封口型单壁碳纳米管电子结构的密度泛函研究

Density functional for electronics properties of the capped single-wall carbon nanotube

采用密度泛函(DFT)的B3LYP基组和非平衡格林函数方法对封口型单壁碳纳米管及在碳纳米管外接Au电极的纳米器件的量子结构、密利根电荷分布、电子传输和态密度等特性进行了理论研究。结果发现HOMO(Highest Occupied Molecular Orbital)和LUMO(Lowest Unoccupied Molecular Orbital)间的能隙Eg=0.973 8 eV,呈现半导体特征;态密度与电子输运谱具有很好的对应关系;电子输运主要集中在能量E<0.0 eV的区域。

Density functional theory （B3LYP Basic set） and non-equilibrium Green function method are a- dopted to studied electronic conformation, charge Milliken population, electron transmission, density of state. The results explain that the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital Eg=0. 973 8 eV, the capped carbon nanotube behaves the semiconductor; a good correspondence between the density of state and the electronic transmission spectrum; the electrons transport through the capped carbon nanotube in the energy region EG0. 0 eV.