Formation of Free Clusters and Their Structures: Molecular Dynamics Simulations

Summary

The formation processes of free clusters and their structures are discussed using molecular dynamics simulations. The evaporation process plays an important role in generating magic number clusters of weakly bound molecules and atoms. Structures depend on the potential functions between atoms or molecules. Overall shapes of clusters generally change from linear or prolate at high temperature to spherical at low temperature, when the monomer gas is cooled to produce their aggregates. For chemically bound clusters like fullerene, the annealing process is important for making chemically stable clusters. Quantum effects of atoms are discussed using a path-integral molecular dynamics simulation.