期刊
APPLIED SURFACE SCIENCE
卷 258, 期 17, 页码 6621-6626出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2012.03.090
关键词
ZnO nanotube; Magnetism; Ab initio calculation; Adatoms
类别
资金
- National Natural Science Foundation of China [61076088]
- Foundation for Young Scientist in Shandong Province [BS2009CL012]
- Shandong Education Department [J10LA16]
On the basis of density functional theory (DFT) methods, we study the magnetic properties and electronic structures of the adsorbed ZnO nanotube by various first-row atoms (H, Li, Be, B, C, N, O, and F). It is found that the eight atoms which have been studied can be effectively adsorbed by the ZnO nanotube with the adsorption energy ranging from 1.53 to 6.79 eV. Furthermore, the adsorption of Li, C, N, O, F atoms can induce magnetization, whereas no magnetism is observed when H, Be, and B atoms are absorbed on the ZnO nanotube. (C) 2012 Elsevier B. V. All rights reserved.
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