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首页> 外文会议>International Symposium on Fullerenes 2000 - Vol.10 Chemistry and Physics of Fullerenes and Carbon Nanomaterials 197~th Meeting of the Electrochemical Society in Toronto, Canada, May 14-18, 2000 >Relative stabilities of isomeric and non-isomeric fullerenes: C_92; C_60 VS. C_70
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Relative stabilities of isomeric and non-isomeric fullerenes: C_92; C_60 VS. C_70

机译：异构和非异构富勒烯的相对稳定性：C_92； C_60VS。 C_70

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摘要

We have been systematically computing equilibrium compositions of isomeric fullerene mixtures. A new, interesting example of such isomeric fullerenes is represented by C_92, The complete set of 86 isolated-pentagon-rule (IPR) isomers of C_92 is described by the SAMl quantum-chemical theory at the B3LYP/6-31G~* level. Although the lowest-energy cage is not identical in both approaches, it still exhibits a D_2 symmetry in either case. As energetic itself cnnot produce reliable relative stabilities at high temperatures, entropy terms are also computed and the relative-stability problem is entriely treated in terms of the Gibbs function. The lowest-energy structure is not the most populated isomer at higher temperatures-it is replaced by a D_3 structure. Further stability interchanges are possible at very high temperatures, when C_3 and C_1 structures are also important.
机译：我们已经系统地计算了富勒烯异构体混合物的平衡组成。这种异构体富勒烯的一个新的有趣的例子是C_92。C_92的86个分离的五边形规则（IPR）异构体的完整集合由SAM1量子化学理论描述为B3LYP / 6-31G〜*。尽管最低能量笼在两种方法中都不相同，但在任何一种情况下，它仍显示出D_2对称性。由于高能本身不会在高温下产生可靠的相对稳定性，因此还计算了熵项，并根据吉布斯函数完全解决了相对稳定性问题。最低能量的结构在较高的温度下并不是人口最多的异构体，而是由D_3结构取代。当C_3和C_1结构也很重要时，在非常高的温度下还可以进行进一步的稳定性交换。

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