a Lehrstuhl fur Theoretische Festkörperphysik, Universität Erlangen-Nürnberg, Staudtstrasse 7/B2, D-91058 Erlangen, Germany
b Department of Mechanical Engineering, The Hong Kong Polytechnic University, Hong Kong
Abstract:
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.