Density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4 core

Javier Tercero; Eliseo Ruiz; Santiago Alvarez; Antonio Rodríguez-Fortea; Pere Alemany

doi:10.1039/B604344P

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Density functional study of magnetostructural correlations in cubane complexes containing the Cu₄O₄ core†‡

Javier Tercero,^a Eliseo Ruiz,^a Santiago Alvarez,^a Antonio Rodríguez-Fortea^b and Pere Alemany^c

Author affiliations

^a Departament de Química Inorgànica and Centre de Recerca en Química Teòrica (CERQT), Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain
E-mail: eliseo.ruiz@qi.ub.es
Fax: +34 93 490 77 25

^b Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo s/n, Tarragona, Spain

^c Departament de Química Física and Centre de Recerca en Química Teòrica (CERQT), Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain

Abstract

A study of the magnetostructural correlations in polynuclear complexes containing a Cu₄O₄ cubane structure has been carried out employing theoretical calculations based on Density Functional Theory. We have analyzed independently the magnetic properties of three different families of cubane complexes, classified according to the number of short and long Cu⋯Cu distances as 2 + 4, 4 + 2 or 6 + 0. The results indicate that coupling through four short Cu–O bridges can be from weakly ferromagnetic to strongly antiferromagnetic, while that through two or three short bridges can be from moderately ferromagnetic to weakly antiferromagnetic.

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Article information

DOI: https://doi.org/10.1039/B604344P
Article type: Paper
Submitted: 24 Mar 2006
Accepted: 02 May 2006
First published: 19 May 2006

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J. Mater. Chem., 2006,16, 2729-2735

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Density functional study of magnetostructural correlations in cubane complexes containing the Cu₄O₄ core

J. Tercero, E. Ruiz, S. Alvarez, A. Rodríguez-Fortea and P. Alemany, J. Mater. Chem., 2006, 16, 2729 DOI: 10.1039/B604344P

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Journal of Materials Chemistry