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The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as a function of the transition-metal coverage (θ) 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 (θ<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.Ministerio de Ciencia y Tecnología MAT2002-057

physical review letters

Mechanism of Cu Deposition on the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:msub><mml:mrow><mml:mi mathvariant="normal">A</mml:mi><mml:mi mathvariant="normal">l</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>(0001) Surface

Mechanism of Cu Deposition on theα−Al2O3(0001) Surface