Smallest magic caged clusters of Si, Ge, Sn, and Pb by encapsulation of transition metal atom
Smallest magic caged clusters of Si, Ge, Sn, and Pb by encapsulation of transition metal atom
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DOI：
10.1021/nl0498076
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发表时间：
2004-04-01
期刊：
影响因子：
10.8
通讯作者：
Kawazoe, Y
中科院分区：
文献类型：
--
作者：
Kumar, V;Singh, AK;Kawazoe, Y
已知X = Si、Ge、Sn和Pb的十个原子团簇是魔团，这表明向这样的团簇添加原子通常是不利的。然而，在这里，我们报告使用从头计算超软赝势方法，这些集群可以通过掺杂的Ni或Pt原子进一步稳定，导致一些最小的金属封装这些元素的集群。对于Si和Ge，Ni的掺杂是最佳的，而对于Sr和Pb，Pt是最佳的。我们的结果与最近观测到的这些元素的X_（10）Co团簇的强丰度和神奇性质相一致。这些发现可能会导致开发新的基于团簇的纳米材料用于光电和其他纳米级应用。
Ten atom clusters of X = Si, Ge, Sn, and Pb are known to be magic, suggesting that addition of an atom to such clusters is generally unfavorable. However, here we report using an ab initio ultrasoft pseudopotential method that these clusters can be further stabilized by doping of a Ni or Pt atom, leading to some of the smallest metal encapsulated clusters of these elements. For Si and Ge, doping of Ni is optimal while for Sri and Pb, Pt is the best. Our results agree with the recent observations of strong abundances and magic nature of X10Co- clusters of these elements. These findings could lead to the development of novel cluster-based nanomaterials for optoelectronic and other nanoscale applications.