A new method of synthesizing single-component molecular conductor [Ni(dmit)2] by the reaction 2(Me4N)[Ni(dmit)2]2 [Ni(dmit)2] + (Me4N)[Ni(dmit)2] is reported. [Ni(dmit)2] exhibits a semiconductive behavior above 167...A new method of synthesizing single-component molecular conductor [Ni(dmit)2] by the reaction 2(Me4N)[Ni(dmit)2]2 [Ni(dmit)2] + (Me4N)[Ni(dmit)2] is reported. [Ni(dmit)2] exhibits a semiconductive behavior above 167 K, while from 167 K down to the measuring limit of 60 K, it exhibits metallic conductivity.展开更多
A new molecular conductor (PyH)[Ni(dmit)2]2 (dmit = 4, 5-dimercapto-1, 3-dithiole-2-thione) has been prepared and its crystal structure has been determined. Crystallographic parameters for (PyH)[Ni(dmit)2]2: C17H6NNi2...A new molecular conductor (PyH)[Ni(dmit)2]2 (dmit = 4, 5-dimercapto-1, 3-dithiole-2-thione) has been prepared and its crystal structure has been determined. Crystallographic parameters for (PyH)[Ni(dmit)2]2: C17H6NNi2S20; triclinic system; P-1 space group; a = 5.9227 (4) , b =8.2279 (6), c = 16.7535 (9) A, a = 90.233 (5) , 0 = 92.107 (6) , y= 104.654 (6) ; V= 789.25 (9) A3; Z = 1; Dc = 2.068 g/cm3; F (000) = 491. The conductivity at one direction on (001) plane at room temperature was measured to be 0.13 ii^-cmf1. The resistivity-temperature curve in the temperature range of 90-290 K shows that this compound behaves as a semiconductor.展开更多
Recently, molecular electronics has become increasingly important. By applying the hybrid density functional theory coupled with the Green＇s function method, the current-voltage characteristics of the molecular junct...Recently, molecular electronics has become increasingly important. By applying the hybrid density functional theory coupled with the Green＇s function method, the current-voltage characteristics of the molecular junctions composed of gold-porphyrin-gold and gold-copper porphyrin-gold were investigated. The role of the metal coordination effect in organic molecular electron transport was highlighted. Although the thresholds of the bias voltage for both molecules were almost the same, approximately 0. 9 V, the metal compound showed a larger increase in current because of the metal-coordination-enhanced molecule-electrode coupling in the frontier molecular orbitals.展开更多
基金supported by the National Natural Science Foundation of China(No.20172034)Foundation for Univemity Key Teacher by Ministry of Educationthe grant for the State Key Program of China.
文摘A new method of synthesizing single-component molecular conductor [Ni(dmit)2] by the reaction 2(Me4N)[Ni(dmit)2]2 [Ni(dmit)2] + (Me4N)[Ni(dmit)2] is reported. [Ni(dmit)2] exhibits a semiconductive behavior above 167 K, while from 167 K down to the measuring limit of 60 K, it exhibits metallic conductivity.
基金supported by the National Natural Science Foundation of China(No.20172034)the Key Laboratory of Organic Solids,the Chinese Academic of Sciences.
文摘A new molecular conductor (PyH)[Ni(dmit)2]2 (dmit = 4, 5-dimercapto-1, 3-dithiole-2-thione) has been prepared and its crystal structure has been determined. Crystallographic parameters for (PyH)[Ni(dmit)2]2: C17H6NNi2S20; triclinic system; P-1 space group; a = 5.9227 (4) , b =8.2279 (6), c = 16.7535 (9) A, a = 90.233 (5) , 0 = 92.107 (6) , y= 104.654 (6) ; V= 789.25 (9) A3; Z = 1; Dc = 2.068 g/cm3; F (000) = 491. The conductivity at one direction on (001) plane at room temperature was measured to be 0.13 ii^-cmf1. The resistivity-temperature curve in the temperature range of 90-290 K shows that this compound behaves as a semiconductor.
基金Supported by the National Natural Science Foundation of China(Nos 90301001 and 10425420) and the Supercomputing Center of the Chinese Academy of Sciences
文摘Recently, molecular electronics has become increasingly important. By applying the hybrid density functional theory coupled with the Green＇s function method, the current-voltage characteristics of the molecular junctions composed of gold-porphyrin-gold and gold-copper porphyrin-gold were investigated. The role of the metal coordination effect in organic molecular electron transport was highlighted. Although the thresholds of the bias voltage for both molecules were almost the same, approximately 0. 9 V, the metal compound showed a larger increase in current because of the metal-coordination-enhanced molecule-electrode coupling in the frontier molecular orbitals.
