cu(0) mixed phases that when heated aggregate into 3D particles increasing the number of Cu(0) atoms, in agreement with the Auger spectra of Kelber et al.