Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Authors: Junzhi Liu1, Shantanu Mishra2, Carlo A. Pignedoli2*, Daniele Passerone2*, José I. Urgel2, Alberto Fabrizio3, Thorsten G. Lohr1, Ji Ma1, Hartmut Komber4, Martin Baumgarten5, Clemence Corminboeuf3, Reinhard Berger1, Pascal Ruffieux2, Klaus Müllen5, Roman Fasel6*, Xinliang Feng1

  1. Center for Advancing Electronics Dresden (cfaed) & Department of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany
  2. nanotech@surfaces Laboratory, Empa − Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland
  3. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 1015 Lausanne, Switzerland and Laboratory for Computational Molecular Design, École Polytechnique Fédérale de Lausanne, Avenue F.-A. Forel 2, 1015 Lausanne, Switzerland
  4. Leibniz-Institut für Polymerforschung Dresden e.V., Hohestraße 6, 01069 Dresden, Germany
  5. Max-Planck Institut für Polymerforschung, 55128 Mainz, Germany
  6. nanotech@surfaces Laboratory, Empa − Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland and Department of Chemistry and Biochemistry, University of Bern, 3012 Bern, Switzerland
  • Corresponding authors emails: carlo.pignedoli@empa.ch, daniele.passerone@empa.ch, roman.fasel@empa.ch

DOI10.24435/materialscloud:2019.0072/v1 (version v1, submitted on 25 October 2019)

How to cite this entry

Junzhi Liu, Shantanu Mishra, Carlo A. Pignedoli, Daniele Passerone, José I. Urgel, Alberto Fabrizio, Thorsten G. Lohr, Ji Ma, Hartmut Komber, Martin Baumgarten, Clemence Corminboeuf, Reinhard Berger, Pascal Ruffieux, Klaus Müllen, Roman Fasel, Xinliang Feng, Open-shell Non-benzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0072/v1.

Description

Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic hydrocarbons (PAHs, or namely nanographenes), necessitating a rational and atomically precise synthetic approach toward their fabrication. This record contains data supporting a recent work where, using a combined bottom-up in-solution and on-surface synthetic approach, we report the synthesis of nonbenzenoid open-shell nanographenes containing two pairs of embedded pentagonal and heptagonal rings.

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Files

File name Size Description
ReadMe.yaml
MD5MD5: 0b9dbc5faa4bcb96a2a5324751a25b6c
52.6 KiB README file in yaml format detailing the content of the record
Read_YAML.ipynb
MD5MD5: 0b0f0b7becf356e28bc102f693d2a2b0
14.5 KiB example of jupyter notebook to read the README.yaml file, extract files from the tar
and plot the raw version of experimental images
data.tgz
MD5MD5: 1028a3a723e68313c16c11cbf0d431e9
334.1 MiB tar file containing all data

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference (Manuscript where the data are discussed)
J. Liu, S. Mishra, C. Pignedoli, D. Passerone, J. I. Urgel, A. Fabrizio, T. Lohr, J. Ma, H. Komber, M. Baumgarten , C. Corminboeuf, R. Berger, P. Ruffieux, K. Müllen, R. Fasel, X. Feng J. Am. Chem. Soc. 141, 12011-12020 (2019) doi:10.1021/jacs.9b04718

Keywords

MARVEL/DD3 ab initio on surface synthesis nanographene scanning tunneling microscopy polycyclic aromatic hydrocarbons

Version history

25 October 2019 [This version]