title: 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 3dx(2) - y(2) 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 C(2v) spin-spin interaction pattern, instead of the D(4h) 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.
authors.affiliation: Departamento de Química Física, Universidad de Sevilla, c/ Profesor García González, s/n. E-41012, Sevilla, Spain. calzado@us.es.
authors.forename: Carmen J
authors.initials: CJ
authors.lastname: Calzado
authors.forename: Stefano
authors.initials: S
authors.lastname: Evangelisti