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On-surface synthesis of super-heptazethrene

Shantanu Mishra1, Jason Melidonie2, Kristjan Eimre1, Sebastian Obermann2, Oliver Gröning1*, Carlo A. Pignedoli1*, Pascal Ruffieux1, Xinliang Feng2, Roman Fasel1,3*

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 Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland

* Corresponding authors emails: oliver.groening@empa.ch, carlo.pignedoli@empa.ch, roman.fasel@empa.ch
DOI10.24435/materialscloud:jw-kq [version v1]

Publication date: Jul 29, 2020

How to cite this record

Shantanu Mishra, Jason Melidonie, Kristjan Eimre, Sebastian Obermann, Oliver Gröning, Carlo A. Pignedoli, Pascal Ruffieux, Xinliang Feng, Roman Fasel, On-surface synthesis of super-heptazethrene, Materials Cloud Archive 2020.84 (2020), doi: 10.24435/materialscloud:jw-kq.


Zethrenes are model diradicaloids with potential applications in spintronics and optoelectronics. Despite a rich chemistry in solution, on-surface synthesis of zethrenes has never been demonstrated. This record contains data to support our recent publication where we report the on-surface synthesis of super-heptazethrene on Au(111). Scanning tunneling spectroscopy investigations reveal that super-heptazethrene exhibits an exceedingly low HOMO–LUMO gap of 230 meV and, in contrast to its open-shell singlet ground state in the solution phase and in the solid-state, likely adopts a closed-shell ground state on Au(111).

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File name Size Description
13.5 KiB ReadME file in yaml format describing the files contained in the record
220.5 MiB AiiDA nodes of the calculations performed for the molecules on substrates
13.9 MiB Tar file containing all files listed in ReadME.yaml


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

Journal reference
S. Mishra, J. Melidonie, K. Eimre, S. Obermann, O. Gröning, C.A. Pignedoli, P. Ruffieux, X. Feng, R. Fasel, Chem. Commun. 56, 7467--7470 (2020). doi:10.1039/D0CC02513E


SNSF CSCS ERC on surface synthesis ab initio diradicaloid

Version history:

2020.84 (version v1) [This version] Jul 29, 2020 DOI10.24435/materialscloud:jw-kq