Ease of formation of nested fullerenes

Molecular mechanics calculations using CVFF force field for isolated fullerenes C60, C240, C540, C960 and the nested ones they form indicate that the process of buckyonion formation is cooperative and driven by nonbonded interactions. The calculations for the nested fullerenes involving all isomers of C70, C76 and C80 satisfying isolated pentagon rule indicate that the complex formation with these guests is less efficient than that with the C60. Molecular dynamics simulations for C60, C240, C540, C960 and for the quaternary complex C60@C240@C540@C960 support the cooperativity of the process of nested fullerenes formation.