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| Structures, energy bands and conductivities of (Me_3NEt)[Pd(dmit)_2]_2 and (NEt_4)[Pd(dmit)_2]_2 | |
| 作者姓名： | 方奇 雷虹 刘陟 张斌 孙岳明 麦松威 |
| 作者单位： | FANG Qi LEI Hong LIU ZhiZHANG Bin，SUN Yueming & Thomas C. W. MakState Key Laboratory of Crystal Materials，Shandong University，Jinan 250100，China;School of Information Science and Engneering，Shandong University，Jinan 250100，China;In |
| 基金项目： | This work was supported by the State Key Program of China and the National Natural Science Foundation of China (Grant No. 29672023). |
| 摘 要： | The electrical conductive molecular crystals (Me3NEt)Pd(dmit)2]2 and (NEt4)Pd (dmit)2]2 (dmit = 4,5-dimercapto-1,3-dithiole-2-thione) have been prepared, and their crystal structures and conductivity-temperature curves have been determined. The fact that the conductivity at room temperature of (Me3NEt)Pd(dmit)2]2 (a = 58 Ω· cm-1) is much higher than that of (NEt4)-Pd(dmit)2]2(cr= 2.2 Q~1 ?cm'1) has been rationally explained by the results of energy band calculations. (MeNEt3)Pd(dmit)2]2 belongs to monoclinic system, P21/m space group and (NEt4)Pd (dmit)2]2 belongs to triclinic system, P1 space group. The structural conducting component of the crystals is the planar coordinative anion Pd(dmit)2]05- which forms the face-to-face dimmer Pd(dmit)2]2-. These dimers have been further constructed to be a kind of two-dimensional (2-D)conductive molecular sheet by means of S…S intermolecular interactions. The tiny difference of the above 2-D molecular sheets of the two title crystals has resulted in one |
Structures, energy bands and conductivities of (Me3NEt)[Pd(dmit)2]2 and(NEt4)[Pd(dmit)2]2 |
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| FANG Qi LEI Hong LIU ZhiZHANG Bin,SUN Yueming & Thomas C. W. MakState Key Laboratory of Crystal Materials,Shandong University,Jinan ,China,School of Information Science and Engneering,Shandong University,Jinan ,China,In.Structures, energy bands and conductivities of (Me_3NEt)[Pd(dmit)_2]_2 and (NEt_4)[Pd(dmit)_2]_2[J].Science in China(Chemistry),2002,45(1). | |
| Authors: | FANG Qi LEI Hong LIU ZhiZHANG Bin SUN Yueming & Thomas C W MakState Key Laboratory of Crystal Materials Shandong University Jinan China School of Information Science and Engneering Shandong University Jinan China In |
| Institution: | 1. State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China; 2. School of Information Science and Engneering, Shandong University, Jinan 250100, China; 3. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China; 4. Department of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, China; 5. Department of Chemistry, Chinese University of Hong Kong, Hong Kong, China |
| Abstract: | The electrical conductive molecular crystals(Me3NEt)Pd(dmit)2]2 and(NEt4)Pd(dmit)2]2(dmit = 4,5-dimercapto-1,3-dithiole-2-thione) have been prepared, and their crystal structures and conductivity-temperature curves have been determined. The fact that the conductivity at room tem-perature of(Me3NEt)Pd(dmit)2]2(s = 58 W-1@ cm-1) is much higher than that of(NEt4)- Pd(dmit)2]2(s = 2.2 W-1@cm-1) has been rationally explained by the results of energy band calculations.(Me-NEt3)Pd(dmit)2]2 belongs to monoclinic system, P21/m space group and(NEt4)Pd(dmit)2]2 belongs to triclinic system, space group. The structural conducting component of the crystals is the planar coordinative anion Pd(dmit)2]0.5- which forms the face-to-face dimmer . These dimers have been further constructed to be a kind of two-dimensional(2-D) conductive molecular sheet by means of S…S intermolecular interactions. The tiny difference of the above 2-D molecular sheets of the two title crystals has resulted in one order of magnitude difference of conductivities. |
| Keywords: | conductive complex crystal structure energy band conductivity |
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