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.

引用

页数：4

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