Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M = V, Ni) complexes
Idioma
en
Article de revue
Este ítem está publicado en
Chemical Physics. 2008, vol. 352, n° 1-3, p. 85-91
Elsevier
Resumen en inglés
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 ...Leer más >
Palabras clave en inglés
DFT
Exchange parameters
Ferromagnets
Antiferromagnets
ASW
Gaussian and VASP methods
IR Raman