Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 17: Spins on surfaces at the atomic scale – Poster
O 17.1: Poster
Montag, 9. März 2026, 18:00–20:00, P2
Conformational Control of Spin Lifetimes of a Single Molecule Magnet on a Metal Surface — •Sufyan Shehada1, Corina Urdaniz2, Manuel dos Santos Dias3, Christoph Wolf2, Dmitriy Borodin2, Andreas Heinrich2, Ruslan Temirov1, Jeongmin Oh1, Yujeong Bae2, F. Stefan Tautz1, Taner Esat1, and Samir Lounis4 — 1Peter Grünberg Institute (PGI-3), Forschungszentrum Jülich, Germany — 2IBS Center for Quantum Nanoscience (QNS), South Korea — 3Scientific Computing Department, STFC Daresbury Laboratory, United Kingdom — 4Institute of Physics, Martin-Luther-University Halle-Wittenberg, Germany
We present a first-principles study of a spin-engineered molecular nanostructure: a PTCDA molecule coordinated to two Fe atoms on an Ag(111) surface. This work complements recent STM-based quantum sensing experiments, where upright molecules were assembled on metallic pedestals to enable precise spin manipulation and nanoscale magnetic field detection using electron spin resonance [1-3]. Using density functional theory (DFT), we investigate how adsorption geometry influences exchange interactions and magnetic anisotropy energy in both standing and lying conformations. Incorporating DFT-derived parameters and experimental input, we developed a spin model to simulate spin relaxation dynamics [4-6]. This reveals how conformational control can regulate spin lifetimes at the single-molecule level.
[1] Esat et al., Nature ’18. [2] Esat et al., PRR ’23.[3] Esat et al., Nat. Nanotechnol. ’24. [4] Khajetoorians et al., Science ’13.[5] Delgado et al., Surf. Sci. ’14.[6] Hermenau et al., Nat. Commun. ’17.
Keywords: Magnetic anisotropy energy; DFT; Single-molecule; Spin lifetimes