Centro Universitario de la Defensa, Academia General Militar, 50090 Zaragoza, Spain.
Dalton Trans. 2012 Nov 28;41(44):13556-67. doi: 10.1039/c2dt31388j. Epub 2012 Aug 31.
Due to their usual large magnetic moments and large magnetic anisotropy lanthanide ions are investigated for the search of Single Molecule Magnets with high blocking temperature. However, the low symmetry crystal environment, the complexity of the electronic states or the non-collinearity of the magnetic anisotropy easy-axes in polynuclear systems make the rationalization of the magnetic behaviour of lanthanide based molecular systems difficult. In this perspective article we expose a methodology in which the use of additional characterization techniques, like single crystal magnetic measurements or luminescence experiments, complemented by relativistic ab initio calculations and a suitable choice of spin Hamiltonian models, can be of great help in order to overcome such difficulties, representing an essential step for the rational design of lanthanide based Single Molecule Magnets with enhanced physical properties.
由于镧系离子通常具有较大的磁矩和较大的各向异性，因此它们被广泛研究用于寻找具有高阻塞温度的单分子磁体。然而，在多核体系中，由于低对称性的晶体环境、电子态的复杂性或磁各向异性易轴的非共线，使得镧系配合物分子体系的磁行为难以合理化。在本文中，我们提出了一种方法，该方法使用附加的表征技术，如单晶磁性测量或发光实验，结合相对论从头算计算和合适的自旋哈密顿模型的选择，可以极大地帮助克服这些困难，代表了合理设计具有增强物理性质的镧系单分子磁体的重要步骤。
