Surface diffusion and incorporation of adatom in Co/Al (0 0 1) system

The surface diffusion and the incorporation of an adatom on early stage of Co/Al (001) interface formation was investigated using the density functional theory (DFT). The energy barrier for the surface diffusion (migration of Co adatom to an adjacent hollow site passing the bridge site) was calculated as 1.01 eV. Large displacement of neighboring Al atoms was accompanied by the surface diffusion of Co adatom. For incorporation process, the energy barrier was 0.39 eV, only 38.6% of the barrier for surface diffusion and the energy gain of the system was 0.43 eV. After the incorporation process was completed, the Co adatom and Al atoms formed seven Co–Al bonds of highly coordinated B2-like configuration.