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
收藏
页码：1241 / 1247
页数：7
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