Structures and stability of Ag clusters on Ag(1 1 1) and Ni(1 1 1) surfaces

Abstract

The structures of the lowest total energy for small Ag N clusters with N = 2–20, which are grown on Ag(1 1 1) and Ni(1 1 1) surfaces, have been determined using a combination of the embedded-atom method and the basin-hopping algorithm. It is found that the particularly stable Ag clusters with N < 18 have similar geometries on both surfaces when comparing clusters of the same size. On the other hand, the geometries of the less stable Ag clusters in the same size range differ for the two surfaces. From N ⩾ 18 , the sizes of the particularly stable structures are different for the two different substrates. Due to the large size mismatch of the two types of atoms it is energetically unfavorable for Ag to form a pseudomorphic monolayer structures on Ni(1 1 1) and there is considerable strain produced at the interface. The effect of this strain and the increased adatom–substrate interactions lead to irregular and elongated structures of the adsorbed Ag clusters.