The structural, magnetic and optical properties of TM n @(ZnO) 42 (TM = Fe, Co and Ni) hetero-nanostructure

The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters of TM@oxide have been reported, the understanding of the phy...

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Bibliographic Details
Published inScientific reports Vol. 7; no. 1; p. 16485
Main Authors Hu, Yaowen, Ji, Chuting, Wang, Xiaoxu, Huo, Jinrong, Liu, Qing, Song, Yipu
Format Journal Article
LanguageEnglish
Published England 28.11.2017
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Summary:The magnetic transition-metal (TM) @ oxide nanoparticles have been of great interest due to their wide range of applications, from medical sensors in magnetic resonance imaging to photo-catalysis. Although several studies on small clusters of TM@oxide have been reported, the understanding of the physical electronic properties of TM @(ZnO) is far from sufficient. In this work, the electronic, magnetic and optical properties of TM @(ZnO) (TM = Fe, Co and Ni) hetero-nanostructure are investigated using the density functional theory (DFT). It has been found that the core-shell nanostructure Fe @(ZnO) , Co @(ZnO) and Ni @(ZnO) are the most stable structures. Moreover, it is also predicted that the variation of the magnetic moment and magnetism of Fe, Co and Ni in TM @ZnO hetero-nanostructure mainly stems from effective hybridization between core TM-3d orbitals and shell O-2p orbitals, and a magnetic moment inversion for Fe @(ZnO) is investigated. Finally, optical properties studied by calculations show a red shift phenomenon in the absorption spectrum compared with the case of (ZnO) .
ISSN:2045-2322