论文部分内容阅读
类似于C60的富勒烯笼状结构,理论计算表明化学计量关系的氧化硼团簇也倾向于形成笼状结构。对于小尺寸(B2O3)n团簇(n≤6),我们已经采用第一性原理全局优化方法预测了其结构。然而第一性原理结构预测非常耗时,目前的计算条件下很难做到更大尺寸。因此,我们研究了氧化硼笼状团簇的特点,提出了一种建模的方法用于构建大尺寸团簇的构型。以高对称(B2O3)n(n=2-5)团簇(四面体,三棱柱,正方体,五棱柱)为模板。用六元环(B3O3)取代顶点B原子可以增加一个B2O3单元,从而可以得到各种可能的大尺寸(B2O3)n团簇。最后采用密度泛函方法优化这些候选结构,从而预测了更大尺寸下(B2O3)n团簇(n=7-15)的几何构型。
Similar to fullerene cage structures of C60, theoretical calculations show that boron oxide clusters in stoichiometric proportions also tend to form cage structures. For the small size (B2O3) n clusters (n≤6), we have predicted the structure using global optimization of first principles. However, the first-principle structure prediction is very time-consuming and it is difficult to achieve larger size under the current calculation conditions. Therefore, we studied the characteristics of boron oxide clusters and proposed a modeling method for the construction of large-size clusters. High symmetry (B2O3) n (n = 2-5) clusters (tetrahedron, triangular prism, cube, pentagonal prism) as a template. The replacement of the vertex B atoms with a 6-membered ring (B3O3) adds one B2O3 unit, resulting in all possible large-size (B2O3) n clusters. Finally, the density functional method was used to optimize these candidate structures to predict the geometrical configuration of the larger (B2O3) n clusters (n = 7-15).