The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism versus Antiferromagnetism

Aravena, Daniel; Ruiz, Eliseo

Keywords: magnetic properties, exchange interactions, density functional calculations, quantum chemistry, ferromagnetic interactions

Abstract

The sign of the exchange interaction in dinuclear CrIIINi II 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 exchange coupling constant, provided a reasonable correlation between the different types of CrIIINiII complexes when using biorthogonalized orbitals. We also examined the exchange interactions in two polynuclear CrIIINiII complexes: a Cr7Ni ring and an S-shaped Cr12Ni3 complex. We concluded that both systems exhibit antiferromagentic interactions, and that the Cr III⋯NiII interactions are similar in value to the CrIII⋯CrIII exchange couplings. © 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Más información

Título según SCOPUS: The dilemma of CrIIINiII exchange interactions: Ferromagnetism versus antiferromagnetism
Título de la Revista: CHEMISTRY-A EUROPEAN JOURNAL
Volumen: 17
Número: 32
Editorial: WILEY-V C H VERLAG GMBH
Fecha de publicación: 2011
Página de inicio: 8841
Página final: 8849
Idioma: English
DOI:

10.1002/chem.201100163

Notas: SCOPUS