Abstract
Self-consistent density functional calculations of the hydroxylated (0001) corundum surfaces are presented. It is demonstrated that the hydroxylated surfaces are the most stable under most, but not all, conditions. Hydroxylation significantly lowers the surface free energy of alpha-alumina. The stability of the hydrated surface resolves the discrepancies between the morphology of the alpha-alumina (0001) surface observed under ultra-high vacuum, and at ambient conditions. A method for the calculation of the equilibrium surface stoichiometry is proposed. The proposed approach provides a valuable connection between theoretical calculations and experiments with metal oxides.
Original language | English |
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Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 24 |
Pages (from-to) | 11179-11188 |
ISSN | 0021-9606 |
DOIs | |
Publication status | Published - 2003 |
Bibliographical note
Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.Keywords
- WATER
- ADHESION
- TRANSITION
- H2O
- ALUMINAS
- CHEMISTRY
- ADSORPTION
- PHASE-STABILITY