Theoretical models for γ-Al2O3 (110) sur
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Javier Fernández Sanz; Hasssan Rabaâ; Flor M. Poveda; Antonio M. Márquez; Carmen
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Article
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1998
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John Wiley and Sons
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English
⚖ 250 KB
A theoretical analysis of ␥-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