Temperature-Accelerated Molecular Dynamics Simulation of the Evolution of a Low-Energy Incident Cu3 Cluster on the Cu(100) Surface with a Monoatomic Step

摘要

The molecular dynamics simulation of the normal incidence of a Cu_3 cluster with an energy of 0.2–1 eV/atom on a Cu(100) substrate at an equilibrium temperature of 500–700 K is performed. This substrate contains a rectilinear step, whose height is one atomic layer. After 20-ps relaxation of the atomic cluster on the substrate, its further thermally activated motion on the surface is simulated using the method of temperatureaccelerated molecular dynamics. The Cu_3 cluster mainly demonstrates rotational-translational motion. The time interval between two successive atomic transitions of the cluster is found to be reduced as the distance to the step is decreased.