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Structure and stability of small zinc oxide clusters

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Abstract

The structure and stability of small neutral and positively charged zinc oxide (ZnO) n clusters (n = 2−9) have been studied within the density functional theory. For n ≤ 7, the most stable clusters are shown to be flat rings; for n = 8, 9, the clusters are mainly three-dimensional cage structures. The energies and main channels of fragmentation of the clusters have been determined. It has been found that the fragmentation of the charged clusters with n > 6 occurs predominantly with formation of a (ZnO) +4 ion, which explains the available mass spectrometric data on ionization of the zinc oxide clusters by electron impact.

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Authors and Affiliations

  1. Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, pr. Lavrentieva 5, Novosibirsk, 630090, Russia

    E. V. Trushin & I. L. Zilberberg

  2. Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia

    E. V. Trushin & I. L. Zilberberg

  3. Kutateladze Institute of Thermophysics, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Lavrentieva 1, Novosibirsk, 630090, Russia

    A. V. Bulgakov

Authors
  1. E. V. Trushin
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  2. I. L. Zilberberg
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  3. A. V. Bulgakov
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Correspondence to I. L. Zilberberg.

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Original Russian Text © E.V. Trushin, I.L. Zilberberg, A.V. Bulgakov, 2012, published in Fizika Tverdogo Tela, 2012, Vol. 54, No. 4, pp. 806–812.

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Trushin, E.V., Zilberberg, I.L. & Bulgakov, A.V. Structure and stability of small zinc oxide clusters. Phys. Solid State 54, 859–865 (2012). https://doi.org/10.1134/S1063783412040294

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