DFT study of the conductance of molecular wire:The effect of coupling geometry and intermolecular interaction on the transport properties  

作　　者：QI Yuanhua1,2, GUAN Daren1 & LIU Chengbu1 1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China 2. School of Physics and Microelectronics, Shandong University, Jinan 250061, China 

出　　处：《Science China Chemistry》2006年第6期492-498,共7页中国科学（化学英文版）

基　　金：This work was supported by the National Natural Science Foundation of China (NSFC) (Grant No. 20173031).

摘　　要：The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.The density functional theory (DFT) combining with the non-equilibrium Green functions (NEGF) method is applied to the study of the electronic transport properties for a Di-thiol-benzene (DTB) molecule coupled to two Au(111) surfaces. The dependence of the transport properties on the bias, the coupling geometry of the molecule-electrode interface, and the intermolecular interaction are examined in detail. The results show that the existence of the hydrogen atom at the end of the DTB molecule would significantly decrease the transmission coefficients, and then the differential conductance (dI/dV). By changing the position of the DTB molecule located between two electrodes a maximum value of calculated current is observed. It is also found that the intermolecular interaction will strongly influence the transport properties of the system studied.

关 键 词：NON-EQUILIBRIUM Green FUNCTIONS method  transmission spectrum  the molecular projected selfconsistent Hamiltonian  projected density of state. 

分 类 号：O641.1[理学—物理化学]