论文部分内容阅读
计算了三螺旋硒链的一维能带,三方硒的三维能带和Se_6簇的能级。能带分为三组:Se-Se成键带,孤对电子带和Se-Se反键带。符合Se-Se,成键的价电子层结构。同时对电子态进行了空间群的对称性分类。为了更广泛的将固体的计算结果与原子簇做比较,定义了簇轨道重叠布居,它是原子簇计算态密度的轨道重叠布居权重值。计算表明,Se_6簇(D_(3d))的态密度和簇轨道重叠布居分别与三方硒的态密度和晶体轨道重叠布居颇为类似,说明两者成键本质的类似性。带隙和态密度与相应的实验数据作了比较。
The one-dimensional energy bands of the triple helical selenium chains, the three-dimensional energy bands of the tripartite seleniums and the energy levels of the Se_6 clusters were calculated. Bands are divided into three groups: Se-Se bond tapes, lone pair electronic tapes, and Se-Se anti-bond tapes. Se-Se-conforming, bond-forming valence electron layer structure. At the same time, the space group symmetry classification of electronic states is carried out. In order to compare the calculated results of solid with atom clusters more widely, we define the overlap population of cluster orbits, which is the orbital overlapping population weight of cluster states. The calculated results show that the density of states of Se_6 clusters (D_ (3d)) and the overlapping population of cluster orbits are quite similar to that of the states of density and the overlap of crystal orbits of the three-component selenium, respectively. The bandgap and density of states are compared with the corresponding experimental data.