Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes

被引:38
|
作者
Dunlap, BI [1 ]
Zope, RR
机构
[1] USN, Res Lab, Theoret Chem Sect, Code 6189, Washington, DC 20375 USA
[2] George Washington Univ, Dept Chem, Washington, DC 20052 USA
关键词
D O I
10.1016/j.cplett.2006.02.100
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
Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. The geometries of the most stable C-240, C-540, C-960, C-1500, and C-2160 icosahedral fullerenes are optimized using analytic density-functional theory, which is parameterized to give the experimental geometry of C-60. The calculations are all electron. the orbital basis set includes d functions and the exchange-correlation-potential basis set includes f functions. The largest calculation on C-2160 employed about 39000 basis functions. (c) 2006 Elsevier B.V.. All rights reserved.
引用
收藏
页码:451 / 454
页数:4
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