This article is cited in 18 papers

Atomic clusters

Structure and stability of small zinc oxide clusters

E. V. Trushin^ab, I. L. Zilberberg^ab, A. V. Bulgakov<sup>c

a</sup> Boreskov Institute of Catalysis SB RAS, Novosibirsk
^b Novosibirsk State University
^c S.S. Kutateladze Institute of Thermophysics, Siberian Division of the Russian Academy of Sciences

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 $n\le$ 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.

Received: 04.10.2011

 English version: Physics of the Solid State, 2012, 54:4, 859–865

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