Ag@ZnO core-shell nanoparticles study by first principle: The structural, magnetic and optical properties
Ag@ZnO core-shell nanoparticles study by first principle: The structural, magnetic and optical properties
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DOI：
10.1016/j.jssc.2016.09.030
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发表时间：
2016-12-01
影响因子：
3.3
通讯作者：
Qian, Ping
中科院分区：
文献类型：
--
作者：
Cheng, Hai-Xia;Wang, Xiao-Xu;Qian, Ping
Ag@ZnO core-shell nanoparticles of around 72 atoms have been investigated by the density functional theory, revealing proving for the first time that the core-shell structure exhibits a shrinkage phenomenon from outer shell in agreement with the other studies in literatures. Our calculations predict that the Ag@ZnO core-shell structure is a ferromagnetic spin polarized state, and the magnetism mainly stems from the spin splitting of 2p electrons of 0 atoms. In addition, the total and partial DOS of Ag@ZnO indicate that the nanostructure is a half metallic nanoparticle and has the characters of the p-type semiconductor. Furthermore, the optical properties calculations show that the absorption edge of Ag@ZnO have a red shift and good photocatalysis compare to that of the bulk ZnO. These results of the Ag@ZnO core-shell structure obtain a well agreement with the experimental measurement.
