| 锰团簇Mn5和Mn6结构与磁性的分析 |
| |
| 引用本文： | 洪家岁,王娴,谭凯,林梦海,张乾二.锰团簇Mn5和Mn6结构与磁性的分析[J].化学学报,2006,64(10):1063-1067. |
| |
| 作者姓名： | 洪家岁 王娴 谭凯 林梦海 张乾二 |
| |
| 作者单位： | 厦门大学化学系固体表面物理化学国家重点实验室,厦门,361005 |
| |
| 基金项目： | 国家自然科学基金(Nos.90206038,20373053和20503021)资助项目. |
| |
| 摘 要： | 用密度泛函方法对过渡金属Mn5, Mn6的各种可能构型, 在PW91/ZoraTZ2P水平上进行了理论研究. 计算结果表明: 构型是自旋变化、磁性的敏感因素, Mn5最稳定构型为弱铁磁性的三角双锥体(磁矩为3, D3h). Mn6的最稳定构型为铁磁性的畸变八面体(磁矩为16, C4v). 各种异构体虽然多重度不同, 但每个原子的自旋极化度均在3以上. 构型稳定与否取决于原子间的交换耦合作用, 而原子间的这种作用又与自旋极化度的方向、大小息息相关.
|
| 关 键 词： | 过渡金属团簇 金属键 锰 |
| 收稿时间： | 07 20 2005 12:00AM |
| 修稿时间： | 2005-07-202006-01-24 |
Geometric Structures and Magnetic Analysis of Manganese Clusters Mn5 and Mn6 |
| |
| HONG,Jia-Sui,WANG,Xian,TAN,Kai,LIN,Meng-Hai,ZHANG,Qian-Er.Geometric Structures and Magnetic Analysis of Manganese Clusters Mn5 and Mn6[J].Acta Chimica Sinica,2006,64(10):1063-1067. |
| |
| Authors: | HONG Jia-Sui WANG Xian TAN Kai LIN Meng-Hai ZHANG Qian-Er |
| |
| Institution: | 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 (Mn5, Mn6) have 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 μB, and Mn6 cluster has the most stable structure of ferromagnetic octahedron with spin magnetic moment of 16 μB. 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 |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
| 点击此处可从《化学学报》下载免费的PDF全文 |
|
