Topological Classification of Clusters in Condensed Phases

Abstract

A methodology is developed to identify clusters in a bulk phase which are topologically equivalent to certain reference clusters. The selected reference clusters are the Morse clusters with 13 or less atoms and the 13 atom clusters found in an FCC and an HCP crystal phase, consisting of an atom and its 12 nearest neighbours. The first step in using the method requires the bond network of the bulk phase to be identified. The bonds may be identified in terms of the distance between the atom pairs or by using a modified Voronoi decomposition, introduced here. We then search for all the 3, 4 and 5 membered shortest path rings and use these to identify some basic clusters. These basic clusters are then combined to identify the above mentioned Morse and crystal clusters. The larger Morse clusters (N>13) may be identified in terms of the basic clusters and the smaller Morse clusters. This work has important applications in studying the energy landscape of a bulk phase. As an example, results from a limited preliminary study on the hard sphere fluid phase are presented.