On the Limitation of Net Algorithm for Enumerating Isomeric Structures of Giant Fullerenes

Abstract

Application of our net algorithm to the generation of all possible IPR isomers for giant fullerenes C_n, n=102 to 120, missed nine out of 39,621 possible structures. Analysis revealed that the omission of too small and too large cap triangles was the reason. Within the range of fullerenes studied, the missed structures are of high-energy and do not affect the distribution of significantly low-energy isomers.

Notes

We proposed in ref. 4 that fullerenes larger than C₁₀₀ should be regarded as giant fullerenes.

For technical detail, see ref. 1.

We have not been able to create an algorithm which allows us to produce a net diagram from a set of refined atomic coordinates of fullerene.

Based on the unit length of Goldberg's triangular lattice. See ref. 1.