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Grafting Multiwalled Carbon Nanotubes with Polystyrene to Enable Self-Assembly and Anisotropic Patchiness
Published on: April 1, 2018
First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation
1Shijiazhuang Institute of Technology, Shijiazhuang, 050228, China. chenzhaohua66@126.com.
Abstract:
Two kinds of dimers consisting of two endohedral Eu@Si16 cages, Eu2@Si32 and Eu2@Si28, have been predicted by using density functional theory. The structural stabilities, electronic structures, and magnetic properties have been examined at the DFT-GGA level. The results show that each of the central Eu atoms in Eu2@Si32 and Eu2@Si28 keeps spin magnetic moment of about 6.9 μB, respectively. Analysis of electronic structures shows that sp2-like hybridizations induced by the central Eu atoms arise in Si-Si bonds, which remarkably improve the stabilities of both Si32 and Si28 clusters. Furthermore, two types of assembled Si nanotubes (Eu@SiNT-1 and Eu@SiNT-2) with Eu atoms encapsulated are gained; it is found that both of them are of metallic conductive character and have total magnetic moment of 14 μB. All these structures may be rather tempting for the future spintronic devices and high-density magnetic storage materials. Graphical abstract The electronic and magnetic properties of cluster-assembled Eu@SiNTs.
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