“Molecular spintronics: Challenges for first-principles descriptions”

 Using 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 [1]. For interpreting experimental data and for suggesting new experiments, theoretical simulations and concepts are often necessary. First-principles theoretical approaches have the advantage of being independent of system-specific fit parameters and therefore in principle predictive, but in practice, compromises between accuracy and computational feasibility imply that for molecular spintronics and electronics [2], a reliable first-principles description may be elusive. We illustrate the resulting challenges as well as successes for examples such as chiral induced spin selectivity [3,4,5] and related spin-orbit effects [6], and length-dependent charge delocalization in molecular wires [7,8].

[1] E. Coronado, Nature Rev. Mater. 5, 87-104 (2020).

[2] G. C. Solomon, J. R. Reimers, N. S. Hush, J. Chem. Phys. 122, 224502 (2005).

[3] R. Naaman, Y. Paltiel, D. H. Waldeck, Nature Rev. 3, 250-260 (2019).

[4] M. S. Zöllner, S. Varela, S., E. Medina, V. Mujica, C. Herrmann, J. Chem. Theory Comput., 16, 2914-2929 (2020).

[5] M. S. Zöllner, A. Saghatchi, V. Mujica, C. Herrmann, J. Chem. Theory Comput. 16, 7357-7371 (2020).

[6] M. M. R. Moayed, T. Bielewicz, M. S. Zöllner, C. Herrmann, C. Klinke, Nature Commun. 8, 15721 (2017).

[7] S. Kröncke, C. Herrmann, J. Chem. Theor. Comput. 15, 165−177 (2019).

[8] S. Kröncke, C. Herrmann, J. Chem. Theor. Comput. 16, 10, 6267-6279 (2020).

Participante: Dra. Carmen Herrmann

Institución: University of Hamburg (Alemania)

Fecha y hora: Este evento terminó el Miércoles, 19 de Enero de 2022