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

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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.