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- Title
On‐Surface Synthesis and Determination of the Open‐Shell Singlet Ground State of Tridecacene**.
- Authors
Zuzak, Rafal; Kumar, Manish; Stoica, Otilia; Soler‐Polo, Diego; Brabec, Jiri; Pernal, Katarzyna; Veis, Libor; Blieck, Remi; Echavarren, Antonio M.; Jelinek, Pavel; Godlewski, Szymon
- Abstract
The character of the electronic structure of acenes has been the subject of longstanding discussion. However, convincing experimental evidence of their open‐shell character has so far been missing. Here, we present the on‐surface synthesis of tridecacene molecules by thermal annealing of octahydrotridecacene on a Au(111) surface. We characterized the electronic structure of the tridecacene by scanning probe microscopy, which reveals the presence of an inelastic signal at 126 meV. We attribute the inelastic signal to spin excitation from the singlet diradical ground state to the triplet excited state. To rationalize the experimental findings, we carried out many‐body ab initio calculations as well as model Hamiltonians to take into account the effect of the metallic substrate. Moreover, we provide a detailed analysis of how the dynamic electron correlation and virtual charge fluctuation between the molecule and metallic surface reduces the singlet‐triplet band gap. Thus, this work provides the first experimental confirmation of the magnetic character of tridecacene.
- Subjects
SCANNING probe microscopy; AB-initio calculations; BAND gaps; ELECTRONIC structure; SPIN excitations; ELECTRON configuration
- Publication
Angewandte Chemie, 2024, Vol 136, Issue 9, p1
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.202317091