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

ABSTRACT: 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 Fe₁₃@(ZnO)₄₂, Co₁₅@(ZnO)₄₂ and Ni₁₅@(ZnO)₄₂ are the most stable structures. Moreover, it is

SUBMITTER: Hu Y 

PROVIDER: S-EPMC5705660 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature