Abstract
Ab-initio quantum chemical calculations by density functional theory have been performed to investigate the migration process of an Al adatom on the Si(111) surface. The most stable adsorption site of a single Al adatom has been confirmed to be the T4 site, and the Al adsorption on the H3 site is also demonstrated to be a stable structure. In order to determine the probable Al migration path on the 1×1 area of the Si(111) surface, the potential energy changes during the movement of an Al adatom have been calculated. Computational results have clarified that the shortest path connecting the T4 site with the H3 site is the lowest potential energy route for Al diffusion. The activation energy barrier along this path has been estimated to be 0.9eV.
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