| Geometric and Electronic Properties of Highly Fluorinated Fullerene C74F38 |
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| 引用本文： | 吴海平 卢功利 袁勇波 邓开明 刘玉真 杨金龙. Geometric and Electronic Properties of Highly Fluorinated Fullerene C74F38[J]. 中国物理快报, 2006, 23(9): 2563-2565 |
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| 作者姓名： | 吴海平 卢功利 袁勇波 邓开明 刘玉真 杨金龙 |
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| 作者单位： | [1]Department of Applied Physics, Naniing University of Science and Technology, Nanjing 210014 [2]Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10174039, the Natural Science Foundation of Jiangsu Province under Grant No BK2002099, and the Science Foundation of Nanjing University of Science and Technology under Grant No AB96129. |
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| 摘 要： | 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 C74 cage.
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| 关 键 词： | 几何学 电子特性 密度泛函理论 DNP |
| 收稿时间： | 2006-06-29 |
| 修稿时间： | 2006-06-29 |
Geometric and Electronic Properties of Highly Fluorinated Fullerene C74F38 |
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| WU Hai-Ping, LU Gong-Li, YUAN Yong-Bo, DENG Kai-Ming, LIU Yu-Zhen, YANG Jin-Long. Geometric and Electronic Properties of Highly Fluorinated Fullerene C74F38[J]. Chinese Physics Letters, 2006, 23(9): 2563-2565 |
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| Authors: | WU Hai-Ping LU Gong-Li YUAN Yong-Bo DENG Kai-Ming LIU Yu-Zhen YANG Jin-Long |
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| Affiliation: | 1.Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210014; 2 .Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei 230026 |
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