Systematical study of dimer diffusion on metal fcc(0 0 1) surfaces

Abstract

We study systematically the dimer diffusion on a series of metal fcc(0 0 1) surfaces. The atomic interactions are modeled by the realistic model potentials including embedded-atom method potential, surface-embedded-atom method potential, and Rosato–Guillopé–Legrand potential. Based on the results of the static calculations and the molecular dynamics simulations, three different kinds of fcc(0 0 1) surfaces can be distinguished named hard, middle, and soft. On the different kind of surfaces, not only the dominant diffusion mechanism but also the physical model for exchange mechanism is different. In addition, besides the conventional hopping and exchange mechanisms, some other interesting diffusion mechanisms for dimers are observed in our molecular dynamics simulations such as exchange rotation mechanism, cooperative hopping mechanism, and cooperative exchange mechanism.