Interaction of vacancies on the Cu(001) surface

Abstract

The results of quantum chemical DFT calculations of energy barriers during the diffusion of vacancies on the Cu(001) surface at increased concentrations of vacant sites were described. The formation and destruction of dimers, trimers, and configuration of four vacancies were considered. For vacancies located at the neighboring sites of the surface lattice, there is effective attraction, which promotes the formation of vacancy clusters.

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Correspondence to A. S. Prostnev.

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Original Russian Text © A.S. Prostnev, B.R. Shub, 2017, published in Khimicheskaya Fizika, 2017, Vol. 36, No. 6, pp. 92–96.

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Prostnev, A.S., Shub, B.R. Interaction of vacancies on the Cu(001) surface. Russ. J. Phys. Chem. B 11, 538–541 (2017). https://doi.org/10.1134/S199079311703023X

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Keywords

  • surface diffusion
  • diffusion coefficient
  • molecular dynamics
  • impurity atom
  • density functional theory method