Molecular dynamics investigation to indicate facet effects on coalescence processes of two copper clusters with different structures

Molecular dynamics simulations have been conducted to investigate facet effects on coalescence processes of Cu55 and Cu429 clusters respectively having icosahedral (Ih) and faced center cubic (FCC) geometries. It is shown that taking into account initial positions of the two clusters, structural changes of two coalescing clusters present different patterns. Simulation results establish the pathway of the structural evolution during coalescing by using shrinkage factors, average energy per atom, mean square displacements as well as atom packing configurations. The coalescence process can be separated into three stages including an approaching stage, a coalescing stage, and a coalesced stage. In the four coalescence processes, the structural transformations mainly occur in the Cu55 clusters. The simulations show that the contact crystallization orientation plays an important role in the coalescing processes and resultant structures.