Molecular dynamics simulation of microscopic processes in Co nanocluster impact onto Cu (0 0 1) substrate

The impact of cobalt cluster with Cu (0 0 1) surface was investigated by simulating molecular dynamics (MD). A many-body potential was used based on the tight binding-second momentum approximation (TB-SMA) model to describe the interactions among atoms. The effects of cluster size, impacting cluster energy and substrate temperature were demonstrated upon the cluster’s kinetic energy, penetration deep, index and structural parameter. Furthermore, this paper studied the maximum substrate temperature, the number of disordered atoms in substrate, cluster implantation atoms and substrate sputtering atoms. The simulation results showed that the increasing cluster size and impacting cluster energy can lead to the increasing slope of energy transformation in the impact stage. In addition, the impacting cluster energy rather than cluster size and substrate temperature mainly affected penetration and diffusion processes. At the end of the paper, it was shown that the cluster’s structural parameter was affected by the cluster size, impacting cluster energy and substrate temperature.

► The impact of Co cluster with Cu surface was investigated by simulating molecular dynamics.
► The cluster/substrate interaction can be divided to three stages.
► Change in substrate temperature from 80 K to 300 K did not mainly affect penetration and diffusion processes.