B36团簇组装一维纳米线的密度泛函研究

采用密度泛函理论计算方法系统研究了B₃₆团簇组装一维纳米线的几何结构、电子结构及稳定性.发现两种不同构型的B₃₆团簇组装纳米线静态结构能量相同,且均为动力学稳定结构,但二者电子结构明显不同:分别呈现出半金属和小带隙半导体特征.对两类纳米线的H原子吸附显示:半金属纳米线转变为半导体,而半导体纳米线仍保持为半导体,但带隙明显增大.表明H原子吸附对于B₃₆团簇组装纳米线的电子结构具有明显的调控作用.

Density functional theory investigation of one dimensional nanowires assembled by B36 clusters

The geometry, electronic structure and stability of one dimensional nanowires assembled by B36 clusters are systematically investigated by density functional theory calculations. It is found that the static energies of the two different configurations of B36 cluster-assembled nanowires are the same, and both structures are dynamically stable, but the electronic structures of the two nanowires are obviously different: one is semi-metallic and the other is semiconducting with a small band gap. The H-atom adsorption of the two kinds of nanowires shows that the semi-metallic nanowire transforms into semiconducting, while the semiconducting nanowire remains semiconducting, but the band gap increases significantly. The results show that the electronic structure of B36 cluster-assembled nanowires can be regulated significantly by the adsorption of H atom.