Growth Mechanism of Small Endohedral Metallofullerenes

Endohedral fullerenes

In two recent combined experimental and computational studies, the optimal cage for each endohedral metallofullerene within the families Ti@C2n and Ca@C2n has been identified and key aspects of the intriguing growth mechanisms of fullerenes were unravelled. All optimal isomers from C26 to C50 are linked by a simple C2 insertion, with the exception of a few carbon cages that require an additional C2 rearrangement. The large formation abundance observed in mass spectra for Ti@C28 and Ti@C44 on one hand, and Ca@C50 and Ca@C60 on the other, can be explained by the special electronic properties of these cages and their higher relative stabilities with respect to C2 reactivity. Extrusion of C atoms from an already closed fullerene is much more energetically demanding than forming the fullerene by a bottom-up mechanism.

growth of endohedral metallofullerenes

Correlation between observed abundances and computed reaction energies for the next C2 insertion step for Ti@C2n (left) and Ca@C2n (right).

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