Regensburg 2010 – wissenschaftliches Programm
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KR: Fachverband Kristallographie
KR 10: Poster: Multiferroics (with MA, DF, KR, DS)
KR 10.8: Poster
Dienstag, 23. März 2010, 10:45–13:45, Poster A
DFT Studies Of A Magnetic Heptanuclear High-Spin Complex — •Stefan Leiding1, Andrei Postnikov2, Jürgen Schnack1, and Dirk Andrae1,3 — 1Bielefeld University, Germany — 2Paul Verlaine University Metz, France — 3Freie Universität Berlin, Germany
The synthesis of molecular magnets has undergone rapid progress in recent years, therefore the ability to tune the couplings between the spins of individual transition metal atoms by controlled attachment of molecular ligands is examined using spin-dependent density functional theory. [{(talent-Bu2)-{MnIII(solv)n}3}2{FeIII(CN)6}]3+ is a heptanuclear complex built via molecular recognition from three building blocks: two trinuclear manganese triplesalen units and one hexacyanometallate. In order to investigate the geometric and electronic effects on ferromagnetic coupling via the spin-polarization mechanism (well established in organic chemistry), we applied this mechanism to transition metal complexes. First of all we focus on much smaller fragments of the heptanuclear complex, e.g., the triplesalen ligand with three MnIII centers and the [(N,N’-ethylenebis(salicylaldimine)) MnIII(H2O)2]+ which contains only a single MnIII ion. The influence of the ligand folding in these complexes causes a change in the orientation of the magnetic orbitals and in the spin-polarizations. These properties are examined by Kohn-Sham DFT calculations with the SIESTA and the TURBOMOLE programs.