FIRST PRINCIPLES TOTAL ENERGY STUDY OF THE MORPHOLOGICAL INSTABILITY OF Mo(111) INDUCED BY ULTRATHIN FILMS OF Rh

D. Y. Huang, Peiyun Jiang (), J. G. Che, K. M. Zhang and X. D. Xie
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D. Y. Huang: Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433, P. R. China
J. G. Che: Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433, P. R. China
K. M. Zhang: Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433, P. R. China
X. D. Xie: Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433, P. R. China

Surface Review and Letters (SRL), 1999, vol. 06, issue 05, 763-766

Abstract: 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.

Date: 1999
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DOI: 10.1142/S0218625X99000767

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