Dai Dadi, Whangbo Myung-Hwan
Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, USA.
Inorg Chem. 2005 Jun 13;44(12):4407-14. doi: 10.1021/ic050185g.
It was shown that high-spin d(6) ions at trigonal prism and linear two coordinate sites have uniaxial magnetic properties by calculating their low-lying eigenstates under the influence of crystal field and spin-orbit coupling and then determining their g-factors for the parallel and perpendicular directions. On the basis of our theoretical findings, we interpreted the uniaxial magnetic properties of Ca(3)Co(2)O(6) with high-spin Co(3+) (d(6)) ions at the trigonal prism sites and those of FeC(SiMe(3))(3) with high-spin Fe(2+) (d(6)) ions at linear two-coordinate sites, and discussed why compounds with high-spin d(6) ions at octahedral sites cannot have uniaxial magnetic properties.
通过计算在晶体场和自旋轨道耦合影响下的低能本征态，然后确定其平行和垂直方向的g因子，结果表明处于三角棱柱和线性二配位位点的高自旋d(6)离子具有单轴磁性质。基于我们的理论发现，我们解释了在三角棱柱位点具有高自旋Co(3+)（d(6)）离子的Ca(3)Co(2)O(6)以及在线性二配位位点具有高自旋Fe(2+)（d(6)）离子的FeC(SiMe(3))(3)的单轴磁性质，并讨论了为什么在八面体位点具有高自旋d(6)离子的化合物不能具有单轴磁性质。
