Electronic theory of magnetic multicenter complexes as logic-elements (A02)

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Compared to current computer technology based on nonmagnetic materials spin in molecular systems can significantly increase the information density (typically 1 active spin per 100 atoms in ligand-stabilized magnetic molecules compared to 1 charge carrier in 105 atoms in semiconductor devices). Additionally spin manipulation in general allows for a more gentle information manipulation compared to charge manipulation due to reduced energy differences. The main focus of the project A2 Hübner/Lefkidis for the second funding period will be the theoretical investigation of molecular systems synthesized within the Collaborative Research Center with two, three and four magnetic centers using quantum chemical wave function methods. In particular the project will study the most promising structure families found during the first funding period with respect to their functional cooperativity, synthesizability and experimental accessibility. The two center family consists of ligand-stabilized heterodinuclear Fe-Ru, Ni-Cu and Co-Ni, and homodinuclear Fe-Fe complexes. The three center complexes will comprise ConNi3-n (n=0-3) clusters (also with methanol/ethanol/water attached) as well as the linear ligand-stabilized homotrinuclear complex Fe3. The four center systems are bareNi4, and ligand-stabilized Fe-III 2MII 2 and Fe-III 2Ln2 complexes (where MII is NiII or FeII and Ln are lanthanide atoms). The project will address the following functional cooperativity effects: spin density distribution, local spin flip and demagnetization, spin transfer between the centers, combined spin-charge dynamics on different centers, ERASE and SHIFT functionalities, as well as AND/OR gates with and without external magnetic.