Geometric and Electronic Properties of Highly Fluorinated Fullerene C74F38
WU Hai-Ping1,2, LU Gong-Li1, YUAN Yong-Bo1, DENG Kai-Ming1,2, LIU Yu-Zhen1, YANG Jin-Long2
1Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210014
2Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026
Geometric and Electronic Properties of Highly Fluorinated Fullerene C74F38
1Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210014
2Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026
Abstract： Geometric and electronic properties of highly fluorinated fullerene C74F38 have been studied using the density functional theory at BLYP level with the double numerical atomic orbital basis sets with polarization functions (DNP). The optimized geometry of C74F38, quite different from that of C74, turns into a pronounced hexahedron shape because the six stabilizing isolated benzenoid rings tend to be as far apart as possible. The HOMO--LUMO energy gap and the binding energy of C74F38 indicate that C74F38 is not only kinetically but also dynamically stable. The shorter F--C bond lengths together with the analysis of the density of states and the Mulliken populations indicate that the F--C bonds in C74F38 have both covalent and ionic characters. The Mulliken populations show that the fluorine atoms obtain about 10 electrons from the C74cage.
2006, Vol. 23 
