Single-molecule magnetism by quantum chemistry methods: Fe ions within the Li3N lattice and fullerene-encapsulated 4f-electron compounds

被称为单分子磁体的磁性系统可以提供达到更高密度数据存储的方式。它们构成了当今一个非常活跃的研究领域。通过这个项目，我们想澄清几个重要方面的复杂的电子结构的铁基系统显示出色的单分子磁体的行为，也与碳笼包裹的f-电子单分子磁体。对于前者，我们将建立Fe价壳层组态和相对论多重态结构的所有相关细节。与此相关的是，在相同的环境中的Co离子的情况是有争议的，与1+和2+电离状态目前提出的过渡金属物种。对于后者，我们的目标是在一个清晰的画面有关的整体趋势沿着的各种类型的可能的原子配置方面的单网站磁各向异性和intersite交换，这将提供一般的指导方针，实验组工作的合成这样的化合物。

Magnetic systems referred to as single molecule magnets may provide a way to reach higher density data storage. They form nowadays a very active field of research. With this project, we would like to clarify several important aspects concerning the intricate electronic structure of Fe-based systems displaying outstanding single-molecule-magnet behavior and also of f-electron single molecule magnets with carbon-cage encasing. For the former we shall establish the Fe valence-shell configuration and all pertinent details of the relativistic multiplet structure. Relevant in this context is that for Co ions in the same environment the situation is controversial, with both 1+ and 2+ ionization states being presently proposed for the transition-metal species. For the latter we aim at a clear picture regarding the overall trends along the various types of possible atomic configurations with regard to both single-site magnetic anisotropy and intersite exchange; this will provide general guidelines to experimental groups working on the synthesis of such compounds.