Magneto-Structural Correlations in a Family of (FeReIV)-Re-II(CN)(2)   Single-Chain Magnets: Density Functional Theory and Ab Initio   Calculations

doi:10.1021/ic402945j

CORC > 北京大学 > 化学与分子工程学院

	Magneto-Structural Correlations in a Family of (FeReIV)-Re-II(CN)(2) Single-Chain Magnets: Density Functional Theory and Ab Initio Calculations
	Zhang, Yi-Quan ; Luo, Cheng-Lin ; Wu, Xin-Bao ; Wang, Bing-Wu ; Gao, Song
刊名	inorganic chemistry
	2014
关键词	GAUSSIAN-BASIS SETS POLYNUCLEAR COMPLEXES EXCHANGE INTERACTION ATOMS LI ANISOTROPY APPROXIMATION MAGNETIZATION BARRIER SYSTEMS KR
DOI	10.1021/ic402945j
英文摘要	Until now, the expressions of the anisotropic energy barriers Delta(xi) and Delta(A), using the uniaxial magnetic anisotropy D, the intrachain coupling strength J, and the high-spin ground state S for single-chain magnets (SCMs) in the intermediate region between the Ising and the Heisenberg limits, were unknown. To explore this relationship, we used density functional theory and ab initio methods to obtain expressions of Delta(xi) and Delta(A) in terms of D, J, and S of six R4FeII-(ReCl4)-Cl-IV(CN)(2) (R = diethylformamide (1), dibutylformamide (2), dimethylformamide (3), dimethylbutyramide (4), dimethylpropionamide (5), and diethylacetamide (6)) SCMs in the intermediate region. The Delta(A) value for compounds 1-3 was very similar to the magnetic anisotropic energy of a single Fe-II, while the value of Delta(xi) was predicted using the exchange interaction of Fe-II with the neighboring Re-IV, which could be expressed as 2JS(Re)S(Fe). Similar to compounds 1-3, the anisotropy energy barrier Delta(A) of compounds 4 and 5 was also equal to (D-i - E-i)S-Fe(2), but the correlation energy Delta(xi) was closely equal to 2JS(Re)S(Fe)(cos 98.4 - cos 180) due to the reversal of the spins on the opposite Fe-II. For compound 6, one unit cell of (ReFeII)-Fe-IV was regarded as a domain wall since it had two different Re-IV-Fe-II couplings. Thus, the Delta(xi) of compound 6 was expressed as 4J '' SRe1Fe1SRe2Fe2, where J '' was the coupling constant of the neighboring unit cells of Re1Fe1 and Re2Fe2, and Delta(A) was equal to the anisotropic energy barrier of one domain wall given by D-Re1Fe1 (S-Re1Fe1(2) - 1/4).; Chemistry, Inorganic & Nuclear; SCI(E); PubMed; 2; ARTICLE; wangbw@pku.edu.cn; gaosong@pku.edu.cn; 7; 3503-3510; 53
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/149712]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Zhang, Yi-Quan,Luo, Cheng-Lin,Wu, Xin-Bao,et al. Magneto-Structural Correlations in a Family of (FeReIV)-Re-II(CN)(2) Single-Chain Magnets: Density Functional Theory and Ab Initio Calculations[J]. inorganic chemistry,2014.
APA	Zhang, Yi-Quan,Luo, Cheng-Lin,Wu, Xin-Bao,Wang, Bing-Wu,&Gao, Song.(2014).Magneto-Structural Correlations in a Family of (FeReIV)-Re-II(CN)(2) Single-Chain Magnets: Density Functional Theory and Ab Initio Calculations.inorganic chemistry.
MLA	Zhang, Yi-Quan,et al."Magneto-Structural Correlations in a Family of (FeReIV)-Re-II(CN)(2) Single-Chain Magnets: Density Functional Theory and Ab Initio Calculations".inorganic chemistry (2014).