密度泛函理论在分子磁学中的应用——混合价三核锰配合物磁性的理论研究

doi:10.3321/j.issn:0251-0790.2008.12.001

CORC > 北京大学 > 化学与分子工程学院

	密度泛函理论在分子磁学中的应用——混合价三核锰配合物磁性的理论研究; Application of Density Functional Theory to Molecular Magnetism - Theoretical Study on Magnetic Properties of Mixed-valence Trinuclear Manganese Compounds
	任杰 ; 王炳武 ; 陈志达 ; 徐光宪
刊名	高等学校化学学报
	2008
关键词	分子磁性混合价三核锰密度泛函理论对称性破损 Molecular magnetism Mixed-valence Trinuclear manganese Density functional theory Broken symmetry
DOI	10.3321/j.issn:0251-0790.2008.12.001
英文摘要	在对混合价化合物分类的基础上,将双核耦合模型推广到三核磁耦合体系,重点研究定域与离域两类混合价化合物的磁学性质.以混合价三核锰为例,应用密度泛函理论方法计算了定域与离域[Mn3O(O2CH)6L3]z+(L=pyridine;z=0)化合物的电子结构,得到与实验可比较的磁耦合常数J.结果表明,密度泛函理论(DFT)结合对称性破损(BS)方法可用于此三核混合价体系;对于完全离域的混合价MnⅡ3,Ⅲ,Ⅲ体系,必须考虑电子的离域作用对磁耦合的影响,其Hamiltonian量应该包含双交换参数B.为便于比较,同时计算了等价三核锰化合物[MnO(OCH)L]z+(L=pyridine;z=1)的磁学性质...; On the basis of classifying mixed-valence compounds, the dimer coupling model was extended to trinuclear magnetic coupling systems. Particular emphasis is placed on the well-localized and well-delocalized mixed-valence compounds. As a representative example, the electronic Structure for well-localized and well-delocalized [Mn(3)O(O(2)CH)(6)L(3)](Z+) (L = pyridine; z = 0) model compounds were calculated via density functional theory, obtained the magnetic coupling constants J compared with experimental data. It is found that the density functional theory combined with broken symmetry approach can be applied to trinuclear mixed-valence systems considered. For well-delocalized mixed-valence Mn(3)(II, III, III) system, the delocalization effect of the extra-electron on the magnetic coupling Interaction Must be considered, and thus the double exchange parameter B should be included in its Hamiltonian. For comparison the magnetic properties of the equivalence trinuclear [Mn(3)O(O(2)CH)(6)L(3)](z+) (L = pyridine; z = 1) were also calculated.; SCI(E); 中文核心期刊要目总览(PKU); 中国科技核心期刊(ISTIC); 0; 12; 2331-2336; 29
语种	中文
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/229166]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	任杰,王炳武,陈志达,等. 密度泛函理论在分子磁学中的应用——混合价三核锰配合物磁性的理论研究, Application of Density Functional Theory to Molecular Magnetism - Theoretical Study on Magnetic Properties of Mixed-valence Trinuclear Manganese Compounds[J]. 高等学校化学学报,2008.
APA	任杰,王炳武,陈志达,&徐光宪.(2008).密度泛函理论在分子磁学中的应用——混合价三核锰配合物磁性的理论研究.高等学校化学学报.
MLA	任杰,et al."密度泛函理论在分子磁学中的应用——混合价三核锰配合物磁性的理论研究".高等学校化学学报 (2008).