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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.

Description

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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Files

File name Size Description
ReadMe.yaml
MD5md5:4c2e4965e58ced1f4658cbc457a467cb
13.5 KiB ReadME file in yaml format describing the files contained in the record
on-substrate-calculations.aiida
MD5md5:ac8f13043103fe7a15a0c9d41f9d01d8
220.5 MiB AiiDA nodes of the calculations performed for the molecules on substrates
data.tgz
MD5md5:6a0268b44aecb8a1f5c975644d97de95
13.9 MiB Tar file containing all files listed in ReadME.yaml

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

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

Keywords

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