Assembling a bi-coordinated Cr complex for ferromagnetic nanorings:   insight from first-principles calculations

doi:10.1039/c6cp01908k

CORC > 北京大学 > 工学院

	Assembling a bi-coordinated Cr complex for ferromagnetic nanorings: insight from first-principles calculations
	Zhu, Guizhi ; Liu, Junyi ; Sun, Qiang ; Jena, Puru
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016
关键词	SINGLE-MOLECULE MAGNETS HETEROCYCLIC CARBENES GROUND-STATES SPINTRONICS DENSITY MODELS GRIDS
DOI	10.1039/c6cp01908k
英文摘要	Motivated by the recent synthesis of bi-coordinated transition metal organic complexes [Samuel, et al., Chem. Sci., 2015, 6, 31481, we have studied the structure and magnetic properties of a series of bi-coordinated transition metal based nanorings by folding quasi-1D chains. Among the cyclic alkyl(amino)carbine (CAAC) based quasi-1D chains (TM-CAAC, TM = Cr, Mn, Fe, Co, Ni), only Cr-CAAC is found to be ferromagnetic. First-principles calculations combined with Heisenberg-Dirac-van Vleck models were performed to understand the onset of robust ferromagnetism in Cr-based systems. With increasing size, the infrared intensity increases and the exchange energy oscillates. In particular, when the number, n, of TM-CAAC units is even and Larger than 3, the magnetic coupling in nanorings is stronger than that in quasi-1D chains. The band gap changes very slowly with size. More importantly, compared with the highly coordinated Cr single molecular magnets, the Low coordination of Cr ions enhances magnetic moment and stabilizes ferromagnetic coupling.; National Natural Science Foundation of China [NSFC-21173007, 11274023]; National Grand Fundamental Research 973 Program of China [2012CB921404]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579, DE-FG02-11ER46827]; SCI(E); PubMed; ARTICLE; sunqiang@pku.edu.cn; 27; 17868-17874; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/433305]
专题	工学院
推荐引用方式 GB/T 7714	Zhu, Guizhi,Liu, Junyi,Sun, Qiang,et al. Assembling a bi-coordinated Cr complex for ferromagnetic nanorings: insight from first-principles calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016.
APA	Zhu, Guizhi,Liu, Junyi,Sun, Qiang,&Jena, Puru.(2016).Assembling a bi-coordinated Cr complex for ferromagnetic nanorings: insight from first-principles calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS.
MLA	Zhu, Guizhi,et al."Assembling a bi-coordinated Cr complex for ferromagnetic nanorings: insight from first-principles calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016).