Abstract
Theoretical studies on the possibility of restoring the reactivity of an oxidized Al surface by the adsorption of a metallic atom, such as Au, 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 (iv) the adsorption energy and structure of AlH 3. 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/Lanl2DZ) 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.
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