KM [Cr（CN）$_6$ ]（M = V，Ni）配合物磁性和化学键性质的分子和全固体DFT研究
Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes
摘要：
本文在分子水平和扩展固体水平上对KM[Cr（CN）$_6$ ]（M = V，Ni）进行了密度泛函理论研究。从分子计算中，获得交换参数J，指向预期的磁性基态，即，对于J = -296.5 cm $^{-1}$的M = V为反铁磁性，对于J = +40.5 cm $^{-1}$的M = Ni为铁磁性。从固态计算的相同的基态和J的大小确认从能量差。此外，网站投影的状态密度和化学键的分析，其中氰离子键分析解决一些异构方面。
英文摘要：
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.
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