Hu Yaowen, Ji Chuting, Wang Xiaoxu, Huo Jinrong, Liu Qing, Song Yipu
Department of Physics, Tsinghua University, Beijing, 100084, China.
Department of Physics, University of Science and Technology Beijing, Beijing, 100083, China.
Sci Rep. 2017 Nov 28;7(1):16485. doi: 10.1038/s41598-017-16532-w.
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).
磁性过渡金属（TM）@氧化物纳米颗粒因其广泛的应用而备受关注，从磁共振成像中的医学传感器到光催化。尽管已经报道了一些关于TM@氧化物小团簇的研究，但对TM@（ZnO）的物理电子性质的了解还远远不够。在这项工作中，使用密度泛函理论（DFT）研究了TM@（ZnO）（TM = Fe、Co和Ni）异质纳米结构的电子、磁性和光学性质。已发现核壳纳米结构Fe@（ZnO）、Co@（ZnO）和Ni@（ZnO）是最稳定的结构。此外，还预测了TM@ZnO异质纳米结构中Fe、Co和Ni的磁矩和磁性变化主要源于核心TM-3d轨道与壳层O-2p轨道之间的有效杂化，并研究了Fe@（ZnO）的磁矩反转。最后，通过计算研究的光学性质表明，与（ZnO）情况相比，吸收光谱中存在红移现象。
