Structures, stabilities, electronic, and
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Yan-Hong Cui; Wei Quan Tian; Ji-Kang Feng; De-Li Chen
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Article
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2008
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John Wiley and Sons
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English
β 397 KB
## 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