Division of Quantum and Physical Chemistry, Katholieke Universiteit Leuven, Belgium.
J Am Chem Soc. 2012 Nov 14;134(45):18554-7. doi: 10.1021/ja309211d. Epub 2012 Nov 5.
A toroidal magnetic moment in the absence of conventional total magnetic moment is observed in a {Dy(6)} ring. The reason for the net toroidal arrangement of the local magnetic moments is the high symmetry of the complex in combination with strong intra-molecular dipolar interactions between Dy ions. The description of single-ion and inter-ion anisotropic magnetic interactions is achieved here for the first time fully ab initio, i.e., without use of phenomenological parameters.
在一个{ Dy(6)}环中观察到了在没有常规总磁矩的情况下的环形磁矩。局部磁矩的净环形排列的原因是配合强的 Dy 离子分子内偶极相互作用的复杂的高对称性。首次在这里通过完全从头计算(即不使用唯象参数)实现了对单离子和离子间各向异性磁相互作用的描述。