富勒烯同分异构体C40 ~ C48的分类

A. Melker, A. N. Matvienko, M. Krupina
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引用次数: 0

摘要

我们设计了中富勒烯同分异构体的可能结构,即C40、C42、C44、C46和C48;它们形成的三种最自然的机制被使用:具有相同对称性的碳冲天炉的融合;具有相容对称性的富勒烯融合及将碳二聚体嵌入初始富勒烯。利用分子力学计算了富勒烯的能量,并给出了它们的曲线图。在大多数情况下,最小能量富勒烯是那些具有四面体对称性的富勒烯。最大能量富勒烯指的是三重t对称。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Classification of Fullerene Isomers from C40 to C48
We have designed possible structures of the isomers of midi-fullerenes, namely C40, C42, C44, C46, and C48; three the most natural mechanisms of their formation being used: fusion of carbon cupolas having the same symmetry; fusion of fullerenes having compatible symmetry and embedding carbon dimers into initial fullerenes. The energies of the fullerenes calculated through the use of molecular mechanics are presented together with their graphs. It is found that in the majority of cases the minimum-energy fullerenes are those, which have tetrahedral symmetries. The maximum-energy fullerenes refer to the three-fold T-symmetry.
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