The stability, frontier orbitals, bond character, and static linear polarizability of the fluorinated fullerene H20@C80F60 |
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Authors: | Tang Chun-Mei Cao Qing-Song Zhu Wei-Hua and Deng Kai-Ming |
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Institution: | Department of Applied Physics, Hohai University, Nanjing 210098, China; Department of Applied Physics, Hohai University, Nanjing 210098, China;Department of Applied Physics, Nanjing University of Science and
Technology, Nanjing 210094, China; Department of Applied Physics, Nanjing University of Science and
Technology, Nanjing 210094, China |
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Abstract: | 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@C80F60. 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@C80F60 (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@C80F60> the outside C--H bond of
H20@C80F60, whereas the C--F bond of
H20@C80F60 have both the covalent and ionic
characters. The static linear polarizabilities of C80 and
H20@C80X60 (X= H and F) are all isotropic. |
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Keywords: | C80 H20@C80H60 H20@C80F60 density functional theory |
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