Molecular Dynamics Simulations of the Coalescence of Iridium Clusters

Abstract

The coalescence of small iridium clusters was studied using a molecular dynamics (MD) technique with a cluster Sutton−Chen potential. MD simulations were carried out on the reaction of two clusters from 1 to 7 atoms at various incident angles and initial kinetic energies. The threshold energy of product formation was investigated for the various systems, and the effect of initial orientation between two clusters on the product was also studied. A comparison of diffusion and Ostwald-ripening coalescence mechanisms was performed for 8-atom cluster formation, and Ostwald-ripening led to cluster formation with higher initial energies. An atom-to-bond collision resulted in the formation of a larger cluster more often and at higher energies than an atom-to-atom collision.