Issue 7, 2014

Exchange interactions in [2 × 2] Cu(ii) grids: on the reliability of the fitting spin models

Abstract

This paper reports a theoretical analysis of the electronic structure and magnetic properties of a ferromagnetic Cu(II) [2 × 2] grid. The calculations confirm a quintet (S = 2) ground state and an energy-level distribution of the magnetic states in accordance with Heisenberg behaviour. The whole set of first- and second-neighbour magnetic coupling constants has been evaluated, all in agreement with the structure and arrangement of the Cu 3dx2y2 magnetic orbitals. The results indicate that the dominant interaction in the system is the ferromagnetic coupling between the nearest Cu sites. The calculated J values suggest a C2v spin–spin interaction pattern, instead of the D4h model employed in the magnetic data fit. However, both spin models provide similar plots of the thermal dependence of the susceptibility and magnetic moment data. This study highlights the fact that the spin models resulting from the fittings can be just effective models, capable of correctly reproducing the macroscopic properties, although not always in accordance with the microscopic interactions governing these properties.

Graphical abstract: Exchange interactions in [2 × 2] Cu(ii) grids: on the reliability of the fitting spin models

Article information

Article type
Paper
Submitted
08 Nov 2013
Accepted
30 Nov 2013
First published
02 Dec 2013

Dalton Trans., 2014,43, 2988-2996

Exchange interactions in [2 × 2] Cu(II) grids: on the reliability of the fitting spin models

C. J. Calzado and S. Evangelisti, Dalton Trans., 2014, 43, 2988 DOI: 10.1039/C3DT53168F

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