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DS: Fachverband Dünne Schichten

DS 4: Magnetic / Organic Interfaces, Spins in Organics and Molecular Magnetism (jointly with MA)

DS 4.10: Vortrag

Montag, 31. März 2014, 17:30–17:45, CHE 91

Magnetic Exchange Coupling of Iron-Porphyrin to c(2x2) Oxygen-reconstructed Co(100) Surfaces: Insights from Ab initio Theory — •Md. Ehesan Ali and Peter Oppeneer — Department of Physics and Astronomy, Uppsala University, Box 516, S-751 20 Uppsala, Sweden

The spin-interface magnetic properties of Fe-porphyrins adsorbed on c(2x2) oxygen-reconstructed Co(100) surfaces have been studied applying density functional theory.[1,2] The electrostatic interaction between electronegative oxygen atoms and the pi-electron cloud of the porphyrin plays a vital role in the binding mechanism of porphyrins to the oxygen-reconstructed surfaces. We have investigated this using various dispersion interactions included functionals in combination with the on-site Coulomb correlation corrected DFT+U method. The surface diffusion of porphyrin molecules is determined from finite-temperature ab initio molecular dynamics simulations, which reveal a promising possibility of controlling the interface magnetic properties upon controlling the molecule-surface dynamics.[3]

References: [1] M. Bernien, J. Miguel, C. Weis, Md. E. Ali et al., Phys. Rev. Lett. 102, 047202 (2009). [2] A. P. Weber, A. N. Caruso, E. Vescovo, Md. E. Ali et al., Phys. Rev. B 87, 184411 (2013). [3] Md. E. Ali and P. M. Oppeneer, Submitted.