Regensburg 2025 – scientific programme

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O: Fachverband Oberflächenphysik

O 62: Focus Session Molecular Nanostructures on Surfaces: On-Surface Synthesis and Single-Molecule Manipulation III

O 62.7: Talk

Wednesday, March 19, 2025, 12:15–12:30, H24

Tip-induced nitrene generation — •Leonard-Alexander Lieske¹, Aaron Oechsle¹, Ilias Gazizullin², Matthias Krinninger³, Igor Rončević⁴, Florian Albrecht¹, Leonhard Grill², Friedrich Esch³, and Leo Gross¹ — ¹IBM Research Europe - Zurich, Rueschlikon, Switzerland — ²Physical Chemistry Department, University of Graz, Graz, Austria — ³Chair of Physical Chemistry and Catalysis Research Center, Department of Chemistry, TUM School of Natural Sciences, Technical University of Munich, Garching, Germany — ⁴Department of Chemistry, University of Manchester, Manchester, United Kingdom

We have successfully generated mono-, di- and trinitreno-s-heptazine by tip-induced chemistry from the precursor 2,5,8-triazido-s-heptazine[1,2] on bilayer NaCl and on bare Au(111). The precursor’s azide groups are cleaved off sequentially in a controlled manner, demonstrating the generation of single molecules with one, two and three nitrene moieties, which are highly reactive.[3] We characterized the mono-, di- and trinitrene species by high-resolution atomic force microscopy with CO functionalized tips[4] and by scanning tunneling microscopy. Broken-symmetry density functional theory and multi-reference complete active space calculations of inter- and intra-nitrene exchange couplings J and J* suggest a high-spin (S = 3) ground state for trinitreno-s-heptazine. [1] D. Miller et al., J. Am. Chem. Soc., 126, 5372 (2004). [2] M. Krinninger et al., Chem. Mater., 35, 6762 (2023). [3] M. Janssen et al., Science, 385, 318 (2024). [4] L. Gross et al., Science, 325, 1110 (2009).

Keywords: Tip-induced chemistry; Atomic force microscopy; On-surface synthesis; Broken-symmetry density functional theory