Chen Zhaohua, Xie Zun
Shijiazhuang Institute of Technology, Shijiazhuang, 050228, China.
College of Physics Science and Information Engineering and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang, 050024, China.
J Mol Model. 2019 Jul 17;25(8):226. doi: 10.1007/s00894-019-4122-4.
Two kinds of dimers consisting of two endohedral Eu@Si cages, Eu@Si and Eu@Si, 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 Eu@Si and Eu@Si keeps spin magnetic moment of about 6.9 μ, respectively. Analysis of electronic structures shows that sp-like hybridizations induced by the central Eu atoms arise in Si-Si bonds, which remarkably improve the stabilities of both Si and Si 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 μ. 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.
利用密度泛函理论预测了由两个内包铕的硅笼（Eu@Si和Eu@Si）组成的两种二聚体。在DFT-GGA水平上研究了它们的结构稳定性、电子结构和磁性。结果表明，Eu@Si和Eu@Si中每个中心铕原子的自旋磁矩分别约为6.9 μ。电子结构分析表明，中心铕原子诱导的sp类杂化出现在Si-Si键中，这显著提高了Si和Si团簇的稳定性。此外，还得到了两种封装有铕原子的组装硅纳米管（Eu@SiNT-1和Eu@SiNT-2）；发现它们都具有金属导电特性，总磁矩为14 μ。所有这些结构对于未来的自旋电子器件和高密度磁存储材料可能都很有吸引力。图形摘要 团簇组装的Eu@SiNTs的电子和磁性。
