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- Rosen, Johanna, et al.
(författare)
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Thin Film Growth Related Adsorption Study of Al and O Ions on an -Al2O3 Surface
- 2004
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Ingår i: J. Phys. Chem. B. - : American Chemical Society (ACS). ; 108, s. 19320-19324
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Tidskriftsartikel (refereegranskat)abstract
- The surface reactivity of -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.
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