Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M = V, Ni) complexes
Language
en
Article de revue
This item was published in
Chemical Physics. 2008, vol. 352, n° 1-3, p. 85-91
Elsevier
English Abstract
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 ...Read more >
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.Read less <
English Keywords
DFT
Exchange parameters
Ferromagnets
Antiferromagnets
ASW
Gaussian and VASP methods
IR Raman
Origin
Hal imported