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O: Fachverband Oberflächenphysik
O 108: Electron-Driven Processes at Surfaces and Interfaces
O 108.2: Vortrag
Donnerstag, 19. März 2020, 15:15–15:30, TRE Ma
Metastable Configurations of a Molecule on a Scanning Probe Tip — •hadi arefi1,2, marvin knol1,2, daniel corken3, frank s. tautz1,2, reinhard maurer3, and chrisitan wagner1,2 — 1Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich, 52425 Jülich, Germany — 2Jülich Aachen Research Alliance (JARA) Fundamentals of Future Information Technology, 52425 Jülich, Germany — 3Department of Chemistry, University of Warwick, Gibbet Hill, Coventry, CV4 7AL, United Kingdom
For scanning probe based molecular nanorobotics and tip-attached single molecule devices, the tip-molecule bonding scheme plays an important role, determining for example, the effective geometric degrees of freedom of the molecule. Exploring various bonding geometries of a PTCDA (3,4,9,10-perylene-tetracarboxylic acid dianhydride) molecule to a pyramid-shaped silver tip, we have studied the potential energy landscape of the molecule using density functional theory. Furthermore, we investigated the effect of the tip shape on the potential energy landscape. Our simulations as well as recent experiments indicate coherently that a bonding scheme different from the originally assumed single tip-molecule bond is present for the PTCDA / Ag-tip system and that the planar PTCDA with carbonyl groups forms two covalent bonds with the tip at sufficiently large tip-surface separations, in similarity to the upright standing PTCDA molecules on a pedestal of two addatoms on the surface [T. Esat, N. Friedrich, F. S. Tautz, and R. Temirov. Nature 558, 573 (2018)].