Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M = V, Ni) complexes

Lara Kabalan (1) , Samir F. Matar (1) , Cédric Desplanches (1) , Jean-François Létard (1) , M. Zakhour (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 LCPM - Laboratoire de Chimie Physique des Matériaux

A study at both the molecular and extended solid levels in the framework of DFT is carried out for KM[Cr(CN)6] (M = V, Ni). From molecular calculations, the exchange parameters J are obtained, pointing to the expected magnetic ground states, i.e., antiferromagnetic for M = V with J = 296.5 cm1 and ferromagnetic for M = Ni with J = +40.5 cm1. From solid state computations the same ground states and J magnitudes are confirmed from energy differences. Furthermore, an analysis of the site projected density of states and of the chemical bonding is developed in which the cyanide ion linkage is analyzed addressing some isomerism aspects.

Mots clés: DFT; Exchange parameters; Ferromagnets; Antiferromagnets; ASW; Gaussian and VASP methods; IR Raman

Domaines: Matériaux

Lara Kabalan, Samir F. Matar, Cédric Desplanches, Jean-François Létard, M. Zakhour. Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M = V, Ni) complexes. Chemical Physics, 2008, 352 (1-3), pp.85-91. ⟨10.1016/j.chemphys.2008.05.014⟩. ⟨hal-00322473⟩