【摘要】 从第一性原理出发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 (2 amino 5 nitro 1,4 diethyny 4′ benzenethiol benzene)的电子结构 ,并利用前线轨道理论和微扰理论定量地确定了该分子与金表面的相互作用能常数 .然后 ,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 .计算结果表明 ,分子通过硫氢官能团可以很强地吸附于金表面上 ,形成以共价键为主的混合键 ,从而为电子的转移提供了通道 .当外加偏压很低时 ,分子线的电流存在禁区 ,禁区的宽度约 0 8eV .随着偏压的增加 ,分子线的电导呈现出平台特性 .该工作将有利于未来分子电子学器件的设计更多还原

【Abstract】 The electronic transport properties of a conjugated molecule (2\|amino\|5\|nitro\|1,4\|diethyny\|4′\|benzenethiol\|benzene) sandwiched between two electron reservoirs were investigated by the elastic scattering Green’s function theory.The density functional theory was sued to obtain the electronic structure of the system.The coupling constant between the molecule and the gold surface was determined by the frontier molecular orbital theory and perturbation theory.The numerical results displayed that the bonding between the molecule and gold was mainly covalent\|type and the corresponding molecular orbitals gave passages for charge transfer,When the bias is lower,there is a gap of 0.8eV for current in the molecular wire.When increasing the bias,the conductance of the wire exhibits plateaus.The numerical simulation will be helpful for the design of molecular electronic device.更多还原