Effect of hydrogen on the surface-energy anisotropy of diamond and silicon

Citation:
Hong, S, Chou MY.  1998.  Effect of hydrogen on the surface-energy anisotropy of diamond and silicon, Mar. Physical Review B. 57:6262-6265., Number 11

Abstract:

We have evaluated the surface free energies of hydrogen-covered (100), (111), and (110) surfaces of diamond and silicon as a function of the hydrogen chemical potential using first-principles methods. The change in surface-energy anisotropy and equilibrium crystal shape due to hydrogen adsorption is examined. The three low-index facets are affected differently by the presence of hydrogen and unexpected differences are found between diamond and silicon. Taking into account possible formation of local facets on the hydrogen-covered (100) surfaces, we find that the dihydride phase is not stable on both C(100) and Si(100). nor is the 3x1 phase on C(100).

Notes:

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