The surface reactivity of α-Al 2 O 3 (0001) has been investigated theoretically using density functional theory. The adsorption process of Al +, Al 2+, Al 3+, and O + were studied to identify possible preferential adsorption sites during thin film growth. Differences in near surface atomic displacements (e.g., adsorption-induced surface reconstructions), energies, and bonding character have been evaluated. The adsorption energies for the metallic ions showed a strong dependence on both initial charge and adsorption site. The O + ions showed no site dependence, but adsorption energies similar to those calculated for Al + . The results indicate that the adsorption of O + and Al 3+ may favor the formation of an amorphous structure, which is consistent with experimental observations. The results are of fundamental importance for the understanding of thin film microstructure evolution.
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Rosén et al. (2004) studied this question.
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