Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 26: Focus Session: Spin Phenomena in Chiral Molecular Systems I (joint session O/TT)
O 26.7: Topical Talk
Dienstag, 19. März 2024, 12:45–13:15, MA 141
First-principles approaches to chiral induced spin selectivity — •Carmen Herrmann1,2, Sumit Naskar1, Ulrich Pototschnig1, Aida Saghatchi1, and Vladimiro Mujica3 — 1University of Hamburg, Department of Chemistry, HARBOR Bldg. 610, Luruper Chaussee 149, 22761 Hamburg, Germany — 2The Hamburg Centre of Ultrafast Imaging, Hamburg, Germany — 3School of Molecular Sciences, Arizona State University, Tempe, Arizona 85287-1604, USA
Exploring the spin degree of freedom offers fascinating options for nanoscale functionality, and also provides new experimental data for improving our insight into fundamental aspects of nonequilibrium physics at that scale. Chiral induced spin selectivity (CISS) is a particularly intriguing example of this, as it leads to spin preferences in electrons transported through chiral molecules, even though the molecules themselves are diamagnetic. Its underlying mechanism is still not understood [1]. We discuss recent progress in the first-principles description of CISS [2-6], such as the importance of exchange and the buildup of nonequilibrium spin in the junction. [1] F. Evers et al., Adv. Mater. 34, 2106629 (2022). [2] V. V. Maslyuk, R. Gutierrez, A. Dianat, V. Mujica, G. Cuniberti, J. Phys. Chem. Lett. 9, 5453 (2018). [3] Y. Liu, J. Xiao, J. Koo et al, Nat. Mater. 20, 638 (2021). [4] M. Zöllner, S. Varela, E. Medina, V. Mujica, C. Herrmann, J. Chem. Theory Comput., 16, 2914 (2020) [5] M. Zöllner, A. Saghatchi, V. Mujica, C. Herrmann, J. Chem. Theory Comput., 16, 7357 (2020) [6] S. Naskar, V. Mujica, C. Herrmann, J. Phys. Chem. Lett. 14, 694 (2023).
Keywords: density functional theory; chirality; molecular electronics; molecular spintronics; molecules