STRUCTURES AND DYNAMICS OF SMALL ALKALI-HALIDE CLUSTERS

V.K.W. Cheng, J.P. Rose and R.S. Berry
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V.K.W. Cheng: Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong, China
J.P. Rose: Department of Chemistry and the James Franck Institute, The University of Chicago, 5735 South Ellis Avenue, Chicago, IL 60637, USA
R.S. Berry: Department of Chemistry and the James Franck Institute, The University of Chicago, 5735 South Ellis Avenue, Chicago, IL 60637, USA

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 347-351

Abstract: The structure and phase behavior of small alkali-halide clusters were studied by constant-energy molecular dynamics and optimization. Premelting was found for(KCl)n,n=6, 9, 12. A correlation of the energy of a number of alkali-halide clusters and their relative ionic radius was made to establish the condition for the preference of a given type of isomers as the more stable form. The isomerization dynamics of large ring-like LiBr, i.e., folding of larger rings to smaller ones with cube-like or close-packed structure, is consistent with the correlation.

Date: 1996
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DOI: 10.1142/S0218625X96000632

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