Towards a model of the Al13-pillared layer clay - a computational study

Szalma-Baksi, Gábor and Pálinkó, István (2008) Towards a model of the Al13-pillared layer clay - a computational study. In: 9th Pannonian International Symposium on Catalysis. Slovak University of Technology, Bratislava, pp. 375-379. ISBN 978-80-227-2923-9

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Abstract

A step-by-step construction of an Al13-Keggin ion pillared montmorillonite segment is shown with the use of the MM+ general force field. The starting structures for the montmorillonite as well as the Al13-Keggin ion were obtained as pdb files. The two layers of the clay were dissected and segmented, then optimised with the MM+ force field. The Keggin ion was optimised with the PM3 semiempirical method. Then, the Keggin ion was attached to the layer through chemical bonds and was optimised with the MM+ force field once again. Finally, the structure was capped with the second layer and was optimised once again with the MM+ force field.

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