AVS 47th International Symposium
    Surface Science Tuesday Sessions
       Session SS3-TuA

Invited Paper SS3-TuA1
Alumina-Water Interactions from First Principles

Tuesday, October 3, 2000, 2:00 pm, Room 210

Session: Water/Surface Interactions
Presenter: K.C. Hass, Ford Motor Company
Authors: K.C. Hass, Ford Motor Company
W.F. Schneider, Ford Motor Company
C.M. Wolverton, Ford Motor Company
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The chemical formula for aluminas is often written explicitly as Al@sub 2@O@sub 3@@sup .@nH@sub 2@O to emphasize the key role that water plays in this important class of materials. To date, there is little microscopic understanding of this role, despite its clear relevance to fields ranging from catalysis, corrosion, and adhesion to geology, microelectronics, and atmospheric chemistry. This talk will summarize recent progress on two aspects of this problem: (1) the hydroxylation of @alpha@-Al@sub 2@O@sub 3@ (0001)@footnote 1@, and (2) the bulk structure and phase stability of @gamma@- and other transitional aluminas that are produced by the dehydration of boehmite (@gamma@-AlOOH). Both studies are based on accurate planewave pseudopotential, density functional theory methods. Comparisons to related recent work and future prospects and challenges will also be discussed. @FootnoteText@ @footnote 1@ K. C. Hass, W. F. Schneider, A. Curioni, and W. Andreoni, Science 282 (1998) 265, and to appear in J. Phys. Chem. (2000).