Structural and Electronic Characteristics of Endohedral Metallofullerenes: Y2C2@C82 and Y2@C84 Isomers

Research paper by A. N. Enyashin, A. L. Ivanovskii

Indexed on: 01 Sep '04Published on: 01 Sep '04Published in: Theoretical and Experimental Chemistry


A quantum-chemical study was made of the structure and electronic characteristics of the novel endohedral metallofullerene Y2C2@C82 in comparison with the Y2@C84 isomer. The interactions between the encapsulated Y2C2 cluster and the C82 fullerene cage are ionic in nature. The electronic spectrum of Y2C2@C82 differs greatly from the "parent" C82 fullerene and has a metal-like form. The results are compared with existing experimental data.