Formation of Ag2, Au2 and AgAu particles on MgO(1 0 0): DFT study on the role of support-induced charge transfer in metal–metal interactions

The formation of Ag2, Au2 and AgAu particles oriented perpendicularly to the MgO(1 0 0) surface was studied using the density functional theory. While the support induces a slight enhancement of the Ag–Ag bond (by 0.3–0.4 eV), the Au–Au bond is strongly enhanced (by 0.8–1.1 eV). Concerning the bimetallic particle, the Ag–Au bond stabilization depends on the relative position of each atom. Thus, in general terms, the strength of the metal–metal bond is determined by the nature of the terminal atom; the bond is stronger in Au-terminal particles. The partial electronic charge transfer to the terminal Au atom and its ability to polarize this charge are responsible for this energetic stabilization.