Diffusion and growth of nickel, iron and magnesium adatoms on the aluminum truncated octahedron: A molecular dynamics simulation

► The growth and diffusion of Ni, Fe, and Mg adatoms on the Al truncated octahedron are studied. ► The incorporation of Ni and Fe atoms into Al core easily occurs, and the Mg atom should segregate at the surface of the Al cluster. ► Almost perfect core-shell nanoclusters can be easily grown by direct deposition of Mg atoms above the Al core.