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中国物理学会期刊

嵌入La和Gd原子的Si24笼团簇的稳定性

CSTR: 32037.14.aps.57.6259

Stabilizing the silicon fullerene Si24 by La and Gd encapsulation

CSTR: 32037.14.aps.57.6259
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  • 用梯度修正自旋极化密度泛函(DFT)电子结构计算,研究了具有Th和D2d对称性包裹La和Gd原子的Si24富勒烯的稳定性.结果表明Gd@Si24具有很高的磁性而La@Si24的磁性完全猝灭.这些结果有可能导致Si基富勒烯团簇新的结构类型.

     

    Using gradient-corrected spinpolarized density-functional theory (DFT) for electronic structure calculations,we study the fullerene of silicon Si24 with Th and D2d symmetries in the neutral state stabilized by lanthanum and gadolinium encapsulation. The electronic and magnetic properties of La@Si24 and Gd@Si24 are calculated using spin unrestricted DFT. The higher spin magnetic moment is achieved for Gd@Si24 and the magnetic moment of La@Si24 is completely quenched. These results could possibly lead to new phases and derivatives of silicon.

     

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