Bond orientational order in atomic clusters

Abstract

Bond orientational order parameters for the global minimum energy configurations of a number of Lennard-Jones and Morse clusters are calculated. The results demonstrate that the bond orientational order parameters, particularly the third-order invariants, provide a fairly discriminating set of symmetry markers for different cluster geometries. Since they are relatively easy to calculate from simulation data, they may be useful in studies of local order in a wide variety of contexts, including studies of melting, nucleation and the glass transition.