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A computational study on the structures and stability of fullerene derivatives C58X18

✍ Scribed by He-Li Zhao; Fusheng Pan; Zuo-Hua Liu; Chang-Yuan Tao; Li-Hua Gan

Publisher: Elsevier
Year: 2011
Tongue: English
Weight: 574 KB
Volume: 963
Category: Article
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2010.10.007

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✦ Synopsis

The structures and stability of fullerene derivatives were obtained from the results of density functional theory calculations that were performed on 6 non-classical and 306 classical isomers of C 58 X 18 (X = H, F, Cl). The calculated results demonstrated that the most energetically stable isomers of C 58 H 18 and C 58 F 18 are heptagon-containing non-classical structures. However, for the X = Cl series of isomers, the classical C 58 Cl 18 -1156 isomer is predicted to be over 34 kcal mol À1 energetically stable than the non-classical structures. Structural analysis demonstrates that the size of added atoms plays an important role in determining the structures and stability of C 58 X 18 (X = H, F, Cl).

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