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 cm-1 and ferromagnetic for M = Ni with J = +40.5 cm-1. 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.
- ASW, Gaussian and VASP methods
- Exchange parameters
- IR Raman
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics