Theoretical studies of the magnetism of the first-row adatom on the ZnO nanotube

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• 作者：Feng Li ; ^{ss_lif@163.com} ; Changwen Zhang ; Peiji Wang ; Ping Li
• 关键词：ZnO nanotube ; Magnetism ; Ab initio calculation ; Adatoms
• 刊名：Applied Surface Science
• 出版年：2012
• 期刊代码：6_01694332
• 类别：ms
• 出版时间：15 June, 2012
• 卷：258
• 期：17
• 页码：6621-6626
• 文件大小：1040 K

摘要

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.