Quantum Revivals in Curved Graphene Nanoflakes

Graphene nanostructures have attracted a lot of attention in recent years due to their unconventional properties. We have employed Density Functional Theory to study the mechanical and electronic properties of curved graphene nanoflakes. We explore hexagonal flakes relaxed with different boundary co...

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Detalles Bibliográficos
Autores: Huerta Sainz, Sergio de la, Ballesteros Castañeda, Ángel, Cordero Tejedor, Nicolás A.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Institución:Universidad de Burgos (UBU)
Repositorio:Repositorio Institucional de la Universidad de Burgos (RIUBU)
OAI Identifier:oai:riubu.ubu.es:10259/7603
Acceso en línea:http://hdl.handle.net/10259/7603
Access Level:acceso abierto
Palabra clave:Graphene
Curvature
Quantum revivals
DFT
Phase transition
Física
Physics
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spelling Quantum Revivals in Curved Graphene NanoflakesHuerta Sainz, Sergio de laBallesteros Castañeda, ÁngelCordero Tejedor, Nicolás A.GrapheneCurvatureQuantum revivalsDFTPhase transitionFísicaPhysicsGraphene nanostructures have attracted a lot of attention in recent years due to their unconventional properties. We have employed Density Functional Theory to study the mechanical and electronic properties of curved graphene nanoflakes. We explore hexagonal flakes relaxed with different boundary conditions: (i) all atoms on a perfect spherical sector, (ii) only border atoms forced to be on the spherical sector, and (iii) only vertex atoms forced to be on the spherical sector. For each case, we have analysed the behaviour of curvature energy and of quantum regeneration times (classical and revival) as the spherical sector radius changes. Revival time presents in one case a divergence usually associated with a phase transition, probably caused by the pseudomagnetic field created by the curvature. This could be the first case of a phase transition in graphene nanostructures without the presence of external electric or magnetic fields.This work has been partially supported by Agencia Estatal de Investigación (Spain) under grant PID2019-106802GB-I00/AEI/10.13039/501100011033 and by Spanish MICINN through the project PGC2018-097831-B-I00. S.d.-l.-H.-S. acknowledges support from Junta de Castilla y León and the European Social Fund through a predoctoral grant.MDPI202320232022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10259/7603reponame:Repositorio Institucional de la Universidad de Burgos (RIUBU)instname:Universidad de Burgos (UBU)InglésNanomaterials. 2022, V. 12, n. 12, 1953https://doi.org/10.3390/nano12121953info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106802GB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097831-B-I00Atribución 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccessoai:riubu.ubu.es:10259/76032026-05-28T07:56:11Z
dc.title.none.fl_str_mv Quantum Revivals in Curved Graphene Nanoflakes
title Quantum Revivals in Curved Graphene Nanoflakes
spellingShingle Quantum Revivals in Curved Graphene Nanoflakes
Huerta Sainz, Sergio de la
Graphene
Curvature
Quantum revivals
DFT
Phase transition
Física
Physics
title_short Quantum Revivals in Curved Graphene Nanoflakes
title_full Quantum Revivals in Curved Graphene Nanoflakes
title_fullStr Quantum Revivals in Curved Graphene Nanoflakes
title_full_unstemmed Quantum Revivals in Curved Graphene Nanoflakes
title_sort Quantum Revivals in Curved Graphene Nanoflakes
dc.creator.none.fl_str_mv Huerta Sainz, Sergio de la
Ballesteros Castañeda, Ángel
Cordero Tejedor, Nicolás A.
author Huerta Sainz, Sergio de la
author_facet Huerta Sainz, Sergio de la
Ballesteros Castañeda, Ángel
Cordero Tejedor, Nicolás A.
author_role author
author2 Ballesteros Castañeda, Ángel
Cordero Tejedor, Nicolás A.
author2_role author
author
dc.subject.none.fl_str_mv Graphene
Curvature
Quantum revivals
DFT
Phase transition
Física
Physics
topic Graphene
Curvature
Quantum revivals
DFT
Phase transition
Física
Physics
description Graphene nanostructures have attracted a lot of attention in recent years due to their unconventional properties. We have employed Density Functional Theory to study the mechanical and electronic properties of curved graphene nanoflakes. We explore hexagonal flakes relaxed with different boundary conditions: (i) all atoms on a perfect spherical sector, (ii) only border atoms forced to be on the spherical sector, and (iii) only vertex atoms forced to be on the spherical sector. For each case, we have analysed the behaviour of curvature energy and of quantum regeneration times (classical and revival) as the spherical sector radius changes. Revival time presents in one case a divergence usually associated with a phase transition, probably caused by the pseudomagnetic field created by the curvature. This could be the first case of a phase transition in graphene nanostructures without the presence of external electric or magnetic fields.
publishDate 2022
dc.date.none.fl_str_mv 2022
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10259/7603
url http://hdl.handle.net/10259/7603
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Nanomaterials. 2022, V. 12, n. 12, 1953
https://doi.org/10.3390/nano12121953
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106802GB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097831-B-I00
dc.rights.none.fl_str_mv Atribución 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Atribución 4.0 Internacional
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Repositorio Institucional de la Universidad de Burgos (RIUBU)
instname:Universidad de Burgos (UBU)
instname_str Universidad de Burgos (UBU)
reponame_str Repositorio Institucional de la Universidad de Burgos (RIUBU)
collection Repositorio Institucional de la Universidad de Burgos (RIUBU)
repository.name.fl_str_mv
repository.mail.fl_str_mv
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