B_(36)团簇组装一维纳米线的密度泛函研究

Density functional theory investigation of one dimensional nanowires assembled by B_(36)clusters

采用密度泛函理论计算方法系统研究了B_(36)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B_(36)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B_(36)团簇组装纳米线的电子结构具有明显的调控作用.

The geometry,electronic structure and stability of one dimensional nanowires assembled by B_(36)clusters are systematically investigated by density functional theory calculations.It is found that the static energies of the two different configurations of B_(36)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 adsorptions of the two kinds of nanowires show 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 B_(36)cluster-assembled nanowires can be regulated significantly by the adsorption of H atom.