Berlin 2012 – scientific programme
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MA: Fachverband Magnetismus
MA 44: Joint Session "Spins in Organic Materials" (jointly with DS)
MA 44.8: Talk
Thursday, March 29, 2012, 18:30–18:45, H 1012
(contribution withdrawn) Theoretical modelling of electronic structure and exchange interactions for metal-phthalocyanines — •Wei Wu1,2, Andrew Fisher2, Nic Harrison3, Sandrine Heutz1, Tim Jones4, and Gabriel Aeppli2 — 1Department of Materials and London Centre for Nanotechnology, Imperial College London — 2UCL Department of Physics and Astronomy and London Centre for Nanotechnology, University College London — 3Department of Chemistry, Imperial College — 4Department of Chemistry, Warwick University
The theoretical understanding of exchange interactions in organics provides a key foundation for quantum molecular magnetism. Recent SQUID magnetometry of a well know organic semiconductor, copper-phthalocyanine [1,2] (CuPc) shows that it forms quasi-one-dimensional spin chains. Green's function perturbation theory and density functional theory simulations [3,4] are used to calculate exchange interactions and electronic structure for CuPc, CobaltPc, LithiumPc, and ChromiumPc. The exchange interactions depend strongly on stacking angles, but weakly on sliding angles. Our results qualitatively agree with the experiments and can guide experimentalists to synthesis novel materials.
[1] S. Heutz, et. al., Adv. Mat., 19, 3618 (2007) [2] Hai Wang, et. al., ACS Nano, 4, 3921 (2010) [3] Wei Wu, et. al., Phys. Rev. B 77, 184403 (2008) [4] Wei Wu, et. al., Phys. Rev. B 84, 024427 (2011)