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.
Sanz
Javier Fdez
JF
Departamento de Química Física, Facultad de Química, E-41012 Sevilla, Spain. sanz@us.es
Hernández
Norge Cruz
NC