Shantanu Mishra^1*, Kun Xu², Kristjan Eimre¹, Komber Hartmut³, Ji Ma², Carlo A. Pignedoli¹, Roman Fasel^1,4, Xinliang Feng², Pascal Ruffieux^1*

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), https://doi.org/10.24435/materialscloud:av-cy

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
ReadMe.yaml MD5md5:1da0cf26d9aa2a23c3d7e39e54764382	25.7 KiB	ReadMe file in yaml format detailing the content of the record
data.tgz MD5md5:922fbacbe230f06d200c8dec5f1eb542	29.7 MiB	Compressed tar archive containing the files of the record
geo-pdos-stm-calculations.aiida MD5md5:4eda52134c942638a49ee6dee5f16a7a 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

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

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