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Steering on-surface reactions through molecular steric hindrance and molecule-substrate van der Waals interactions

Shiyong Wang1, Tomohiko Nishiuchi2,3, Carlo A. Pignedoli1*, Xuelin Yao2, Marco Di Giovannantonio1, Yan Zhao4, Akimitsu Narita2, Xinliang Feng5, Klaus Müllen2, Pascal Ruffieux1, Roman Fasel1,6

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

2 Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany

3 Department of Chemistry, Graduate School of Science, Osaka University, Suita, 560-0043, Japan

4 Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Shenyang National Laboratory for Materials Science, School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai, 200240, China

5 Department of Chemistry and Food Chemistry, Technische Universität Dresden, Mommsenstrasse 4, 01062, Dresden, Germany

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

* Corresponding authors emails: carlo.pignedoli@empa.ch
DOI10.24435/materialscloud:d7-kq [version v1]

Publication date: Jan 30, 2023

How to cite this record

Shiyong Wang, Tomohiko Nishiuchi, Carlo A. Pignedoli, Xuelin Yao, Marco Di Giovannantonio, Yan Zhao, Akimitsu Narita, Xinliang Feng, Klaus Müllen, Pascal Ruffieux, Roman Fasel, Steering on-surface reactions through molecular steric hindrance and molecule-substrate van der Waals interactions, Materials Cloud Archive 2023.17 (2023), doi: 10.24435/materialscloud:d7-kq.


On-surface synthesis is a rapidly developing field involving chemical reactions on well-defined solid surfaces to access the synthesis of low-dimensional organic nanostructures which cannot be achieved via traditional solution chemistry. On-surface reactions critically depend on a high degree of chemoselectivity in order to achieve an optimum balance between the target structure and possible side products. In this record we provide data for the calculations that support a work that we recently published. In the published manuscript, we demonstrate the synthesis of graphene nanoribbons with a large unit cell based on steric hindrance-induced complete chemoselectivity as revealed by scanning probe microscopy measurements and density functional theory calculations. Our results disclose that combined molecule-substrate van der Waals interactions and intermolecular steric hindrance promote a selective aryl-aryl coupling, giving rise to high-quality uniform graphene nanostructures. The established coupling strategy has been used to synthesize two types of graphene nanoribbons with different edge topologies inducing a pronounced variation of the electronic energy gaps. The demonstrated chemoselectivity is representative of n-anthryl precursor molecules and may be further exploited to synthesize graphene nanoribbons with novel electronic, topological and magnetic properties with implications for electronic and spintronic applications.

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95 Bytes ReadMe file
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
3.0 MiB AiiDA archive file containing the nodes of all DFT calculations


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External references

Journal reference (Manuscript where the results are discussed)
S. Wang, T. Nishiuchi, C. A. Pignedoli, X. Yao, M. Di Giovannantonio, Y. Zhao , A. Narita, X. Feng, K. Müllen, P. Ruffieux, R. Fasel, Quantum Front. 1, 23 (2022) doi:10.1007/s44214-022-00023-9


MARVEL DFT SNSF graphene nanoribbons AiiDAlab on surface synthesis scanning probe microscopy

Version history:

2023.17 (version v1) [This version] Jan 30, 2023 DOI10.24435/materialscloud:d7-kq