Stabilization of Si60 cage structure -: art. no. 135503

被引：95
|
作者：
Sun, Q [1 ]
Wang, Q
Jena, P
Rao, BK
Kawazoe, Y
机构：
[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA
[2] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 98077, Japan
来源：
PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 13期
关键词：
D O I：
10.1103/PhysRevLett.90.135503
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
A comprehensive search for the stable geometries of bare Si-60 and Si-60 supported on a C-60 fullerene was carried out using first principles calculations based on density functional theory. In contrast to previous theoretical studies and in agreement with recent experiments, we show that Si-60 and C-60@Si-60 clusters are unstable in the fullerenelike cage structure. However, Si-60 cage can be stabilized by including within it, as endohedral units, small magic clusters such as Al12X (X = Si, Ge, Sn, Pb) and Ba@Si-20.
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页数：4
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