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Topological Stone–Wales defects enhance bonding and electronic coupling at the graphene/metal interface
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Klein, Benedikt P., Ihle, Alexander, Kachel, Stefan R., Ruppenthal, Lukas, Hall, Samuel J., Sattler, Lars, Weber, Sebastian M., Herritsch, Jan, Jaegermann, Andrea, Ebeling, Daniel, Maurer, Reinhard J., Hilt, Gerhard, Tonner-Zech, Ralf, Schirmeisen, André and Gottfried, J. Michael (2022) Topological Stone–Wales defects enhance bonding and electronic coupling at the graphene/metal interface. ACS Nano, 16 (8). pp. 11979-11987. doi:10.1021/acsnano.2c01952 ISSN 1936-086X.
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WRAP-Topological-Stone–Wales-defects-bonding-electronic-coupling-interface-22.pdf - Accepted Version - Requires a PDF viewer. Download (1760Kb) | Preview |
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Official URL: https://doi.org/10.1021/acsnano.2c01952
Abstract
Defects play a critical role for the functionality and performance of materials, but the understanding of the related effects is often lacking, because the typically low concentrations of defects make them difficult to study. A prominent case is the topological defects in two-dimensional materials such as graphene. The performance of graphene-based (opto-)electronic devices depends critically on the properties of the graphene/metal interfaces at the contacting electrodes. The question of how these interface properties depend on the ubiquitous topological defects in graphene is of high practical relevance, but could not be answered so far. Here, we focus on the prototypical Stone–Wales (S–W) topological defect and combine theoretical analysis with experimental investigations of molecular model systems. We show that the embedded defects undergo enhanced bonding and electron transfer with a copper surface, compared to regular graphene. These findings are experimentally corroborated using molecular models, where azupyrene mimics the S–W defect, while its isomer pyrene represents the ideal graphene structure. Experimental interaction energies, electronic-structure analysis, and adsorption distance differences confirm the defect-controlled bonding quantitatively. Our study reveals the important role of defects for the electronic coupling at graphene/metal interfaces and suggests that topological defect engineering can be used for performance control.
Item Type: | Journal Article | ||||||||||||||||||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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SWORD Depositor: | Library Publications Router | ||||||||||||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Topological defects (Physics), Graphene -- Properties, Graphene | ||||||||||||||||||||||||||||||
Journal or Publication Title: | ACS Nano | ||||||||||||||||||||||||||||||
Publisher: | American Chemical Society (ACS) | ||||||||||||||||||||||||||||||
ISSN: | 1936-086X | ||||||||||||||||||||||||||||||
Official Date: | 23 August 2022 | ||||||||||||||||||||||||||||||
Dates: |
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Volume: | 16 | ||||||||||||||||||||||||||||||
Number: | 8 | ||||||||||||||||||||||||||||||
Page Range: | pp. 11979-11987 | ||||||||||||||||||||||||||||||
DOI: | 10.1021/acsnano.2c01952 | ||||||||||||||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||||||||||||||
Reuse Statement (publisher, data, author rights): | This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Nano, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see ACS Articles on Request ].” | ||||||||||||||||||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||||||||||||||||||||
Copyright Holders: | Copyright © 2022 American Chemical Society | ||||||||||||||||||||||||||||||
Date of first compliant deposit: | 6 September 2022 | ||||||||||||||||||||||||||||||
Date of first compliant Open Access: | 2 August 2023 | ||||||||||||||||||||||||||||||
RIOXX Funder/Project Grant: |
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