Global optimization and the energy landscapes of Dzugutov clusters

Conference item

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.

Authors: Doye, J; Wales, D; Simdyankin, S

• Publication status: Published
• Host title: FARADAY DISCUSSIONS
• Volume: 118
• Pages: 159-170
• Publication date: 2001-01-01
• DOI: 10.1039/b008881l
• EISSN: 1364-5498
• ISSN: 1364-5498