Buckminsterfullerene (C60) is the smallest fullerene molecule in which no two pentagons share an edge. The structure of C60 resembles a soccer ball with a carbon atom at the vertices of each polygon and a bond along each polygon edge.
Simulation of CH4 molecule inside flexible C60 at 300 K. The diameter of a C60 molecule is about 1 nanometer (nm).
The forces on the atoms are calculated using the Brenner potential that models the covalent bonding within both the CH4 molecules and the C60.
