The DFT rationalization of exchange and anisotropy in one-dimensional d-p magnets: The [MnIII(porphyrin)][TCNE] case study

被引：9

作者：

Cimpoesu, Fanica ^{[1
]}

Ferbinteanu, Marilena ^{[2
]}

Frecus, Bogdan ^{[3
]}

Girtu, Mihai A. ^{[3
]}

机构：

[1] Inst Phys Chem, Bucharest 060021, Romania

[2] Univ Bucharest, Dept Inorgan Chem, Bucharest 020462, Romania

[3] Ovidius Univ Od Constanta, Dept Phys, Constanta 900527, Romania

来源：

POLYHEDRON | 2009年 / 28卷 / 9-10期

关键词：

Manganese porphyrin; Density functional theory; Exchange interactions; Ligand Field modeling; Magnetic anisotropy; TETRACYANOETHENIDE; MANGANESE(III); PARAMETERS; FAMILY; ORDER; CHAIN;

D O I：

10.1016/j.poly.2009.01.014

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We report here numerical experiments, modeling and interpretations dealing with the magnetic interactions necessary for building nano-scale magnets in quasi-one-dimensional systems based on the assembling of [Mn(porphyrin)](+) magnetically anisotropic d units and TCNE-p-type spin carriers. The magnetic ordering and its coupling parameter are studied by Broken Symmetry OFT calculations for various model structures, allowing for the rationalization of geometry dependence of the effective exchange. The roles of the phenyl substituent, as well as of the basis set and the DFT functional used in the computation are discussed. The intrinsic anisotropy of these systems is studied in an original manner, extracting Ligand Field and Spin Orbit parameters by combined fits to non-relativistic and relativistic DFT calculations, allowing the explicit estimation of the Zero Field Splitting parameters. (c) 2009 Elsevier Ltd. All rights reserved.

引用

页码：2039 / 2043

页数：5

共 27 条

[1]

[Anonymous], 2017, J MOL STRUCT, DOI DOI 10.1016/J.MOLSTRUC.2017.03.014

[2] Calculation of spin-orbit coupling within the LFDFT:: Applications to [NiX4]2- (X=F-, Cl-, Br-, I-) [J].