Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects

In Press.

Detalles Bibliográficos
Autores: Polynskaya, Yulia G., Lebedeva, Irina, Knizhnik, Andrey A., Popov, Andrey M., Vyrko, Sergey A., Poklonski, Nikolai A.
Tipo de recurso: artículo
Estado:Versión enviada para evaluación y publicación
Fecha de publicación:2026
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::e0f110a36bd33335406a722db83f091a
Acceso en línea:http://hdl.handle.net/10261/431426
Access Level:acceso abierto
Palabra clave:Graphene
Kinetic modeling
Edge reconstruction
Density functional theory
Topological defects
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dc.title.none.fl_str_mv Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
title Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
spellingShingle Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
Polynskaya, Yulia G.
Graphene
Kinetic modeling
Edge reconstruction
Density functional theory
Topological defects
title_short Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
title_full Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
title_fullStr Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
title_full_unstemmed Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
title_sort Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defects
dc.creator.none.fl_str_mv Polynskaya, Yulia G.
Lebedeva, Irina
Knizhnik, Andrey A.
Popov, Andrey M.
Vyrko, Sergey A.
Poklonski, Nikolai A.
author Polynskaya, Yulia G.
author_facet Polynskaya, Yulia G.
Lebedeva, Irina
Knizhnik, Andrey A.
Popov, Andrey M.
Vyrko, Sergey A.
Poklonski, Nikolai A.
author_role author
author2 Lebedeva, Irina
Knizhnik, Andrey A.
Popov, Andrey M.
Vyrko, Sergey A.
Poklonski, Nikolai A.
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Russian Science Foundation
Russian Academy of Sciences
European Commission
Agencia Estatal de Investigación (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Generalitat de Catalunya
dc.subject.none.fl_str_mv Graphene
Kinetic modeling
Edge reconstruction
Density functional theory
Topological defects
topic Graphene
Kinetic modeling
Edge reconstruction
Density functional theory
Topological defects
description In Press.
publishDate 2026
dc.date.none.fl_str_mv 2026
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
Preprint
info:eu-repo/semantics/submittedVersion
format article
status_str submittedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/431426
url http://hdl.handle.net/10261/431426
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/CEX2021-001214-S
https://doi.org/10.1016/j.flatc.2026.101053
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instname_str Consejo Superior de Investigaciones Científicas (CSIC)
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spelling Is complete reconstruction of zigzag graphene edge possible? Kinetics of formation and annihilation of residual topological defectsPolynskaya, Yulia G.Lebedeva, IrinaKnizhnik, Andrey A.Popov, Andrey M.Vyrko, Sergey A.Poklonski, Nikolai A.GrapheneKinetic modelingEdge reconstructionDensity functional theoryTopological defectsIn Press.The raw data required to reproduce these findings and kinetic model are available to download from https://doi.org/10.5281/zenodo.18700786 and https://doi.org/10.5281/zenodo.18755409, respectively.Ab initio calculations are performed to investigate the reconstruction of zigzag graphene edges beyond the initial nucleation of a 57 pair and growth of reconstructed edge domains composed of 57 pairs. We calculate the energetic profiles for the final steps of domain coalescence, which result in the formation of residual topological defects serving as domain boundaries. The energy barriers for these steps range from 0.8 to 1.6 eV, indicating that they do not limit the rate of the overall reconstruction process. 7557 defect with neighboring pentagons is found to be energetically unfavourable and prone to the inclusion of a hexagon pair between the pentagons. Possible atomistic pathways for diffusion of the residual defects are proposed and analyzed, with calculated barriers ranging from 1.3 to 2.2 eV. The most mobile defect is identified as a hexagon separating two domains with the same 57 pair orientation (57657). Among defects separating domains with different orientations, those with proximal pentagons (7557 and 75657) exhibit significantly higher mobility than those with adjacent heptagons (5775 and 57675). Furthermore, defects containing a hexagon between domains (57675 and 75657) are found to be less mobile than their counterparts (5775 and 7557). Based on these results and kinetic modeling, we predict the temperature-dependent lifetimes of residual defects prior to their annihilation. Our results demonstrate that complete reconstruction of the zigzag edge is feasible at temperatures above 600 K. Analytical estimates are derived to explain the time and length scales governing the entire reconstruction process.Y.G.P. and A.M.P. acknowledge the support by the Russian Science Foundation grant No. 23-42-10010, https://rscf.ru/en/project/23-42-10010/. A.M.P. acknowledges the support by project FFUU-2024-0003 of the Institute of Spectroscopy of the Russian Academy of Sciences, Russia for the results described in Section 3. S.A.V. and N.A.P. acknowledge support by the Belarusian National Research Program “Convergence-2030”. IL acknowledges support from the EuroHPC JU under the MAX (Materials design at the Exascale) project (grant no. 101093374), and from the Spanish MCIN/AEI/10.13039/501100011033 and the European Union NextGenerationEU/PRTR through grant no. PCI2022-134972-2. ICN2 is supported by the CERCA programme (Generalitat de Catalunya) and the Severo Ochoa Centres of Excellence programme (grant no. CEX2021-001214-S), funded by MCIN/AEI/10.13039/501100011033 .With funding from the Spanish government through the "Severo Ochoa Centre of Excellence" accreditation (CEX2021-001214-S).Peer reviewedRussian Science FoundationRussian Academy of SciencesEuropean CommissionAgencia Estatal de Investigación (España)Ministerio de Ciencia, Innovación y Universidades (España)Generalitat de Catalunya202620262026info:eu-repo/semantics/articlePreprintinfo:eu-repo/semantics/submittedVersionapplication/pdfhttp://hdl.handle.net/10261/431426reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/HE/101093374info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PCI2022-134972-2info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/CEX2021-001214-Shttps://doi.org/10.1016/j.flatc.2026.101053Síinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::e0f110a36bd33335406a722db83f091a2026-05-22T06:33:51Z
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