搜索

x
中国物理学会期刊

富勒烯C20分子器件的电子结构和传导特性

CSTR: 32037.14.aps.57.6271

Electronic structure and conductance of fullerene C20

CSTR: 32037.14.aps.57.6271
PDF
导出引用
  • 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.

     

    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.

     

    目录

    /

    返回文章
    返回