Abstract
Quantum-chemical calculations reveal that metallic carbide endohedral fullerene Y(2)C(2)@C(84) possesses a novel fullerene cage, C(1)(51383)-C(84), with one pair of pentagon adjacencies. One of the encapsulated yttrium atoms is located on the adjacent pentagons, while the other stays on a hexagonal ring in the fullerene cage. As one of numerous metallic carbide endohedral fullerenes, Y(2)C(2)@C(1)(51383)-C(84) is the first example that violates the well-known isolated pentagon rule (IPR). More interestingly, compared with the fact that Sc(2)C(2)@C(84) has a conventional IPR-satisfying cage, D(2d)(51591)-C(84), Y(2)C(2)@C(84) utilizes the novel fullerene cage C(1)(51383)-C(84) with one pair of pentagon adjacencies.
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