| Fullerene[51] with Quasi-planar Tetracoordinate Carbons and Its Derivatives |
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| 作者姓名： | ZHANG Congjie JIA Wenhong CAO Zexing |
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| 作者单位： | a Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Materials Science, Shaanxi Normal University, Xi’an, Shaanxi 710062, China ;b State Key Laboratory of Physical Chemistry of Solid Surface, Department of Chemistry, Xiamen University, ;Xiamen, Fujian 361005, China ; |
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| 摘 要： | 我们设计了包含准平面四配位碳原子的Fullerene51]及其八个包含准平面四配位碳原子的衍生物，而且采用B3LYP方法研究了它们的结构、稳定性和成键性质。结果表明：这九种新型化合物是稳定的，它们的垂直电离能很大，而垂直电子亲和势相对较小。这些结构都包含五员环和六员环、以及更大的十员环。
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| 关 键 词： | quasi-planar tetracoordinate carbon density functional theory stability fullerene |
| 收稿时间： | 2008-9-22 |
| 修稿时间： | 2008-10-5 |
Fullerene[51] with Quasi-planar Tetracoordinate Carbons and Its Derivatives |
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| ZHANG Congjie,JIA Wenhong,CAO Zexing.Fullerene[51] with Quasi-planar Tetracoordinate Carbons and Its Derivatives[J].Chinese Journal of Chemistry,2009,27(5):882-886. |
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| Authors: | ZHANG Congjie JIA Wenhong CAO Zexing |
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| Institution: | Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Materials Science, Shaanxi Normal University, Xi'an, Shaanxi 710062, China |
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| Abstract: | Fullerene51] containing quasi‐planar tetracoordinate carbons and its eight modificational compounds with quasi‐planar tetracoordinate carbons have been constructed. Using B3LYP method, their structures, stabilities, and bonding properties have been investigated, indicating that the nine novel structures are stable and have big vertical detachment energies and relatively small vertical electron affinities. The structures of the nine compounds contain five‐ and six‐membered rings, as well as bigger ten‐membered rings. |
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| Keywords: | quasi‐planar tetracoordinate carbon density functional theory stability fullerene |
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