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On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy

  • Theory of Metals
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Abstract

In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg N , Li N (with N ≤ 254 ) and of clusters containing a vacancy (N ≥ 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).

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Authors and Affiliations

  1. Zaporozhye National Technical University, Zaporozhye, 69063, Ukraine

    V. V. Pogosov & V. I. Reva

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  1. V. V. Pogosov
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  2. V. I. Reva
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Correspondence to V. V. Pogosov.

Additional information

Original Russian Text © V.V. Pogosov, V.I. Reva, 2017, published in Fizika Metallov i Metallovedenie, 2017, Vol. 118, No. 9, pp. 871–882.

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Pogosov, V.V., Reva, V.I. On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy. Phys. Metals Metallogr. 118, 827–838 (2017). https://doi.org/10.1134/S0031918X17070080

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  • DOI: https://doi.org/10.1134/S0031918X17070080

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