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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 n @(ZnO) 42  is far from sufficient. In this work, the electronic, magnetic and optical properties of TM n @(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 Fe 13 @(ZnO) 42 , Co 15 @(ZnO) 42  and Ni 15 @(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 TM n @ZnO 42  hetero-nanostructure mainly stems from effective hybridization between core TM-3d orbitals and shell O-2p orbitals, and a magnetic moment inversion for Fe 15 @(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 .

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