The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study

doi:10.1039/c1cp22928a

	The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study
	Yin, Bing 1,2; Li, Jianli 1; Bai, Hongcun 3; Wen, Zhenyi 1,2; Jiang, Zhenyi 2; Huang, Yuanhe 4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2012
卷号	14 页码:1121-1130
ISSN号	1463-9076
DOI	10.1039/c1cp22928a
文献子类	Article
英文摘要	The structures, relative stabilities, vertical detachment energies and magnetic coupling properties of a series of manganese-based dinuclear superhalogens and their isoelectronic analogues are explored via a combined density functional theory and broken symmetry study. Both the capabilities of various exchange-correlation functionals and basis set effects are investigated. The large magnitudes of the calculated exchange coupling constants indicate clearly the apparent molecular magnetism of these new types of superhalogen. Encouragingly, the high possibility of the coexistence of both high stability and strong magnetic coupling in these new polynuclear superhalogens is also confirmed. Besides these, the larger magnitudes of the calculated coupling constants of iron-based clusters here, compared with the homodinuclear [Mn2Cl5](-) cluster, demonstrate the possibility of the existence of strong magnetic coupling in potential iron-based homo-and heterodinuclear superhalogens. The analysis of spin density distribution is also performed in order to understand the coupling mechanisms.
WOS关键词	TRANSITION-METAL-COMPLEXES ; ELECTRON-BINDING ENERGIES ; GENERALIZED GRADIENT APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; GAUSSIAN-BASIS SETS ; BINUCLEAR COMPLEXES ; POLYNUCLEAR COMPLEXES ; EXCHANGE INTERACTION ; ATOMS ; BIRADICALS
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000299271800006
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/47787]
专题	中国科学院近代物理研究所
通讯作者	Yin, Bing
作者单位	1.NW Univ Xian, MOE Key Lab Synthet & Nat Funct Mol Chem, Shaanxi Key Lab Physicoinorgan Chem, Coll Chem & Mat Sci, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 3.Ningxia Univ, Key Lab Energy Source & Chem Engn, State Key Lab Cultivat Base Nat Gas Convers, Ningxia 750021, Peoples R China 4.Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China
推荐引用方式 GB/T 7714	Yin, Bing,Li, Jianli,Bai, Hongcun,et al. The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2012,14:1121-1130.
APA	Yin, Bing,Li, Jianli,Bai, Hongcun,Wen, Zhenyi,Jiang, Zhenyi,&Huang, Yuanhe.(2012).The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,14,1121-1130.
MLA	Yin, Bing,et al."The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14(2012):1121-1130.