Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes

Details Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes

2008-02-25

arxiv.org/abs/0802.3619v1

Physics

Condensed Matter

Soft Condensed Matter

new results, 5 tables, 7 figs

Scientific paper

10.1016/j.chemphys.2008.05.014

A study at both the molecular and extended solid level in the framework 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.

Affiliated with

Also associated with

No associations

Rating

Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-603705