Predictions of novel nanostructures of silicon by metal encapsulation
Predictions of novel nanostructures of silicon by metal encapsulation
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DOI：
10.1016/j.commatsci.2004.03.012
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发表时间：
2004-08
影响因子：
3.3
通讯作者：
Vijay Kumar
中科院分区：
文献类型：
--
作者：
Vijay Kumar
最近使用从头算总能量计算的研究表明，开发具有富勒烯样、弗兰克-卡斯珀和其他多面体结构的新型金属封装笼状硅簇的令人兴奋的可能性。与具有20个或更多个原子的空笼富勒烯结构稳定的碳相反，10-16个原子的硅笼结构通过客体金属原子稳定。这些纳米团簇被预测在可见光范围内表现出发光，并且可以在生物系统、光电子学和作为标记材料中找到应用。计算了它们的拉曼光谱和红外光谱，为结构的实验鉴定提供了依据。这些簇与金属以及氧或氢原子的相互作用表明富勒烯结构是稳定的。团簇之间的相互作用也很弱，电离势很大。这些性质使它们对簇组装材料如纳米线、纳米管和其他2维和3维结构具有吸引力。氢相互作用的研究导致了空中心氢化硅富勒烯SinHn的预测与大HOMO-LUMO间隙。这些可以进一步内面或外面掺杂，以产生具有各种性质的新型硅富勒烯，从而为硅的各种应用开辟了新的途径。
Recent studies using ab initio total energy calculations have shown exciting possibilities of developing novel metal encapsulated caged clusters of silicon with fullerene-like, Frank–Kasper and other polyhedral structures. In contrast to carbon for which empty cage fullerene structures are stable with 20 or more atoms, 10–16 atom silicon cage structures are stabilized by a guest metal atom. These nanoclusters are predicted to exhibit luminescence in the visible range and could find applications in biological systems, optoelectronics, and as tagging material. The Raman and infrared spectra have been calculated and they could help in the experimental identification of the structures. Interaction of these clusters with metal as well as oxygen or hydrogen atoms show that the fullerene structure is stable. Also the interaction between clusters themselves is weak and the ionization potentials, large. These properties make them attractive for cluster assembled materials such as nanowires, nanotubes, and other 2 and 3D structures. Studies on hydrogen interaction have led to the predictions of empty center hydrogenated silicon fullerenes SinHnwith large HOMO–LUMO gaps. These could further be doped endohedrally or exohedrally to produce novel silicon fullerenes with a variety of properties opening new ways of using silicon for diverse applications.