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Surface energy and pressure of diamond and silicon nanocrystals

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Abstract

Based on the pair potential of interatomic interaction, we study the dependence of various properties of diamond and silicon nanocrystals with a free surface on size, surface shape, and temperature. A model nanocrystal has the form of a parallelepiped faceted by {100} planes with a square base. The number of atoms N in the nanocrystals is varied from 5 to infinity. The Debye temperature, Gruneisen parameter, specific surface energy, isochoric derivative of specific surface energy with respect to temperature, and surface pressure are calculated as a function of the size and shape of diamond and silicon nanocrystals at temperatures ranging from 20 K to the melting point. The surface pressure P sf(N) ∼ N −1/3 is much lower than the pressure calculated by the Laplace formula for similar nanocrystals for given values of density, temperature, and number of atoms. As the temperature increases from 20 K to the melting point, the isotherm P sf(N) lowers and changes the shape of the dependence on N; at high temperatures, it goes to the region of extension of small nanocrystals of diamond and silicon.

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Authors and Affiliations

  1. Institute for Geothermal Problems, Dagestan Scientific Center, Russian Academy of Sciences, Makhachkala, Dagestan, Russia

    M. N. Magomedov

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  1. M. N. Magomedov
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Correspondence to M. N. Magomedov.

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Original Russian Text © M.N. Magomedov, 2011, published in Poverkhnost’. Rentgenovskie, Sinkhrotronnye i Neitronnye Issledovaniya, No. 7, pp. 104–110.

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Magomedov, M.N. Surface energy and pressure of diamond and silicon nanocrystals. J. Surf. Investig. 5, 705–711 (2011). https://doi.org/10.1134/S1027451011070159

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