DFT studies on endohedral fullereneC@ C60:: C centers the C60 cage

被引：12
|
作者：
Ren, XY
Liu, ZY [1 ]
Zhu, MQ
Zheng, KL
机构：
[1] Zhejiang Univ, Dept Chem, Hangzhou 310027, Peoples R China
[2] Zhejiang Educ Inst, Dept Chem, Hangzhou 310012, Peoples R China
[3] Guizhou Normal Univ, Coll Sci, Guiyang 550001, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 710卷 / 1-3期
关键词：
quantum chemistry; endoherdal fullerenes; electronic spectrum;
D O I：
10.1016/j.theochem.2004.09.010
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：
Structural and electronic properties Of C@C-60 were studied via Hartree-Fock self-consistent field (SCF) and density functional B3LYP levels of theory with the STO-3G, 6-31G(d) and 6-31G(d, p) basis sets. Both singlet and triplet were considered. The triplet structure with C on the center of the C-60 cage was proved to be global minimum on the C@C-60 molecular potential energy surface. The calculated HOMO-LUMO gaps as well as the electron affinity (EA) and the ionization potential (IP) were also presented as an indicator of the kinetic stability. (C) 2004 Elsevier B.V. All rights reserved.
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页码：175 / 178
页数：4
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