锰团簇Mn5和Mn6几何结构与磁性的分析Geometric.pdf

2006 64 Vol. 64, 2006 10 , ACTA CHIMICA SINICA No. 10, 路 路 Mn Mn 5 6 * ( 361005) Mn5, Mn6 , PW91/ZoraTZ2P . : , Mn5 (3, D3h). Mn6 (16, C4v). , 3 . , . ; ; Geometric Structures and Magnetic Analysis of Manganese Clusters Mn and Mn 5 6 HONG, Jia-Sui WANG, Xian TAN, Kai LIN, Meng-Hai* ZHANG, Qian-Er (State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University , Xiamen 361005 ) Abstract Equilibrium geometries and electronic properties of transition metal clusters (Mn , Mn ) have 5 6 been investigated by means of the relativistic density functional approach. Present results show that these clusters exhibit rich structural varieties on the potential energy surfaces, while the spin polarization at each site and the corresponding magnetic moments are highly sensitive to structures. For Mn5 cluster, the most stable structure is trigonal bipyramid with spin magnetism of 3 碌B, and Mn6 cluster has the most stable structure of ferromagnetic octahedron with spin magnetic moment of 16 碌B . The more stable isomers of Mn5 and Mn6 correspond to different orientations of the atomic spins resulting from the interatomic exchange coupling. Keywords transition metal cluster; metal bond; manganese Mnx