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Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) α-Aluminum Oxide Surface

✍ Scribed by Wittbrodt, J. M.; Hase, W. L.; Schlegel, H. B.


Book ID
126004763
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
284 KB
Volume
102
Category
Article
ISSN
0022-3654

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The electronic states of the surface and bulk aluminum ions in y-Al,O, have been determined by using ab initio molecular orbital (MO) method. As bulk and surface models of y-AlzOs, [Al(OH),J3-" and [Al(OH),\_,]4-" (n=4, 6) clusters for one-unit model and [A120(OH>,,J4-" and [A120(OH),\_2]6-m (m=6, 1