【摘要】 采用扩展的Hückel方法与格林函数方法,分析了双Au电极作用下,C60、Si@C60以及Ge@C60富勒烯分子的电子结构与导电性,并对三种富勒烯分子的电子结构与电子输运特性进行了对比。研究结果表明,C60、Si@C60或Ge@C60分子与Au电极“接触”后,其最高占据分子轨道与最低未占据分子轨道间的能隙减小,它们与Au电极之间的结合既有共价键的成分,又有离子键的成分;三种富勒烯分子的电子输运性能依次具有Ge@C60>Si@C60>C60的顺序。更多还原

【Abstract】 Extend Hückel method,as well as Green’s function based method,was used to analyse the electronic structure and electronic transmission of Au electrode-C₆₀,Si@C₆₀ or Ge@C₆₀ fullerene moleculeAu electrode systems.Analytical results show that,due to the intervention of Au electrodes,the electronic structures of the C₆₀,Si@C₆₀ and Ge@C₆₀ fullerene molecules change significantly,the coalescent between C₆₀,Si@C₆₀ or Ge@C₆₀ fullerene molecule and Au electrodes includes not only covalent bond but also ionic bond,and the conductivities of the three electrode-fullerene molecule-Au electrode systems conform to the order of Ge@C₆₀> Si@C₆₀ >C₆₀.更多还原