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On-surface synthesis and characterization of super-nonazethrene

Elia Turco1*, Shantanu Mishra1,2, Jason Melidonie3, Kristjan Eimre1*, Sebastian Obermann3, Carlo A. Pignedoli1, Roman Fasel1,4*, Xinliang Feng3,5, Pascal Ruffieux1*

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

2 Present Address: IBM Research – Zurich, 8803 Rüschlikon, Switzerland

3 Faculty of Chemistry and Food Chemistry, and Center for Advancing Electronics Dresden, Technical University of Dresden, 01069 Dresden, Germany

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

5 Department of Synthetic Materials and Functional Devices, Max Planck Institute of Microstructure Physics, 06120 Halle, Germany

* Corresponding authors emails: elia.turco@empa.ch, kristjan.eimre@empa.ch, roman.fasel@empa.ch, pascal.ruffieux@empa.ch
DOI10.24435/materialscloud:j7-51 [version v1]

Publication date: Sep 20, 2021

How to cite this record

Elia Turco, Shantanu Mishra, Jason Melidonie, Kristjan Eimre, Sebastian Obermann, Carlo A. Pignedoli, Roman Fasel, Xinliang Feng, Pascal Ruffieux, On-surface synthesis and characterization of super-nonazethrene, Materials Cloud Archive 2021.151 (2021), doi: 10.24435/materialscloud:j7-51.

Description

This record contains data to support the findings discussed in our recent work on the synthesis and characterization of super-nonazethrene. Beginning with the early work of Clar et al. in 1955, zethrenes and their laterally-extended homologues, super-zethrenes, have been intensively studied in the solution phase, and are widely investigated as optical and charge transport materials. Super-zethrenes are also considered to exhibit an open-shell ground state. Zethrenes may thus serve as model compounds to investigate nanoscale π-magnetism. However, their synthesis is extremely challenging due to their high reactivity. In the work we report here a combined in-solution and on-surface synthesis of the hitherto largest zethrene homologue – super-nonazethrene – on Au(111). Using single-molecule scanning tunneling microscopy and spectroscopy, we show that super-nonazethrene exhibits an open-shell singlet ground state featuring a large spin polarization-driven electronic gap of 1 eV. We obtain real-space maps of the frontier molecular orbitals, and find that they correspond to singly occupied molecular orbitals. In consistence with the emergence of an open-shell ground state, high-resolution tunneling spectroscopy reveals inelastic singlet-triplet spin excitations in super-nonazethrene, characterized by a strong intramolecular magnetic exchange coupling of 51 meV. Further insights are gained by mean-field and many-body perturbation theory calculations. Given the paucity of zethrene chemistry on surfaces, our results therefore provide unprecedented access to large open-shell zethrene compounds amenable to scanning probe measurements, with potential application in molecular spintronics.

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ReadMe.yaml
MD5md5:62837b9d84c3b77a0bc6c650355ee677
20.2 KiB ReadMe file in yaml format listing the content of the record
data.tgz
MD5md5:c5242c13c74419d3ed1ec4928a13be9a
19.2 MiB Zipped tar file containing all files of the record
snz_ads-geometries.aiida
MD5md5:14502e34686ed0a7d7aa97b74131945b
2.7 MiB AiiDA archive containing the files for the geometry optimizations
snz_gw.aiida
MD5md5:c63fc222857e62bc06bd4cdbc1d957e8
1.0 MiB AiiDA archive containing the files for the GW calculations

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 (Manuscript where the results are presented)
E. Turco, S. Mishra, J. Melidonie, K. Eimre, S. Obermann, C. A. Pignedoli, R. Fasel, X. Feng, P. Ruffieux J. Phys. Chem. Lett. 12, 34, 8314–8319 (2021) doi:10.1021/acs.jpclett.1c02381

Keywords

MARVEL/DD3 nanographene ab initio simulations scanning tunneling microscopy zethrenes H2020 ERC Graphene flagship

Version history:

2021.151 (version v1) [This version] Sep 20, 2021 DOI10.24435/materialscloud:j7-51