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

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

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.

Keywords: C₈₀ H₂₀@C₈₀H₆₀ H₂₀@C₈₀F₆₀ density functional theory

Received: 03 February 2009
Revised: 13 April 2009
Accepted manuscript online:

PACS:	36.40.Cg	(Electronic and magnetic properties of clusters)
	36.40.Jn	(Reactivity of clusters)
	33.15.Kr	(Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility)
	31.15.E-
	82.33.Fg	(Reactions in clusters)

Fund: 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).

Cite this article:

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 2010 Chin. Phys. B 19 033603

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

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