The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism

被引：2

作者：

Aravena, Daniel ^{[1
,2
]}

Ruiz, Eliseo ^{[1
,2
]}

机构：

[1] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain

[2] Univ Barcelona, Inst Recerca Quim Teor & Computac, E-08028 Barcelona, Spain

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2011年 / 17卷 / 32期

关键词：

density functional calculations; exchange interactions; ferromagnetic interactions; magnetic properties; quantum chemistry; DENSITY-FUNCTIONAL THEORY; HEPTANUCLEAR HETEROBIMETALLIC COMPLEXES; HEXACYANOMETALATE MOLECULAR CHEMISTRY; TRANSITION-METAL-COMPLEXES; MAGNETIC-PROPERTIES; COUPLING-CONSTANTS; POLYNUCLEAR COMPLEXES; CRYSTAL-STRUCTURES; TETRANUCLEAR; NUCLEARITY;

D O I：

10.1002/chem.201100163

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The sign of the exchange interaction in dinuclear (CrNiII)-Ni-III complexes was analyzed using theoretical methods based on density functional theory. This approach allowed us to reproduce the experimental J values correctly. In addition, the Kahn-Briat model, which uses the square of the sum of the overlaps between the magnetic orbitals to correlate with the ex-change coupling constant, provided a reasonable correlation between the different types of (CrNiII)-Ni-III complexes when using biorthogonalized orbitals. We also examined the exchange interactions in two polynuclear (CrNiII)-Ni-III complexes: a Cr7Ni ring and an S-shaped Cr12Ni3 complex. We concluded that both systems exhibit antiferromagentic interactions, and that the Cr-III center dot center dot center dot Ni-II interactions are similar in value to the Cr-III center dot center dot center dot Cr-III exchange couplings.

引用

页码：8841 / 8849

页数：9

共 59 条

[1] Molecular routes for spin cluster qubits [J].