COMPUTATIONAL STUDIES OF CLUSTERS:Methods and Results

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Abstract
▪ Abstract The experimental and computational study of clusters has been an active field of research for over a decade. This review provides an overview of some of the methods that have been developed to study clusters and some of the results that have been obtained. Included are computational approaches to explore the potential energy surface for clusters, methods to extract thermodynamic properties from the potential surface information and approaches to insure simulation studies are performed in an ergodic fashion. The methods have proved to be useful in studying the structural transition from clusters to bulk phases, phase changes in small clusters and the importance of quantum effects. The review ends with a discussion of problems in cluster chemistry and physics that are of interest for future investigations.