Torsion induced topological deformations in C60

Computational torsional deformation experiments were performed under the framework of density functional theory with C-60 based on the anisotropy in the molecule inducing different topological defects. The effects of torsional deformation on spheroid cage and strain energy were investigated. Different isomers possessing different strain energies during the deformation experiments were noticed. Stable as well as reactive isomers of C-60 which could withstand high pressures were identified including those induced with Stone-Wales defect.

Automated summary

Computational torsional deformation experiments were conducted within the framework of density functional theory using C-60, which exhibited anisotropy in the molecule leading to different topological defects. The study investigated the effects of torsional deformation on spheroid cage and strain energy, observing different isomers with varying strain energies during the deformation experiments. Stable and reactive isomers of C-60 capable of withstanding high pressures, including those induced with Stone-Wales defect, were identified.