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 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).