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Synthesis and characterization of [7]triangulene

Shantanu Mishra1*, Kun Xu2, Kristjan Eimre1, Komber Hartmut3, Ji Ma2, Carlo A. Pignedoli1, Roman Fasel1,4, Xinliang Feng2, Pascal Ruffieux1*

1 Empa - Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, 8600 Dübendorf, Switzerland

2 Faculty of Chemistry and Food Chemistry, and Center for Advancing Electronics Dresden, Technical University of Dresden, 01062 Dresden, Germany

3 Leibniz-Institut für Polymerforschung Dresden e. V., Hohe Straße 6, 01069 Dresden, Germany

4 Department of Chemistry and Biochemistry, University of Bern, 3012, Bern, Switzerland

* Corresponding authors emails: shantanu.mishra@empa.ch, pascal.ruffieux@empa.ch
DOI10.24435/materialscloud:av-cy [version v1]

Publication date: Oct 28, 2021

How to cite this record

Shantanu Mishra, Kun Xu, Kristjan Eimre, Komber Hartmut, Ji Ma, Carlo A. Pignedoli, Roman Fasel, Xinliang Feng, Pascal Ruffieux, Synthesis and characterization of [7]triangulene, Materials Cloud Archive 2021.173 (2021), doi: 10.24435/materialscloud:av-cy.


In this record we provide data to support our recent findings related to the fabrication of [7]triangulene. Triangulene and its π-extended homologues constitute non-Kekulé polyradical frameworks with high-spin ground states, and are anticipated to be key components of organic spintronic devices. In our publication we report a combined in-solution and on-surface synthesis of the hitherto largest triangulene homologue, [7]triangulene (C78H24), consisting of twenty-eight benzenoid rings fused in a triangular fashion. We employ low-temperature scanning tunneling microscopy to confirm the chemical structure of individual molecules adsorbed on a Cu(111) surface. While neutral [7]triangulene in the gas phase is predicted to have an open-shell septet ground state; our scanning tunneling spectroscopy measurements, in combination with density functional theory calculations, reveal chemisorption of [7]triangulene on Cu(111) together with considerable charge transfer, resulting in a closed-shell state. Furthermore, substantial hybridization between the molecular orbitals of [7]triangulene is observed.

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25.7 KiB ReadMe file in yaml format detailing the content of the record
29.7 MiB Compressed tar archive containing the files of the record
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
182.2 MiB Archive file containing AiiDA nodes to reproduce the calculations for the molecules on the substrate


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External references

Journal reference (Manuscript where the results are discussed)
S. Mishra, K. Xu, K. Eimre, H. Komber, J. Ma, C. A. Pignedoli, R. Fasel, X. Feng and P. Ruffieux, Nanoscale 13, 1624-1628 (2021). doi:10.1039/D0NR08181G


triangulene nanographene DFT MARVEL/DD3 SNSF ERC Horizon 2020 Graphene flagship

Version history:

2021.173 (version v1) [This version] Oct 28, 2021 DOI10.24435/materialscloud:av-cy