Berlin 2024 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 26: Nanotubes and Nanoribbons
TT 26.8: Vortrag
Dienstag, 19. März 2024, 11:15–11:30, H 3007
Ab-initio study of electromigration forces on atoms on graphene nanoribbons — •Susanne Leitherer1, Mads Brandbyge2, and Gemma C. Solomon1,3 — 1Nano-Science Center and Department of Chemistry, Copenhagen University,Denmark — 2Department of Physics, Technical University of Denmark,Denmark — 3NNF Quantum Computing Programme, Niels Bohr Institute, University of Copenhagen, Denmark
In this contribution, we study the electromigration of atoms on 2D armchair graphene nanoribbons, as investigated in recent scanning probe experiments [1], employing first principles electronic structure and transport calculations [2]. Our findings show that the electromigration forces on the adatoms are related to the induced charges in the adsorbate-surface bonds rather than only to the induced atomic charges [3]. A left/right effective bond order can be used to predict the force direction. Focusing in particular on 3d transition metal atoms, we show how a simple model of a metal atom on benzene can explain the forces in an inorganic chemistry picture. Our study demonstrates that models including the ligand field of the atoms might provide a better understanding of adsorbate migration on 2D surfaces under non-equilibrium conditions.
[1] T. Preis et al., Nano Lett. 21 (2021) 8794
[2] N. Papior et al., Comput. Phys. Commun. 212 (2017) 8
[3] S.Leitherer et al., JACS-Au (2023, accepted)
Keywords: Electromigration forces; Ab-initio; Graphene nanoribbons; Density functional theory; Atom migration