Nb_n、Co_n(n=2～4)纯簇及Nb_xCo_y(x+y≤4)混合簇的几何结构研究  

Study of the Geometric Structures of Clusters Nb_n,Co_n(n=2～4) and Mixed-Clusters Nb_xCo_y(x+y≤4)

作　　者：任凤竹[1] 曹富涵[1] 焦自会[1] 罗有华[1] 

机构地区：[1]河南大学物理与电子学院,河南开封475004

出　　处：《河南大学学报（自然科学版）》2008年第6期562-566,共5页Journal of Henan University:Natural Science

摘　　要：采用密度泛函理论（DFT）中的B3LYP方法，选择LanL2DZ基组，对过渡金属Nbn、Con（n=2-4）纯簇及NbxCoy（x＋y≤4）混合簇的各种可能构型进行了优化，并计算了相应的能量、频率、键长，得到了它们的平衡儿何结构．对这些结构的对称性和成键规律进行了分析，结果表明：小团簇的稳定几何构型倾向于平均配位数大的密堆积结构．The possible configurations of transition metal Nbn、Con（n=2-4） clusters, NbxCoy（x＋y≤4） mixedclusters are optimized by using B3LYP method/LanL2DZ based on density functional theory （DFT）. Meanwhile, the total energy, frequency and the bond lengths are calculated, their equilibrium geometries structure have been determined. And the symmetry and bonding rules of these structures are analysed. The results show that the stability geometry structures of the small cluster tends to be the compact structures of the larger average coordination number.

关 键 词：Nbn团簇 Con团簇 NbxCoy(x+y≤4)混合簇 密度泛函理论(DFT) 平衡几何构型 

分 类 号：O562.1[理学—原子与分子物理]