Structural stabilities and diffusion of small Fe clusters on Fe (1 1 0) surface: A molecular dynamics study

Using Embedded-atom-method (EAM) potential of iron, structural stabilities of small Fe clusters on a Fe (1 1 0) surface have been investigated by molecular dynamics studies. It is presented that a tetramer and heptamer clusters are more stable than other sizes. These two clusters have high transition energies. They can be a critical nucleus at low and high temperature, respectively. A dimer diffuses more easily with lower energy barrier than single adatom. The trimer's rotation and dimer shearing mechanisms have been investigated in this paper.

► In this study, using Embedded-atom-method (EAM) potential of iron, structural stabilities of small Fe clusters on a Fe (1 1 0) surface have been investigated by molecular dynamics studies. ► Tetramer and heptamer are more stable relatively than the other size clusters. ► A dimer diffuses more easily with lower energy barrier than a corresponding monomer. ► The shearing motion of a dimer belonging to a compact cluster can reduce diffusion barrier in the process of bigger clusters (n > 3) diffusion on the Fe (1 1 0) surface. This mechanism may aid adatoms clusters diffusion activation on this surface.