Structure and Stability of Tube and Cage (SiH)60

Autor:	Yan-Ni Lai, Jianfeng Jia, Haijun Jiao, Hai-Shun Wu
Rok vydání:	2009
Předmět:	Crystallography General Energy Fullerene Stereochemistry Chemistry Physical and Theoretical Chemistry Cage Surfaces Coatings and Films Electronic Optical and Magnetic Materials
Zdroj:	The Journal of Physical Chemistry C. 113:6887-6890
ISSN:	1932-7455 1932-7447
DOI:	10.1021/jp901158p
Popis:	Among all 1812 all-exo (SiH) 60 fullerene isomers, the most stable isomer has a tubelike configuration (D 5d ) with twelve five-membered rings fused and located at the ends of the tube. The most stable cage isomer can admit ten to twelve endo Si-H bonds (H 10 @Si 60 H 50 and H 12 @Si 60 H 48 ), and they also represent the most stable (SiH) 60 isomers. It is found that (SiH) 60 isomers have much lower angle and torsion strains than (CH) 60 isomers.
Databáze:	OpenAIRE
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