Theoretical studies of structures and stabilities of endohedral fullerenes X0/n+@C32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1-3)

被引：21

作者：

Sun, Lili ^{[1
]}

Chang, Yingfei ^{[1
]}

Hong, Bo ^{[1
]}

Wang, Rongshun ^{[1
]}

机构：

[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Jilin, Peoples R China

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2007年 / 107卷 / 05期

关键词：

C-32; endohedral fullerenes; structure; stability;

D O I：

10.1002/qua.21248

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on the D3C32 fullerene, the equilibrium geometries, electron-c structures, and binding energies of the endohedral fullerenes X0/n+@C-32 (X = H, Li, Na, K, Be, Mg, Ca, B, Al, C, Si, N, P, n = 1-3) have been calculated using the DFT/B3LYP/6-31G(d) method. The results show that the C,, cages are slightly enlarged due to encapsulation, and the sizes of non-neutral molecules are smaller than the corresponding neutral ones. Cages containing Li, Na, and Ca and most of the cations, except Na+ and K+, are energetically favorable. (c) 2006 Wiley Periodicals, Inc.

引用

页码：1241 / 1247

页数：7

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