Quantum Chemical Investigations on Electron Transport Characteristics of Porphyrin and Metal-porphyrin  

作　　者：OUYANG Sheng-de YI Yuan-ping GENG Hua SHUAI Zhi-gang LUO Yi 

机构地区：[1]Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P.R. China [2]Theoretical Chemistry, Royal Institute of Technology, AlbaNova, Stockholm S-106 91, Sweden

出　　处：《Chemical Research in Chinese Universities》2007年第1期87-91,共5页高等学校化学研究（英文版）

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

摘　　要：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.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.

关 键 词：Electron transport ELASTIC-SCATTERING TRANSMISSION 

分 类 号：TN304.53[电子电信—物理电子学]