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Graphene nanoribbons with mixed cove-cape-zigzag edge structure

Prashant P. Shinde1*, Jia Liu1,2, Thomas Dienel3,1, Oliver Gröning1, Tim Dumslaff4, Markus Mühlinghaus4, Akimitsu Narita5, Klaus Müllen4, Carlo A. Pignedoli1, Roman Fasel1, Pascal Ruffieux1, Daniele Passerone1*

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

2 Department of Physics, University of Erlangen-Nürnberg, 91058 Erlangen, Germany

3 PARADIM, Department of Materials Science and Engineering, Cornell University, Ithaca, NY, USA

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

5 Okinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onnason, Kunigami-gun, Okinawa, Japan 904-0495

* Corresponding authors emails: shindepp7484@gmail.com, daniele.passerone@empa.ch
DOI10.24435/materialscloud:48-0e [version v1]

Publication date: Dec 01, 2021

How to cite this record

Prashant P. Shinde, Jia Liu, Thomas Dienel, Oliver Gröning, Tim Dumslaff, Markus Mühlinghaus, Akimitsu Narita, Klaus Müllen, Carlo A. Pignedoli, Roman Fasel, Pascal Ruffieux, Daniele Passerone, Graphene nanoribbons with mixed cove-cape-zigzag edge structure, Materials Cloud Archive 2021.202 (2021), https://doi.org/10.24435/materialscloud:48-0e


A recently developed bottom-up synthesis strategy enables the fabrication of graphene nanoribbons with well-defined width and non-trivial edge structures from dedicated molecular precursors. Here we discuss the synthesis and properties of zigzag nanoribbons (ZGNRs) modified with periodic cove-cape-cove units along their edges. Contrary to pristine ZGNRs, which show antiferromagnetic correlation of their edge states, the edge-modified ZGNRs exhibit a finite single particle band gap without localized edge states. We report the on-surface synthesis of such edge-modified ZGNRs and discuss tunneling conductance dI/dV spectra and dI/dV spatial maps that reveal a noticeable localization of electronic states at the cape units and the opening of a band gap without presence of edge states of magnetic origin. A thorough ab initio investigation of the electronic structure identifies the conditions under which antiferromagnetically coupled, edge-localized states reappear in the electronic structure. Further modifications of the ribbon structure are proposed that lead to an enhancement of such features, which could find application in nanoelectronics and spintronics. The record contains input files to reproduce the calculations discussed in the manuscript and the raw data of the experimental images discussed.

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MARVEL/DD3 graphene nanoribbons density-functional theory surface chemistry electronic structure

Version history:

2021.202 (version v1) [This version] Dec 01, 2021 DOI10.24435/materialscloud:48-0e