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内含式复合物X@Si20H20（X=N,P,As,C-,Si-）的结构和稳定性
Structure and Stability of Endohedral X@Si20H20 Complexes（X= N,P,As,C-,Si-）
【摘要】 用DFT的B3LYP方法在6-31G(d)基组的水平上,对闭式多面体簇合物X@Si20H20及其内含式X@Si20H20(X=N,P,As,C-,Si-)复合物的结构进行了构型优化和能量计算,并讨论了稳定结构的几何构型、振动频率、能量参数与结构的关系.最后得到复合物结构的稳定性信息,具有Ih对称性的X@Si20H20(X=N,P,As,C-,Si-)为内含式的基态结构.
【Abstract】 The structures of cluster X@Si20H20 as well as endohedral complexes X@Si20H20 and X@Si20H20(X = N,P,As,C-,Si-) have been studied at the B3LYP/6-31G(d) level of density functional theory(DFT).The geometries,vibrational frequency and energetic parameters were discussed at the same level.It is found that the endohedral X@Si20H20(X = N,P,As,C-,Si-) complexes are the global minimum.
【基金】 山西省自然科学基金项目(2007011028)
- 【文献出处】 山西师范大学学报(自然科学版) ,Journal of Shanxi Normal University(Natural Science Edition) , 编辑部邮箱 ,2009年03期
- 【分类号】O614.81
- 【下载频次】16