Ag@ZnO core-shell nanoparticles study by first principle: The structural, magnetic and optical properties

详细信息    查看全文

• 作者：Hai-Xia Cheng^a ; Xiao-Xu Wang^a ; ^b ; Yao-Wen Hu^c ; Hong-Quan Song^a ; Jin-Rong Huo^a ; Lu Li^a ; Ping Qian^a ; ^{ustbqianp@163.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Nanostructure ; Magnetic properties ; Electronic structure ; Ab-initio calculations
• 刊名：Journal of Solid State Chemistry
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：244
• 期：Complete
• 页码：181-186
• 全文大小：683 K

文摘

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 O 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.