【摘要】 采用基于密度泛涵理论的第一性原理和非平衡格林函数方法研究了富勒烯C36分子和以金原子面为电极的Au-S-C36-S-Au电子传输系统的电子结构和传输特性.然后将镁原子嵌入C36笼腔内得到了一个新的分子器件Mg@C36,接金电极后建立了它的电子传输系统Au-S-Mg@C36-S-Au,并且得出了这一系统的电子能级、分子轨道分布、传输概率、态密度、伏安特性和电导曲线.结果显示C36和Mg@C36的电子传导主要集中在分子壳上,且系统Au-S-C36-S-Au中的电子传输主要分布在分子壳的外侧,而系统Au-S-Mg@C36-S-Au中的电子传输在分子壳外侧和内侧的近似相同,二个系统都有着非线性的I-V特性和电导曲线.更多还原

【Abstract】 Electronic structure and electron transmission of fullerene molecule C36 bridged between Au electrodes(Au-S-C36-S-Au) are researched,then one Mg atom embedded into C36 to form electron transmission system(Au-S-Mg@C36-S-Au) are researched by using First Principle based on density functional and non-equilibrium Green’s function.Energy levels,density of state,molecular orbital distribution,electronic transmission,V-I properties and conductivity are obtained.The results show that electronic transmission of C36 and Mg@C36 occur mainly the shell of the fullerene C36.The electrons transport mainly through the outside of the molecule shell in the system Au-S-C36-S-Au,and the electron transmission has uniform distribution approximately on two sides of the molecular shell in system Au-S-Mg@C36-S-Au.Nonlinear I-V property and conductivity are explained in the two transmission systems.更多还原