Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 40: Spin Effects in Molecules at Surfaces (jointly with DS, MA)

O 40.2: Talk

Wednesday, March 13, 2013, 09:45–10:00, H23

Density Functional Investigation of a Phthalocyanine Based Spin Transfer Material — •Rico Friedrich¹, Susi Lindner², Torsten Hahn¹, Claudia Loose¹, Martin Knupfer², and Jens Kortus¹ — ¹TU Bergakademie Freiberg, Freiberg, Germany — ²IFW Dresden, Dresden, Germany

Interfaces were found to be of outstanding importance for electronic and spin transfer purposes especially in molecular spintronics [1]. Recently it has been demonstrated that an organic interface purely made from metal phthalocyanines namely manganese phthalocyanine (MnPc) and perfluorinated cobalt phthalocyanine (F₁₆CoPc) exhibits a charge and spintransfer at the interface between both molecules [2]. In this talk we present a systematic theoretical investigation of the phthalocyanine based dimer MnPc^δ+/F₁₆CoPc^δ− within density functional theory framework. For all considered stackings a charge transfer from MnPc to F₁₆CoPc is observed which outlines this behavior as an intrinsic property of the molecular pair. In addition a ferromagnetic coupling (S=2) of the molecular magnetic moments within the dimer is always observed due to 90^∘ superexchange and direct exchange contributions. The comparison of the calculated absorption spectra of the geometrical arrangements to the experimentally recorded electron energy-loss spectrum strongly indicates the β-geometry to be preferred over all others. Only for this geometry an experimentally observed excitation around 0.6 eV is reproduced by the calculation.

[1] S. Sanvito, Nature Physics 6, 562, (2010).

[2] S. Lindner et al., Phys. Rev. Lett. 109, 027601, (2012).