Molecular dynamics simulation of Cu_n clusters scattering from a single-crystal Cu(111) surface: The influence of surface structure

By performing a molecular dynamics simulation, fragmentation of Cu_n clusters scattering from a single-crystal Cu(111) surface is studied. The interactions among copper atoms are modeled by tight-binding potential, and the positions of the copper clusters at each time step are calculated by integrating the Newton equations of motion. The percentage of unfragmented clusters depends on the incident velocities, angles of incidence, and surface structure. The influence of surface structure on the fragment distribution is discussed, and the clusters appear to be more stable under an axial channeling condition. The fragment distribution shifting toward the small fragment range for cluster scattering along a random direction is confirmed, indicating that the cluster undergoes more intensive fragmentation.