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Theoretical studies of surface reactions: embedded cluster theory

✍ Scribed by J.L. Whitten

Book ID
107942765
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
1000 KB
Volume
177
Category
Article
ISSN
0301-0104

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A theoretical analysis of β₯-Al O 110 surface hydroxylation based on 2 3 ab initio Hartree᎐Fock embedded cluster calculations was carried out. Both tetrahedral and octahedral Al sites were considered. These sites were modeled by a series of clusters of increasing size: Al O , Al O , and Al O , embedd