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- Title
Structural and Electronic Characteristics of Endohedral Metallofullerenes: Y<sub>2</sub>C<sub>2</sub>@C<sub>82</sub> and Y<sub>2</sub>@C<sub>84</sub> Isomers.
- Authors
Enyashin, A. N.; Ivanovskii, A. L.
- Abstract
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.
- Subjects
FULLERENES; NANOTUBES; NUCLEAR isomers; ELECTRONIC structure; CHEMISTRY
- Publication
Theoretical & Experimental Chemistry, 2004, Vol 40, Issue 5, p273
- ISSN
0040-5760
- Publication type
Article
- DOI
10.1023/B:THEC.0000049071.78404.f9