Density functional crystal vs. cluster m
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A. Kessi; B. Delley
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Article
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1998
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John Wiley and Sons
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English
⚖ 260 KB
In order to compare solid and cluster models of zeolites, we have studied the substitution Si 4q ª Al 3q q H q on the T site of mordenite in the dilute limit 1 Ž . using a self-consistent, full potential, local density functional LDF approach. Clusters size ranged from 9 to 105 atoms. Two crystal mo