Ab initio calculations, synthesis and characterization of new homo- and heterodinuclear complexes with novel spin properties

This project consists of a closely co-ordinated theoretical (one student) and experimental (second student) investigation. It addresses spin switching and spin transfer in homo- and heterodinuclear complexes containing Mn, Fe, Co, Ni or Cu ions in a systematic way. Essential parts of this concept are the quantum chemical computation and the experimental determination of spin localization in these complexes, the results of both will directly guide future experiments with regard to which type of metal ions, ligand bridge and donor atoms, substitutional patterns of the peripheral ligands, or different coordination numbers at the metal sites should be employed in the synthesis of these new complexes. So far, there exist neither theoretical nor experimental studies on the effect of metallicity of the involved atoms or ligand conjugation on spin localization and transfer. Similar to the case of magnetic multilayers, a subtle interplay between spin localization and long-range interactions is expected.

Quantities to be computed within the theoretical part of this project include: total energy, magnetic coupling, magnetic anisotropy, linear and nonlinear (magneto-)optical conductivity, subpicosecond spin switching and transfer. The experimental part of this investigation includes the synthesis and characterization of new homo- and heterodinuclear transition metal complexes. In this way, theoretical prescreening closes the gap between computational prediction and chemical synthesis of dinuclear magnetic complexes on the one hand and their functionalization on the other hand.

Principal Investigators:

Prof. Dr. Wolfgang Hübner (Department of Physics, TU Kaiserslautern)

Prof. Dr. Hans-Jörg Krüger (Department of Chemistry, TU Kaiserslautern)