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

doi:10.1088/1674-1056/19/3/033603

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33603-033603.doi: 10.1088/1674-1056/19/3/033603

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

朱卫华¹, 唐春梅², 曹青松³, 邓开明³

(1)Department of Applied Physics, Hohai University, Nanjing 210098, China; (2)Department of Applied Physics, Hohai University, Nanjing 210098, China;Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China; (3)Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

收稿日期:2009-02-03 修回日期:2009-04-13 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
Project supported by the Research Starting Foundation of Hohai University (Grant No. 2084/40801130), the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), the Excellent Innovation Personal Support Plan of Hohai University, the Basic Scientific Research Foundation of National Central, and the Special Foundation of the Natural Natural Science (Grant No. 10947132).

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

Tang Chun-Mei(唐春梅)^a)b)^†, Cao Qing-Song(曹青松)^b), Zhu Wei-Hua(朱卫华)^a), and Deng Kai-Ming(邓开明)^b)

^a Department of Applied Physics, Hohai University, Nanjing 210098, China; ^b Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

Received:2009-02-03 Revised:2009-04-13 Online:2010-03-15 Published:2010-03-15
Supported by:
Project supported by the Research Starting Foundation of Hohai University (Grant No. 2084/40801130), the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), the Excellent Innovation Personal Support Plan of Hohai University, the Basic Scientific Research Foundation of National Central, and the Special Foundation of the Natural Natural Science (Grant No. 10947132).

摘要/Abstract

摘要： 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.

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.

Key words: C₈₀, H₂₀@C₈₀H₆₀, H₂₀@C₈₀F₆₀, density functional theory

中图分类号: (Electronic and magnetic properties of clusters)

36.40.Cg

36.40.Jn (Reactivity of clusters) 33.15.Kr (Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility) 82.33.Fg (Reactions in clusters)

唐春梅, 曹青松, 朱卫华, 邓开明. The stability, frontier orbitals, bond character, and static linear polarizability of the fluorinated fullerene H₂₀@C₈₀F₆₀[J]. 中国物理B, 2010, 19(3): 33603-033603.

Tang Chun-Mei(唐春梅), Cao Qing-Song(曹青松), Zhu Wei-Hua(朱卫华), and Deng Kai-Ming(邓开明). The stability, frontier orbitals, bond character, and static linear polarizability of the fluorinated fullerene H₂₀@C₈₀F₆₀[J]. Chin. Phys. B, 2010, 19(3): 33603-033603.

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

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

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