American Chemical Society
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Is the Isolated Pentagon Rule Always Satisfied for Metallic Carbide Endohedral Fullerenes?

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journal contribution
posted on 2012-11-05, 00:00 authored by Tao Yang, Xiang Zhao, Sheng-Tao Li, Shigeru Nagase
Quantum-chemical calculations reveal that metallic carbide endohedral fullerene Y2C2@C84 possesses a novel fullerene cage, C1(51383)-C84, 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, Y2C2@C1(51383)-C84 is the first example that violates the well-known isolated pentagon rule (IPR). More interestingly, compared with the fact that Sc2C2@C84 has a conventional IPR-satisfying cage, D2d(51591)-C84, Y2C2@C84 utilizes the novel fullerene cage C1(51383)-C84 with one pair of pentagon adjacencies.