Thin film growth related adsorption study of Al and O ions on an alpha-Al2O3 surface
2004 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 108, no 50, 19320-19324 p.Article in journal (Refereed) Published
The surface reactivity of alpha-Al2O3 (0001) has been investigated theoretically using density functional theory. The adsorption process of Al+, Al2+, Al3+, 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 Al3+ 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.
Place, publisher, year, edition, pages
American Chemical Society , 2004. Vol. 108, no 50, 19320-19324 p.
Medical and Health Sciences
IdentifiersURN: urn:nbn:se:liu:diva-59675DOI: 10.1021/jp048225+ISI: 000225695100039OAI: oai:DiVA.org:liu-59675DiVA: diva2:353090