Theoretical study of the effect of nickel and tin doping in copper clusters

The equilibrium geometries, electronic properties, bonding behavior, stability and active sites of copper clusters doped with Ni or Sn atom have been studied using density functional theory. The results indicate that the impurity atoms change the equilibrium geometries, lower the total energies, and modify the HOMO–LUMO gaps and active sites of copper clusters. Meanwhile impurities prefer to be the surface or outer layer of the cluster, may form an oxide film from the active sites on the surface of materials, preventing oxygen and aggressive ions diffusion and protecting the copper alloy against corrosion.

► Ni/Sn makes the bimetallic clusters were more stable than monometallic ones.
► Ni/Sn affects Cu′nCu′n chemical activity, inducing the active sites varies regularly.
► Ni/Sn forms oxide film on the surface to protect the substrates from corrosion.