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 of (100), (110), (111) and (211) surfaces of Mo before and after adsorbing ultrathin films of Rh have been presented. The results show that in the case of clean Mo surfaces Mo(111) is stable against faceting to Mo(211), Mo(110) and Mo(100), while after adsorbing one physical monolayer of Rh, the surface energies of all the four surfaces decrease, and Mo(111) can facet to {211}, but not to {110} and {100} surfaces. [ABSTRACT FROM AUTHOR]