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Global Optimization and the Energy Landscapes of Dzugutov Clusters

Jonathan Doye·David Wales·Sergei Simdyankin
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Abstract

The global minima of clusters bound by a Dzugutov potential form non-compact polytetrahedral clusters mainly composed of interpenetrating and face-sharing 13-atom icosahedra. As the size increases, these icosahedral units first form linear arrays, then two-dimensional rings, then three-dimensional networks. Characterization of the energy landscapes of these clusters shows that they are particularly rough and generally exhibit a multiple-funnel topography. These results provide new insights into the structure and dynamics of bulk supercooled Dzugutov liquids and the form of the bulk phase diagram.

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Jonathan Doye, David Wales, Sergei Simdyankin. 2000-11-01. Global Optimization and the Energy Landscapes of Dzugutov Clusters. https://doi.org/10.1039/b008881l

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