It was recalled that a key factor determining nucleation processes and faceting in homo-epitaxial growth and texture competition was the mobility of adatoms and small clusters across step edges and facets. By using a combination of molecular dynamics and ab initio calculations, the mechanisms of small-cluster (dimer and trimer) diffusion down the Al(111) surface were investigated. The results of molecular dynamics studies were reported. The study showed that the clusters dissociated at the step-edge of compact islands. As a result, the clusters diffused down the step via an exchange mechanism, with a small or medium Schwoebel barrier. The mechanism of this down-diffusion and dissociation was analyzed, and the corresponding energetics were calculated by using the molecular statics method. A large anisotropy was found between the barriers at the 2 types of <110>-oriented steps.

Diffusion of Clusters Down (111) Aluminium Islands. M.Bockstedte, S.J.Liu, O.Pankratov, C.H.Woo, H.Huang: Computational Materials Science, 2002, 23[1-4], 85-94