The stability, frontier orbitals, bond character, and static linear polarizability of the fluorinated fullerene H20@C80F60

This paper uses the density functional theory under generalised gradient approximation to analyse the stability, frontier orbitals, bond character, and static linear polarizability of H20@C80F60, which has not been isolated, as well as those of the synthesised H20@C80H60. The H20@C80F60 should be co...

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Bibliographic Details
Published in:Chinese physics B 2010 (3), p.298-301
Main Author: 唐春梅 曹青松 朱卫华 邓开明
Format: Article
Language:English
Subjects:
富勒烯
线性极化
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Summary:This paper uses the density functional theory under generalised gradient approximation to analyse the stability, frontier orbitals, bond character, and static linear polarizability of H20@C80F60, which has not been isolated, as well as those of the synthesised H20@C80H60. The H20@C80F60 should be considerably stable by analysing its energy and aromaticity. The inside H and outside X will play different role in the chemical reaction involving H20@C80X60 （X = H and F）. The covalence of C H bond is in the order that the inside C H bond of H20@C80F60〉 the inside C H bond of H20@C80H60〉 the outside C-H bond of H20@C80H60, whereas the C-F bond of H20@C80F60 have both the covalent and ionic characters. The static linear polarizabilities of Cso and H20@C80X60 （X =H and F） are all isotropic.
ISSN:1674-1056
2058-3834