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

TL;DR

This study investigates the electronic, magnetic, and optical properties of TMn@(ZnO)42 hetero-nanostructures with TM = Fe, Co, Ni using DFT, revealing stability, magnetic behavior, and optical shifts relevant for nanomaterial applications.

Contribution

It provides a detailed computational analysis of TMn@(ZnO)42 nanostructures, highlighting stability, magnetic interactions, and optical properties, which were previously not well understood.

Findings

Fe13@(ZnO)42, Co15@(ZnO)42, Ni15@(ZnO)42 are most stable structures.

Magnetic moments are influenced by hybridization between TM-3d and O-2p orbitals.

Optical absorption shows a red shift compared to (ZnO)48.

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 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.