The non-framework cation positions for Li+ in dehydrated zeolite Li-A(BW) and for Na+ in zeolite 4A are simulated by a straightforward combination of Monte Carlo and structure optimization techniques, using only a framework structure model and appropriate interatomic potentials.
J. M. Newsam, C. M. Freeman, A. M. Gorman and B. Vessal, Chem. Commun., 1996, 1945 DOI: 10.1039/CC9960001945
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