分子线的伏安特性研究

Current-voltage Characteristic of Molecular Wires

摘要: 利用密度泛函理论计算了共扼分子 2 氨基 5 硝基 1 ,4 二乙炔基 4′ 苯硫醇基苯的电子结构 ,并利用弹性散射格林函数方法研究了该分子与金表面形成的分子线的伏安特性 .该工作将有利于未来分子电子学器件的设计.The electronic transport properties of a conjugated molecul e (2-amino-5- nitro-1, 4- diethyny-4′-benzenethiol-benzene) sandwiched be tween two electron reservoirs are investigated by the elastic scattering Gree n s function theory. The density functional theory is used to obtain the elec tronic structure of the systems. The coupling constant between the molecule and gold surface is determined by the frontier molecular orbital theory and perturba tion theory. The numerical ...

Abstract: The electronic transport properties of a conjugated molecul e (2-amino-5- nitro-1, 4- diethyny-4′-benzenethiol-benzene) sandwiched be tween two electron reservoirs are investigated by the elastic scattering Gree n s function theory. The density functional theory is used to obtain the elec tronic structure of the systems. The coupling constant between the molecule and gold surface is determined by the frontier molecular orbital theory and perturba tion theory. The numerical ...