Stabilizing the silicon fullerene Si20 by thorium encapsulation
Stabilizing the silicon fullerene Si20 by thorium encapsulation
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DOI：
10.1103/physrevb.71.115429
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发表时间：
2005-03
影响因子：
3.7
通讯作者：
A. Singh;Vijay Kumar;Y. Kawazoe
中科院分区：
文献类型：
--
作者：
A. Singh;Vijay Kumar;Y. Kawazoe
We show using ab initio electronic structure calculations that the dodecahedral fullerene of silicon ${\mathrm{Si}}_{20}$ is stabilized by thorium encapsulation. Thorium is found to be the only element in the Periodic Table that stabilizes this fullerene with icosahedral symmetry in the neutral state. The preference for $s{p}^{3}$ bonding in silicon makes it an optimal cage with all pentagonal faces in contrast to carbon for which ${\mathrm{C}}_{20}$ is difficult to stabilize. Similar to ${\mathrm{C}}_{60}$, this is the highest symmetry cluster of silicon and should be abundant. It could lead to the possibilities of novel new phases and derivatives of silicon.
We show using ab initio electronic structure calculations that the dodecahedral fullerene of silicon ${\mathrm{Si}}_{20}$ is stabilized by thorium encapsulation. Thorium is found to be the only element in the Periodic Table that stabilizes this fullerene with icosahedral symmetry in the neutral state. The preference for $s{p}^{3}$ bonding in silicon makes it an optimal cage with all pentagonal faces in contrast to carbon for which ${\mathrm{C}}_{20}$ is difficult to stabilize. Similar to ${\mathrm{C}}_{60}$, this is the highest symmetry cluster of silicon and should be abundant. It could lead to the possibilities of novel new phases and derivatives of silicon.