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首页> 外文期刊>Physical review >Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks
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Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks

机译：氢化硅富勒烯的内面掺杂评估作为磁性硅构建材料的途径

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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 = 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.
机译：基于密度泛函理论的全局几何优化可用于研究氢化Si富勒烯的内面掺杂作为高磁矩Si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）内面笼形体通常太小而无法封装3d金属掺杂剂原子。但是，对于下一个更大的像富勒烯的笼，我们将完全对称的M @ Si_（20）H_（20）（M = Co，Ti，V和Cr）笼结构识别为基态。这些结构保留了掺杂原子的高自旋力矩，并由此强调了这种硅纳米晶对于具有独特磁性的新型团簇基材料的潜力。

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