Stabilization of Giant Fullerenes C<sub>2</sub>(41)‑C<sub>90</sub>, D<sub>3</sub>(85)‑C<sub>92</sub>, C<sub>1</sub>(132)‑C<sub>94</sub>, C<sub>2</sub>(157)‑C<sub>96</sub>, and C<sub>1</sub>(175)‑C<sub>98</sub> by Encapsulation of a Large La<sub>2</sub>C<sub>2</sub> Cluster: The Importance of Cluster–Cage Matching
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Successful isolation and unambiguous crystallographic assignment of a series of higher carbide cluster metallofullerenes present new insights into the molecular structures and cluster-cage interactions of endohedral metallofullerenes. These new species are identified as La2C2@C2(41)-C90, La2C2@D3(85)-C92, La2C2@C1(132)-C94, La2C2@C2(157)-C96, and La2C2@C1(175)-C98. This is the first report for these new cage structures except for D3(85)-C92. Our experimental and theoretical results demonstrate that La2C92–106 are more inclined to exist stably in the carbide form La2C2@C90–104 rather than as the dimetallofullerenes La2@C92–106, which are rationalized by considering a synergistic effect of inserting a C2 unit into the cage, which ensures strong metal–cage interactions by partially neutralizing the charges from the metal ions and by fulfilling the coordination requirement of the La3+ ions as much as possible.
