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

Author

Listed:
  • D. Y. HUANG

    (Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433, P. R. China)

  • P. JIANG

    (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)

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.

Suggested Citation

  • D. Y. Huang & P. Jiang & J. G. Che & K. M. Zhang & X. D. Xie, 1999. "FIRST PRINCIPLES TOTAL ENERGY STUDY OF THE MORPHOLOGICAL INSTABILITY OF Mo(111) INDUCED BY ULTRATHIN FILMS OF Rh," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 6(05), pages 763-766.
  • Handle: RePEc:wsi:srlxxx:v:06:y:1999:i:05:n:s0218625x99000767
    DOI: 10.1142/S0218625X99000767
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