Formation of Ag@d2, Au@d2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal-metal interactions

The formation of Ag@d2, Au@d2 and AgAu particles oriented perpendicularly to the MgO(100) surface was studied using the density functional theory. While the support induces a slight enhancement of the Ag-Ag bond (by 0.3-0.4eV), the Au-Au bond is strongly enhanced (by 0.8-1.1eV). 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.