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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Published in | Scientific reports Vol. 7; no. 1; p. 16485 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
England
28.11.2017
|
Online Access | Get full text |
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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)
. |
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ISSN: | 2045-2322 |