First principles total energy study of the morphological instability of Mo(111) induced by ultrathin films of Rh

By using first principles total energy calculations, the surface energies o f (100), (110), (111) and (211) surfaces of Mo before and after adsorbing u ltrathin films of Ph have been presented. The results show that in the case of clean Mo surfaces Mo(lll) is stable against faceting to Mo(211), Mo(110 ) and Mo(100), while after adsorbing one physical monolayer of Ph, the surf ace energies of all the four surfaces decrease, and Mo(lll) can facet to {2 11}, but not to {110} and {100} surfaces.