DFT broken-symmetry exchange couplings calculation in a 1D chain of bridged iron basic carboxylates

被引：8

作者：

Albores, Pablo ^{[1
]}

Rentschler, Eva ^{[1
]}

机构：

[1] Johannes Gutenberg Univ Mainz, Inst Inorgan & Analyt Chem, D-55128 Mainz, Germany

来源：

POLYHEDRON | 2009年 / 28卷 / 9-10期

关键词：

Density functional theory; Broken-symmetry; Exchange coupling; Basic carboxylate; Magnetic properties; TRANSITION-METAL-COMPLEXES; PI-RADICAL LIGANDS; MAGNETIC CHARACTERIZATION; ELECTRONIC-STRUCTURES; AB-INITIO; HEISENBERG; CONSTANTS; INTEGRALS; SYSTEMS; CLUSTER;

D O I：

10.1016/j.poly.2008.10.061

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

DFT broken-symmetry calculations at the B3LYP level were carried out to evaluate the exchange coupling constants defined by the Heisenberg-Dirac-van Vleck spin Hamiltonian (HDvV), (H) over cap = -2J (S) over cap (a)(S) over cap (b), in a 1D chain of iron basic carboxylate cores [Fe3O(Piv)(6)(H2O)[ bridged by dicyanamide, and two related trinuclear Fe3O moieties. The chain complex was modeled as two Fe3O units that preserve all features of the repetitive unit in the infinite real system. All geometries were taken from the crystallographic data previously reported. The obtained calculated values for the J constants are in good agreement with experimental results. The weak anti-ferromagnetic inter-Fe3O core interaction along the chain is also reasonably accounted by the calculations. This methodology appears as a useful tool in the theoretical evaluation of exchange coupling constants in 1 D systems. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：1912 / 1916

页数：5