I am trying to biuld a fullerene based on 100 carbon atoms. But I can not apply any force field on the molecule in order to make it a symmetrical sphere. I have done this previously with for example 20- and 60-fullerenes without any problems. Does anyone have some suggestions on how to perform this? I can send the file if someone is interested.
I don’t believe the low energy isomers for C100 are spherical / highly symmetric.
This is the first reference I could find quickly, but force field and semiempirical AM1 energies suggest the lowest energy isomer is C2 symmetric and more “obloid” than sphere.
Yoshida, M. et. al. “Prediction of favorable isomeric structures for the C100
to C120 giant fullerenes.”
Tank you for valuable comment and important reference!