Regensburg 2025 – scientific programme

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O: Fachverband Oberflächenphysik

O 30: Surface Magnetism

O 30.2: Talk

Tuesday, March 18, 2025, 10:45–11:00, H11

Interaction of chiral molecules with magnetic substrates: An ongoing DFT puzzle — •Nicolae Atodiresei — Peter Grünberg Institute (PGI-1), Forschungszentrum Jülich, D-52425 Jülich

A challenging puzzle in surface science that has to be solved is the interplay between electron spin and molecular chirality. As an example, the interaction of chiral helical aromatic molecules with magnetic surfaces leads to an enantioselective adsorption, i.e. molecules of opposite handedness would preferentially adsorb to ferromagnetic islands with opposite magnetization [1]. In this talk, I will discuss how state-of-the-art spin-resolved ab initio simulations based on density functional theory calculations support and guide the interpretation of scanning tunneling microscopy experiments performed on the adsorption of heptahelicene molecule onto ferromagnetic cobalt islands.

The author acknowledges funding from CRC 1238 of the Deutsche Forschungsgemeinschaft and computing time granted on the supercomputer JURECA at Forschungszentrum Jülich.

[1] Mohammad Reza Safari et al., Adv. Mater. 36, 2308666 (2024)

Keywords: Surface Magnetism; Molecular Chirality; Van der Waals Interaction; Density Functional Theory