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Structure and stability of small zinc oxide clusters |
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| Authors: | Trushin E V Zilberberg I L Bulgakov A V |
| Institution: | 1.Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, pr. Lavrentieva 5, Novosibirsk, 630090, Russia ;2.Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia ;3.Kutateladze Institute of Thermophysics, Siberian Branch of the Russian Academy of Sciences, pr. Akademika Lavrentieva 1, Novosibirsk, 630090, Russia ; |
| 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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