An ab-initio study of silver-titanium interfaces in gas-phase and surface-supported clusters

Abstract

The TiAg interface is studied by density-functional theory calculations by considering diffent systems, ranging from free gas-phase clusters to small clusters supported on Ti(0001) and to an Ag monolayer on the same surface. Our results show that a sharp interface between Ag and Ti can be energetically stable, since the incorporation of Ag atoms in the Ti surface layer, and even more in the subsurface layer is energetically costly. The interface between Ag and Ti shows however some non-trivial behaviour in the case of small Ag clusters on Ti(0001), because the preferential adsorption site of these small clusters is not the bulk-like hcp stacking.