Theoretical prediction of the structures and properties of metal sulfide fullerene Sc2S@C80
β Scribed by Gan, Li-Hua; Lei, Dan; Zhao, Chong; Guo, Xiao
- Book ID
- 122112182
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 616 KB
- Volume
- 604
- Category
- Article
- ISSN
- 0009-2614
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## Abstract The 3465 classical isomers of __C__~64~ fullerene have been investigated by quantum chemical methods PM3, and the most stable isomers have been refined with HCTH/3β21G//SVWN/STOβ3G, B3LYP/6β31G(d)//HCTH/3β21G, and B3LYP/6β311G(d)//B3LYP/6β31G(d) level. C~64~(__D~2~__:0003) with the lowe