物理化学学报 >> 2002, Vol. 18 >> Issue (04): 289-91.doi: 10.3866/PKU.WHXB20020401

通讯    下一篇

一个新BEDT-TTF电荷转移盐的晶体结构预测

郭森立;侯廷军;徐筱杰;张斌;朱道本   

  1. 北京大学化学与分子工程学院,北京 100871; 中国科学院化学研究所有机固体实验室,北京 100080
  • 收稿日期:2001-12-24 修回日期:2002-01-07 发布日期:2002-04-15
  • 通讯作者: 徐筱杰 E-mail:xiaojxu@chem.pku.edu.cn

Crystal Structure Prediction of a New BEDTTTF Charge Transfer Salt

Guo Sen-Li;Hou Ting-Jun;Xu Xiao-Jie;Zhang Bin;Zhu Dao-Ben   

  1. College of Chemistry and Molecular Engineering,Peking University,Beijing 100871;Organic Solids Laboratory,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100080
  • Received:2001-12-24 Revised:2002-01-07 Published:2002-04-15
  • Contact: Xu Xiao-Jie E-mail:xiaojxu@chem.pku.edu.cn

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.

关键词: BEDT-TTF电荷转移盐, 分子力学, 密度泛函理论

Abstract: The crystal structure of a new charge transfer salt,(ET)2FeCl4 has been predicted by molecular mechanics.Unit crystal electron energies of charge transfer salts of (ET)2FeCl4 family are calculated using density functional theory (DFT).Rationality of the crystal structure is explained by comparing with other two similar charge transfer salts in crystal structure and electron energy.

Key words: BEDT-TTF charge transfer salt, Molecular mechanics, Density functional theory