Ease of formation of nested fullerenes

Molecular mechanics calculations using CVFF force field for isolated fuller enes C-60, C-240, C-540, C-960 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 isom ers of C-70, C-76 and C-80 satisfying isolated pentagon rule indicate that the complex formation with these guests is less efficient than that with th e C-60 Molecular dynamics simulations for C-60, C-240, C-540, C-960 and for the quaternary complex C-60@C-240@C-540@C-960 support the cooperativity of the process of nested fullerene formation. (C) 2000 Elsevier Science B.V. All rights reserved.