Ab initio study of novel crystals based on fullerene C60 and carbynes

The density-functional theory is used to predict the existence of new carbon structures consisting of C60 fullerenes connected by linear carbon chains with different numbers of atoms. The stability and the electronic structure of 1D, 2D, and 3D forms of these structures are studied. It is shown that...

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Bibliographic Details
Published in:Fizika tverdogo tela 2004-12, Vol.46 (12), p.2317-2322
Main Authors: Lisenkov, S. V., Chernozatonskii, L. A., Stankevich, I. V.
Format: Article
Language:English
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Summary:The density-functional theory is used to predict the existence of new carbon structures consisting of C60 fullerenes connected by linear carbon chains with different numbers of atoms. The stability and the electronic structure of 1D, 2D, and 3D forms of these structures are studied. It is shown that there are two basic forms of such compounds depending on the parity of the number of atoms in the interfullerene chain. The polyhedral fragments of the structures considered are shown to consist only of sp2 carbon atoms. All crystals are semiconductors with the band gap lying in the interval 1.17 to 1.36 eV.
ISSN:1063-7834
0367-3294
1090-6460
DOI:10.1134/1.1841400