Shantanu Mishra¹, Jason Melidonie², Kristjan Eimre¹, Sebastian Obermann², Oliver Gröning^1*, Carlo A. Pignedoli^1*, Pascal Ruffieux¹, Xinliang Feng², Roman Fasel^1,3*

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), https://doi.org/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).

Materials Cloud sections using this data

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 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	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.
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External references

Keywords

SNSF CSCS ERC on surface synthesis ab initio diradicaloid