建模法构建氧化硼笼状团簇结构  

A new method for modeling the cage structures of(B_2O_3)_n clusters

作　　者：胡玉洁[1] 周明星[1] 程龙玖[1] 

机构地区：[1]安徽大学化学化工学院,安徽合肥230601

出　　处：《计算机与应用化学》2015年第10期1206-1210,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(21273008)

摘　　要：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。Like C60 molecule, theoretical calculations show that （B2O3）n clusters also favor cage-like structures. For small clusters at n〈6, the structures have been predicted in our previous work by using a first principles global optimization method. However, first principles structural prediction is very time-consuming, and it is not reasonable for larger cluster sizes. Thus, this work proposed a modeling method for investigation of large （B2O3）n clusters based on the structural properties of small clusters. Starting from the high-symmetry （B2O3）n （n = 2-5） clusters （tetrahedral, triangular prism, cubic and pentagonal prism）, large clusters can be obtained by replacing the vertical B atoms by （B3O3） rings. A number of candidate cage structures are generated using this method. Lastly, these candidate structures are optimized using the density functional theory method, and the energy-lowest cage structures are predicted.

关 键 词：氧化硼团簇 六元环 建模 笼状结构 密度泛函理论 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]