Ruling the cage: The bonding in trimetallic nitride template (TNT) endohedral metallofullerenes is widely described by the ionic model Sc3N6+@Ck6−. The ability of the fullerene cage to accept six electrons determines its capacity to encapsulate the TNT unit (see picture). Only free fullerene isomers with a large (LUMO+3)–(LUMO+4) gap can capture and stabilize these four-atom units.
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Campanera et al. (2005) studied this question.
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