The structural, magnetic and optical properties of TMn@(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 inarXiv.org
Main Authors Hu, Yaowen, Ji, Chuting, Wang, Xiaoxu, Huo, Jinrong, Liu, Qing, Song, Yipu
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 25.09.2017
Subjects
Absorption spectra
Catalysis
Cobalt
Core-shell structure
Density functional theory
Doppler effect
Iron
Magnetic moments
Magnetic properties
Magnetic resonance imaging
Magnetic transitions
Magnetism
Nanoparticles
Nanostructure
Nickel
Optical properties
Orbitals
Red shift
Transition metals
Zinc oxide
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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 TMn@(ZnO)42 is far from sufficient. In this work, the electronic, magnetic and optical properties of TMn@(ZnO)42 (TM = Fe, Co and Ni) hetero-nanostructure are investigated using the density functional theory (DFT). It has been found that the core-shell nanostructure Fe13@(ZnO)42, Co15@(ZnO)42 and Ni15@(ZnO)42 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 TMn@ZnO42 hetero-nanostructure mainly stems from effective hybridization between core TM-3d orbitals and shell O-2p orbitals, and a magnetic moment inversion for Fe15@(ZnO)42 is investigated. Finally, optical properties studied by calculations show a red shift phenomenon in the absorption spectrum compared with the case of (ZnO)48.
ISSN:2331-8422