期刊
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
卷 12, 期 1, 页码 138-142出版社
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jnn.2012.5129
关键词
Zinc Oxide Clusters; Optical Gap; Time-Dependent Density Functional Theory
类别
资金
- State Key Program for Basic Research of China [2007CB613206]
- National Natural Science Foundation of China [10725418, 10734090 10990104, 60976092]
- Shanghai Science and Technology Foundation [09DJ1400203]
- Chinese Academy of Sciences
The stability and the optical band gap of the Zinc Oxide clusters (ZnO)(n) (n = 2-18) are investigated by using density functional theory (DFT) and the time-dependent density functional theory (TD-DFT), respectively. The differences between the HOMO-LUMO gap (Delta(h-l)) and the optical gap (Delta(opt)) are dramatic for small clusters (2 <= n <= 5). As the increasing of the cluster size, the differences become small. The results indicate that the stability and the optical gap are related to the sizes and symmetries of the clusters. Further, it is shown that the structures have much greater impact on the optical gap, there is the dipole-forbidden transition in the optical gap for high symmetric structures.
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