| 一个新BEDT-TTF电荷转移盐的晶体结构预测 |
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| 引用本文： | 郭森立,侯廷军,徐筱杰,张斌,朱道本. 一个新BEDT-TTF电荷转移盐的晶体结构预测[J]. 物理化学学报, 2002, 18(4): 289-91. DOI: 10.3866/PKU.WHXB20020401 |
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| 作者姓名： | 郭森立 侯廷军 徐筱杰 张斌 朱道本 |
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| 作者单位： | College of Chemistry and Molecular Engineering,Peking University,Beijing 100871;Organic Solids Laboratory,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100080 |
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| 基金项目： | 国家自然科学基金(29992590-2)重大项目资助 |
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| 摘 要： | 用分子力学方法预测了一个新的电荷转移盐(ET)2FeCl4的晶体结构.用密度泛函理论(DFT)对(ET)2FeCl4系列电荷转移盐的单晶电子能量进行了计算.通过对比相近晶体的晶体结构和电子能量，解释了计算所得晶体结构的合理性.
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| 关 键 词： | BEDT-TTF电荷转移盐 分子力学 密度泛函理论 |
| 收稿时间： | 2001-12-24 |
| 修稿时间： | 2001-12-24 |
Crystal Structure Prediction of a New BEDT- TTF Charge Transfer Salt |
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| Guo Sen-Li Hou Ting-Jun Xu Xiao-Jie Z hang BinZhu Dao-Ben. Crystal Structure Prediction of a New BEDT- TTF Charge Transfer Salt[J]. Acta Physico-Chimica Sinica, 2002, 18(4): 289-91. DOI: 10.3866/PKU.WHXB20020401 |
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| Authors: | Guo Sen-Li Hou Ting-Jun Xu Xiao-Jie Z hang BinZhu Dao-Ben |
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| Affiliation: | College of Chemistry and Molecular Engineering,Peking University,Beijing 100871;Organic Solids Laboratory,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100080 |
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| Abstract: | The crystal structure of a new charge transfer salt,(ET)2FeCl 4has been predicted by molecular me-chanics.Unit crystal electron energies of charge transfer salts of (ET)2FeCl 4 family are calculated using density functional theory(DFT).Rationality of the crystal structu re is explained by comparing with oth er two similar charge transfer salts in crystal str ucture and electron energy. |
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| Keywords: | BEDT-TTF charge transfer salt Mol ecular mechanics Density functional theory |
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