Thin Film Growth Related Adsorption Study of Al and O Ions on an -Al2O3 Surface

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

Nyckelord

Inorganic chemistry

Oorganisk kemi

MEDICINE

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