The abbreviations used in this article are listed in Table 1.
Structural Transitions in Clusters
Article first published online: 2 MAY 2002
Copyright © 2002 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany
Angewandte Chemie International Edition
Volume 41, Issue 9, pages 1468–1487, May 3, 2002
How to Cite
Hartke, B. (2002), Structural Transitions in Clusters . Angew. Chem. Int. Ed., 41: 1468–1487. doi: 10.1002/1521-3773(20020503)41:9<1468::AID-ANIE1468>3.0.CO;2-K
- Issue published online: 2 MAY 2002
- Article first published online: 2 MAY 2002
- Manuscript Received: 29 OCT 2001
- cluster compounds;
- global optimization;
- magic numbers;
- structure elucidation
If one adds more particles to a cluster, the energetically optimal structure is neither preserved nor does it change in a continuous fashion. Instead, one finds several cluster size regions where one structural principle dominates almost without exception, and rather narrow boundary regions in-between. The structure of the solid is usually reached only at relatively large sizes, after more than one structural transition. The occurrence of this general phenomenon of size-dependent structural transitions does not seem to depend on the nature of the particles, it is found for atomic, molecular, homogeneous, and heterogeneous clusters alike. Clearly, it is a collective many-body phenomenon which can in principle be calculated but not understood in a fully reductionistic manner. Actual calculations with sufficient accuracy are not feasible today, because of the enormous computational expense, even when unconventional evolutionary algorithms are employed for global geometry optimization. Therefore, simple rules for cluster structures are highly desirable. In fact, we are dealing here not just with the academic quest for linkages between cluster structure and features of the potential energy surface, but structural transitions in clusters are also of immediate relevance for many natural and industrial processes, ranging from crystal growth all the way to nanotechnology. This article provides an exemplary overview of research on this topic, from simple model systems where first qualitative explanations start to be successful, up to more realistic complex systems which are still beyond our understanding.