Structure and Stability of Small Zinc Oxide Clusters
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Translated
|
| Journal |
Physics of the Solid State
ISSN: 1063-7834
, E-ISSN: 1090-6460
|
| Output data |
Year: 2012,
Volume: 54,
Number: 4,
Pages: 859-865
Pages count
: 7
DOI:
10.1134/S1063783412040294
|
| Authors |
Trushin E.V.
1,2
,
Zilberberg I.L.
1,2
,
Bulgakov A.V.
3
|
| Affiliations |
| 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
|
|
Funding (2)
|
1
|
Russian Foundation for Basic Research
|
10-03-00441
|
|
2
|
Президиум СО РАН
|
26
|
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.