Global Optimization and the Energy Landscapes of Dzugutov Clusters

Jonathan P. K. Doye, David J. Wales and Sergei I. Simdyankin

Faraday Discuss. 118, 159-170 (2001)


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.

The full paper is available from Faraday Discussions online and the Los Alamos preprint server (and mirrors: UK , France, Germany)
The ensuing discussion on this paper appeared in Faraday Discuss. 118, 185-189 (2001) and can also be found at Faraday Discussions online.
See also the entry for Dzugutov clusters in the Cambridge Cluster Database.