| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394750 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠ZnnOn and Cu-doped ZnnOn clusters are theoretically investigated. ⺠ZnnOn (n = 3, 9, 12) clusters are found to possess relatively higher stability. ⺠Three (substitutional, exohedral, and endohedral) doping modes are considered. ⺠The monodoped clusters are all magnetic and magnetism is mainly contributed by the Cu 3d states. ⺠For the bidoped cases, the ground states are nonmagnetic except for Cu2ZnO3 cluster.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yongliang Yong, Zhen Wang, Kai Liu, Bin Song, Pimo He,