Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session P47: Magnetism of 2D Semiconductors, Dichalcogenides and Graphene
2:30 PM–5:06 PM,
Wednesday, March 4, 2020
Room: 710/712
Sponsoring
Unit:
GMAG
Chair: Scott Crooker, Los Alamos Natl Lab
Abstract: P47.00012 : Computational challenges in the characterization of magnetism for atomically precise nanographenes on noble metal substrates.*
Presenter:
Carlo Antonio Pignedoli
(Empa, Swiss Federal Laboratories for Materials Science and Technology)
Authors:
Carlo Antonio Pignedoli
(Empa, Swiss Federal Laboratories for Materials Science and Technology)
Kristjan Eimre
(Empa, Swiss Federal Laboratories for Materials Science and Technology)
Shantanu Mishra
(Empa, Swiss Federal Laboratories for Materials Science and Technology)
Doreen Beyer
(Faculty of Chemistry and Food Chemistry & Center for Advancing Electronics Dresden, Technical University of Dresden, Dresden, Germany)
Oliver Gröning
(Empa, Swiss Federal Laboratories for Materials Science and Technology)
Pascal Ruffieux
(Empa, Swiss Federal Laboratories for Materials Science and Technology)
Roman Fasel
(Empa, Swiss Federal Laboratories for Materials Science and Technology)
I will discuss present challenges for ab-initio simulations in understanding recent experiments reporting
evidence of magnetism for specific nanographenes supported on gold substrates. I will present both, cases of
non-Kekulé NGs where sublattice imbalance is responsible for magnetism, and of NGs where - despite absence
of sublattice imbalance - topological frustration in the underlying π-electron network generates uncompensated
radicals.
1O. Groening et al. Nature 560, 209–213 (2018)
2S. Mishra et al. Nature Commun. 9, 1714 (2018)
3S. Mishra et al. ACS Nano, 12, 11917 (2018)
4S. Mishra et al. J. Am. Chem. Soc. 141, 10621 (2019).
5J. Liu et al. J. Am. Chem. Soc. 141, 12011 (2019).
*This work was supported by the Swiss National Science Foundation, NCCR MARVEL
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