For the first twenty years after the discovery of fullerenes, a “bottom-up” mechanism of assembly, where fullerenes form by successive addition of C2 units, was generally accepted. Recent experimental and theoretical discoveries have led to questioning of this premise and the postulation of a “top-down” mechanism where fullerenes are thought to form from the folding up of graphene sheets and successive losses of C2 units. Herein we compare the predictions of these two mechanisms by investigating the thermodynamic stabilities of several empty cage fullerenes including C60, C70, and C76, the hexanions of the Trimetallic Nitride Templated fullerene isomers of C80, C82, C84, C86, and C88, and the carbide containing hexanions, of C80, C82, C84, C92, and C100.

Top-down vs. bottom-up formation mechanism for fullerenes and endohedral metallofullerenes

251st National Meeting (2016)

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