Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.343, 469-474, 2000
Theoretical study on necessary conditions for reversible photoinduced magnetization: Cobalt-iron cyanide system
We study metastability of the Cobalt-Iron Prussian blue compound. DFT calculations are performed for model clusters (a) (NC)(5)-Fe-CN-Co-(NC)(5) and (b) (NC)(5)-Fe-CN-Co-(NC)(3) (H2O)(2) and the energy difference between the low spin state (S = 0) and the high spin state (S = 1) is estimated. Correction due to impurity effect is evaluated and screening effect in a solid state is also discussed.