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| 嵌入La和Gd原子的Si24笼团簇的稳定性 | |
| 引用本文： | 王晓秋,王保林. 嵌入La和Gd原子的Si24笼团簇的稳定性[J]. 物理学报, 2008, 57(10): 6259-6264 |
| 作者姓名： | 王晓秋 王保林 |
| 作者单位： | (1)淮阴师范学院物理系，淮安 223001; (2)淮阴师范学院物理系，淮安 223001；淮阴工学院物理系，淮安 223003 |
| 基金项目： | 全国优秀博士学位论文作者基金(批准号：200421)和江苏省333高层次人才培养工程基金(批准号：200760)资助的课题. |
| 摘 要： | 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.关键词：24和Gd@Si24包裹团簇')" href="#">La@Si24和Gd@Si24包裹团簇自旋极化密度泛函稳定性电磁性质 |
| 关 键 词： | La@Si24和Gd@Si24包裹团簇 自旋极化密度泛函 稳定性 电磁性质 |
| 收稿时间： | 2007-12-28 |
Stabilizing the silicon fullerene Si24 by La and Gd encapsulation |
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| Wang Xiao-Qiu and Wang Bao-Lin. Stabilizing the silicon fullerene Si24 by La and Gd encapsulation[J]. Acta Physica Sinica, 2008, 57(10): 6259-6264 | |
| Authors: | Wang Xiao-Qiu and Wang Bao-Lin |
| Abstract: | 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. |
| Keywords: | La@Si24 and Gd@Si24 clusters spinpolarized density functional theory stability of clusters electronic and magnetic properties |
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