Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks
Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks
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DOI：
10.1103/physrevb.86.045416
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发表时间：
2012-07
影响因子：
3.7
通讯作者：
D. Palagin;K. Reuter
中科院分区：
文献类型：
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作者：
D. Palagin;K. Reuter
基于密度泛函理论的全局几何优化方法，考察了氢化硅富勒烯的面内掺杂作为获得高磁矩硅纳米结构的途径的可能性。与以前的建议相反，我们的无偏抽样发现最小的Si${16}$H${16}$面体内笼子通常太小，不能包裹$3D$金属掺杂原子。然而，对于下一个更大的富勒烯笼状结构，我们将完全对称的$M$@Si${}_{20}$H${}_{20}$($M=\Text{Co}$，Ti，V和Cr)笼形结构确定为基态。这些结构保留了掺杂原子的高自旋矩，从而突出了这种硅纳米形式用于具有独特磁性的新型团簇材料的潜力。
Density-functional theory based global geometry optimization is used to scrutinize the possibility of endohedral doping of hydrogenated Si fullerenes as a route to Si nanostructures with high magnetic moments. In contrast to previous suggestions, our unbiased sampling finds the smallest Si${}_{16}$H${}_{16}$ endohedral cage generally too small to encapsulate $3d$ metal dopant atoms. For the next larger fullerene-like cage, however, we identify perfectly symmetric $M$@Si${}_{20}$H${}_{20}$ ($M=\text{Co}$, Ti, V, and Cr) cage structures as ground states. These structures conserve the high spin moment of the dopant atom and therewith underscore the potential of this Si nanoform for novel cluster-based materials with unique magnetic properties.