Nicolo' Bassi^1*, Xiushang Xu², Feifei Xiang¹, Nils Krane¹, Carlo A. Pignedoli^1*, Akimitsu Narita², Roman Fasel^1,3, Pascal Ruffieux¹

1 nanotech@surfaces Laboratory, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland

2 Organic and Carbon Nanomaterials Unit, Okinawa Institute of Science and Technology Graduate University, Okinawa, Japan

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

* Corresponding authors emails: nicolo.bassi@empa.ch, carlo.pignedoli@empa.ch

DOI10.24435/materialscloud:95-xw [version v1]

Publication date: Dec 06, 2024

How to cite this record

Nicolo' Bassi, Xiushang Xu, Feifei Xiang, Nils Krane, Carlo A. Pignedoli, Akimitsu Narita, Roman Fasel, Pascal Ruffieux, Preferential graphitic-nitrogen formation in pyridine-extended graphene nanoribbons, Materials Cloud Archive 2024.190 (2024), https://doi.org/10.24435/materialscloud:95-xw

Description

Graphene nanoribbons (GNRs), nanometer-wide strips of graphene, have garnered significant attention due to their tunable electronic and magnetic properties arising from quantum confinement. A promising approach to manipulate their electronic characteristics involves substituting carbon with heteroatoms, such as nitrogen, with different effects predicted depending on their position. In a recent publication, we present the extension of the edges of 7-atom-wide armchair graphene nanoribbons (7-AGNRs) with pyridine rings, achieved on a Au(111) surface via on-surface synthesis. High-resolution structural characterization confirms the targeted structure, showcasing the pre-dominant formation of carbon-nitrogen (C-N) bonds (over 90% of the units) during growth. This favored bond formation pathway is elucidated and confirmed through density functional theory (DFT) simulations. Furthermore, an analysis of the electronic properties reveals a reduction of the band gap of the GNR, accompanied by the presence of nitrogen-localized states. Our results underscore the successful formation of C-N bonds on the metal surface, providing insights for designing new GNRs that incorporate substitutional nitrogen atoms to precisely control their electronic properties. The record contains data that support the findings described in the publication.

Materials Cloud sections using this data

Files

File name	Size	Description
ReadMe.yaml MD5md5:40df00bab77689a5c11882f76f54888e	20.1 KiB	ReadMe file in yaml format detailing the content of the record
data.tgz MD5md5:34ff24d27d9d8370b3e42b3c2377d0cf	19.3 MiB	Compressed tar archive containing all files of the record
m559a.aiida MD5md5:c8ec61f8f70d9f1ba21a235361096013 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	3.5 GiB	Archive of AiiDA nodes to reproduce the calculations discussed in the manuscript

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

Keywords

MARVEL/P4 CSCS DFT AiiDAlab STM Nitrogen doping Graphene nanoribbons