Thin Solid Films, Vol.409, No.1, 66-73, 2002
Density functional study on the reactivity of oxidized aluminum surfaces: effects of adsorbed metallic atoms (Au, Cu, Ti, V)
Theoretical studies on the possibility of restoring the reactivity of an oxidized Al surface by the adsorption of a metallic atom, such as An, Cu, Ti, V or Al, have been carried out. We studied: (i) the population distributions: (ii) the energy levels of the highest occupied molecular orbital (HOMO); (iii) the softness and the local softness; and GO the adsorption energy and structure of AlH3. The latter is a model for dimethylaluminum hydride, which is used as a source gas for chemical vapor deposition (CVD). The indicators of reactivity (i-iv) were calculated for three systems: (a) a clean Al surface, (b) an oxidized Al surface, and (c) an oxidized Al surface adsorbing a metallic atom, using density functional theory (B3P86/Lan12DZ) with a cluster model for the Al surface. It was found that the adsorption of these metallic atoms can restore the reactivity of the oxidized surface.