A Dynamical Definition of Atomic Clusters

J. Xie, University of Rhode Island
J. A. Northby, University of Rhode Island
David L. Freeman, University of Rhode Island

© 1991 American Institute of Physics.


The assignment of an atom to a particular cluster of atoms is defined dynamically in terms of the power flow to the atom. The definition avoids some of the ambiguities present in structural definitions of cluster membership and enables a precise determination of the time at which evaporation and capture events occur in clusters. The definition is illustrated with molecular dynamics studies of evaporation events in Lennard‐Jones clusters, and comparisons are made with structural definitions.