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Quantum mechanical calculations of stoichiometric MgO clusters

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

In this paper, we report the results ofab initio molecular orbital calculations on cube-like (MgO)n clusters (n=1−13). We determine the relative stability of the clusters by analyzing binding energies and dissociation energies involved in the evaporation of a neutral MgO monomer. The calculated magic numbers are in very good agreement with the abundance maxima observed in the mass spectra. We also explore the size-dependence of structural, energetic and electronic properties of the clusters, finding different rates to reach the corresponding bulk limit.

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Authors and Affiliations

  1. Department of Electrical Engineering, Michigan Technological University, 49931, Houghton, MI

    J. M. Recio & A. B. Kunz

  2. Departamento de Física Teórica, Universidad de Valladolid, Valladolid, Spain

    A. Ayuela

  3. Department of Physics, Michigan Technological University, 49931, MI

    R. Pandey

Authors
  1. J. M. Recio
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  2. A. Ayuela
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  3. R. Pandey
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  4. A. B. Kunz
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Recio, J.M., Ayuela, A., Pandey, R. et al. Quantum mechanical calculations of stoichiometric MgO clusters. Z Phys D - Atoms, Molecules and Clusters 26 (Suppl 1), 237–239 (1993). https://doi.org/10.1007/BF01425676

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  • DOI: https://doi.org/10.1007/BF01425676

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