Article ID Journal Published Year Pages File Type
1861639 Physics Letters A 2010 4 Pages PDF
Abstract

Recent experiment on the mass spectrum of ZnO clusters revealed a (ZnO)34 magic cluster with enhanced stability [A. Dmytruk, et al., Microelect. J. 40 (2009) 218]. We have performed an extensive search for the most stable structure of (ZnO)34 using gradient-corrected density-functional theory. Instead of the previously nominated onion-like nested cage of (ZnO)6@(ZnO)28, we found that the hollow cage structures satisfying the isolated six square rule constitute the most preferred structural motif for (ZnO)34 cluster.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Physics and Astronomy (General)
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