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The spin-dependent transport of transition metal encapsulated B-40 fullerene

机译：过渡金属的旋转依赖性运输包封的B-40富勒烯

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摘要

The all-boron fullerene, B-40, has been successfully experimentally synthesized [Zhai et al., Nat. Chem., 6, 727 (2014)]. Compared with C-60, the smaller cage-like structure is more suitable to dope with metal atoms. Based on density functional theory and nonequilibrium Green's function method, we investigate the spin-dependent transport of transition metal atom-encapsulated B-40 fullerene, i.e., X@B-40 (X = Fe, Mn, Ni, and Co), which are contacted with Au electrodes. The transmission spectra of Fe-and Mn-doped systems are spin-polarized, and those of Ni-doped ones are spin-unpolarized. Interestingly, in Co-doped systems, the transmission is highly spin-polarized for the hexagonal doping case, but spin-unpolarized for the heptagonal doping case. Further investigation shows that the screening effect of the electrodes on the magnetism of Co is the underlying physical mechanism, which is found to be robust to the electrode material. We believe that these findings are very useful for developing spintronic devices.
机译：全硼富勒烯，B-40，已被成功地用实验合成[Zhai等人，Nat。化学杂志，6，727（2014）]。用C-60相比，较小的笼状结构更适合于与金属原子掺杂。基于密度泛函理论和非平衡格林函数方法，我们研究了过渡金属原子包封的B-40富勒烯，即，X @ B-40（X =铁，锰，Ni和Co），的与自旋相关的传输，其用Au电极接触。铁和Mn掺杂系统的透射光谱是自旋极化，并且这些镍掺杂的那些的是自旋偏振的。有趣的是，在共掺杂系统中，传输是高度自旋极化为六边形的掺杂情况，但是旋非偏振为上述七边形的掺杂情况。进一步的调查表明，在Co的磁性电极的屏蔽效应是底层的物理机制，这被发现是健壮的电极材料。我们认为，这些发现为开发自旋电子器件是非常有用的。

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  • 来源
    《RSC Advances》 |2016年第46期|共7页
  • 作者

    Wang Wei; Guo Yan-Dong; Yan Xiao-Hong;

  • 作者单位

    Nanjing Univ Posts &

    Telecommun Coll Elect Sci &

    Engn Nanjing 210046 Jiangsu Peoples R China;

    Nanjing Univ Posts &

    Telecommun Coll Elect Sci &

    Engn Nanjing 210046 Jiangsu Peoples R China;

    Nanjing Univ Posts &

    Telecommun Coll Elect Sci &

    Engn Nanjing 210046 Jiangsu Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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