Diffusion of clusters down (1 1 1) aluminum islands

The key factor determining nucleation processes and faceting in homoepitaxial growth as well as texture competition is the mobility of adatoms and small clusters across step edges and facets. Using a combination of molecular dynamics and ab initio calculations, we investigate the mechanisms of small clusters (dimer and trimer) diffusion down the aluminum (1 1 1) surface. In this paper we report results of molecular dynamics studies. Our study shows that the clusters dissociate at the step-edge of compact islands. As a result, the clusters diffuse down the step by an exchange mechanism with a small or medium Schwoebel barrier. The mechanism of this down-diffusion/dissociation is discussed and the corresponding energetics are calculated using the molecular statics method. We find a large anisotropy between the barriers at the two types of 〈1 1 0〉 oriented steps.