The stability,frontier orbitals,bond character,and static linear polarizability of the fluorinated fullerene H_(20)@C_(80)F_(60)  

作　　者：唐春梅 曹青松 朱卫华 邓开明 

机构地区：[1]Department of Applied Physics,Hohai University [2]Department of Applied Physics,Nanjing University of Science and Technology

出　　处：《Chinese Physics B》2010年第3期298-301,共4页中国物理B（英文版）

基　　金：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;the Special Foundation of the Natural Natural Science (Grant No. 10947132)

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@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.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.

关 键 词：C80 H20@C80H60 H20@C80F60 density functional theory 

分 类 号：O561[理学—原子与分子物理]