富勒烯C20分子器件的电子结构和传导特性

运用基于密度泛函理论和基于非平衡格林函数的第一性原理方法研究了富勒烯C₂₀分子及连接电极构成的C₂₀分子器件的电子结构及电子输运性质.构建了三个基于C₂₀分子的嵌入K和Si原子的电子输运系统，并得到了电子透射谱和分子轨道分布.分析了三种器件的电子结构和输运性质的产生原因，说明C₂₀分子器件的电子传导主要集中在外壳.在C₂₀分子空笼中嵌入K和Si原子后，其电子输运仍然主要集中于富勒烯C₂₀的外壳. 关键词： 20分子')" href="#">富勒烯C₂₀分子 电子结构 电子传导

Electronic structure and conductance of fullerene C20

The electronic structure and electronic conductance of C₂₀ molecule bridged between two Au electrodes are studied by the first principles based on the density functional theory and the nonequilibrium Greens function. The three transmission systems based on C₂₀ molecules are modeled，and the transmission spectra and the molecular orbital distributions are obtained. The reasons why the electronic structure and the electronic transmission are formed are discussed. The results show that the electrons are transported through the C₂₀ bridge on the molecular shell. When one K or one Si atom is inlaid inside C₂₀，the conductivities indicate that the electrons can transfer partly inside the C₂₀ molecule，but most electrons ave transported on the C₂₀ fullerene shell.