Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1863176 | Physics Letters A | 2007 | 5 Pages |
Abstract
The energetics, stable configurations and electronic structures of the (ZnO)n(ZnO)n clusters for n ranging from 9 to 64 have been studied by using first-principles calculations. The formation energy of the bubble-like (b-)clusters decreases with the increase of cluster size n , and exhibits an approximately linear relationship to 1/n1/n for n>16n>16. The b-clusters are energetically more favorable than the wurzite-derived (w -)clusters for n<26n<26, but become less stable than the w -clusters for n⩾26n⩾26. The HOMO-LUMO gap of the w-clusters is narrower than that of the b-clusters.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Physics and Astronomy (General)
Authors
Mingwen Zhao, Yueyuan Xia, Zhenyu Tan, Xiangdong Liu, Liangmo Mei,