Structures, energy bands and conductivities of (Me3NEt)[Pd(dmit) 2]2 and (NEt4)[Pd(dmit) 2]2 |
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| Authors: | Fang Qi Lei Hong Liu Zhi Zhang Bin Sun Yueming and Thomas C W Mak |
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| Institution: | (1) State Key Laboratory of Crystal Materials, Shandong University, 250100 Jinan, China;(2) School of Information Science and Engneering, Shandong University, 250100 Jinan, China;(3) Institute of Chemistry, Chinese Academy of Sciences, 100080 Beijing, China;(4) Department of Chemistry and Chemical Engineering, Southeast University, 210096 Nanjing, China;(5) Department of Chemistry, Chinese University of Hong Kong, Hong Kong, China |
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| 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 temperature of (Me3NEt)Pd(dmit) 2]2 (σ = 58 Ω-1 cm-1) is much higher than that of (Net4)-Pd(dmit)2]2 (σ = 2.2 Ω-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,  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. Pd(dmit)2]-
2These 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. |
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| Keywords: | conductive complex crystal structure energy band conductivity |
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