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。
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 mole- cule - Au 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.
出处
《功能材料与器件学报》
EI
CAS
CSCD
北大核心
2006年第6期546-550,共5页
Journal of Functional Materials and Devices
