Atomistic behaviors of Co adatom on Al (0Â 0Â 1) surface: first-principle approach

The surface diffusion and the incorporation that occurs in the early stage of nano scale Co/Al (0 0 1) multilayer fabrication were investigated using the first-principle calculation. The energy barrier for the surface diffusion of Co adatom on the Al (0 0 1) surface was 1.01 eV and accompanying displacement was 0.08-1.01Å. The incorporation producing 0.43 eV of energy gain required to overcome 0.39 eV of energy barrier. From the results of the difference charge density analysis, we could verify the removal of only one bond and the formation of three new bonds are needed during the incorporation process and it was significantly different from the surface diffusion. Density of states (DOS) shows that 3d electrons have the main contributions to the Co-Al bonds.