Abstract
Improved minima hopping followed by an evolutionary approach to optimization of hydrogen bond topologies is used to locate putative global minima of TIP4P water clusters, (H2O) n , for 36 ≤ n ≤ 50. An analysis of the energies, hydrogen bond characteristics, and various other properties of the structures is presented. Clusters of 43, 46, and 48 water molecules appear to be significantly more stable than clusters of other similar sizes. The (H2O)43 and (H2O)48 clusters have a clathrate-like structure with a coiled water heptamer in a cage.
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