The geometry of large fullerene cages: C72 to C102

Abstract

Combining an efficient simulated annealing scheme for generating closed, hollow, spheroidal cage structures with a tight‐binding molecular‐dynamics method for energy optimization, the ground‐state structure of every even‐numbered carbon fullerene from C₇₂ to C₁₀₂ is determined. As a general trend, most ground‐state structures of the large fullerenes have relatively low symmetries. In many cases, several isomers of a fullerene are found to have competitively low energies, which suggests that a mixture of these isomers can be observed in experimental prepared samples.