Formalized Drawing of Fullerene Nets. 1. Algorithm and Exhaustive Generation of Isomeric Structures
Formalized Drawing of Fullerene Nets. 1. Algorithm and Exhaustive Generation of Isomeric Structures
复制标题
富勒烯网的形式化绘图。
DOI：
10.1246/bcsj.68.2073
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发表时间：
1995
影响因子：
4
通讯作者：
E. Ōsawa
中科院分区：
文献类型：
--
作者：
M. Yoshida;E. Ōsawa
提出了在平面晶格上展开富勒烯结构的一种简单形式。我们建议使用包含12个五坐标顶点的三角面体作为富勒烯的几何前体，并根据丢勒的风格将它们展开成平面晶格。这种古老的风格有几个独特的特点，可以先验地绘制折叠成富勒烯的图表。结合已知的从连通性生成近似原子坐标的算法，可以很容易地从网图中读取，本方法提供了一种穷举生成异构富勒烯结构的替代方法。
A simple formalism for unfolding the fullerene structure onto a planar lattice is proposed. We recommend using deltahedra containing twelve penta-coordinated vertices as the geometrical precursors of fullerenes, and unfolding them onto a planar lattice according to Durer’s style. This old style has several unique features that allow a priori drawing of diagrams that fold to fullerenes. Combined with the known algorithm for generating approximate atomic coordinates from the connectivity, which can be readily read off from the net diagram, the present method provides an alternative way of exhaustive generation of isomeric fullerene structures.