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First-principles prediction of stable SiC cage structures and their synthesis pathways

Pochet, Pascal and Genovese, Luigi and Caliste, Damien and Rousseau, Ian and Goedecker, Stefan and Deutsch, Thierry. (2010) First-principles prediction of stable SiC cage structures and their synthesis pathways. Physical Review B, Vol. 82, H. 3 , 035431.

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Official URL: http://edoc.unibas.ch/dok/A5841303

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Abstract

In this paper we use density functional theory calculations to investigate the structure and the stability of different SiC cagelike clusters. In addition to the fullerene family and the mixed four and six membered ring family, we introduce a family based on reconstructed nanotube slices. We propose an alternative synthesis pathway starting from SiC nanotubes.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Bibsysno:Link to catalogue
Publisher:American Institute of Physics
ISSN:0163-1829
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:14 Sep 2012 07:18
Deposited On:14 Sep 2012 06:47

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