Auxetic properties of a newly proposed γ-graphyne-like material
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.cplett.2021.139220 http://hdl.handle.net/11449/222920 |
Resumo: | A new auxetic (negative Poisson's ratio values) structure based on a γ-graphyne structure, here named AγG structure, is proposed. The AγG structural/mechanical and electronic properties, as well as its thermal stability, were investigated using classical reactive and quantum molecular dynamics simulations. AγG is shown to have a bandgap larger than 1.6 eV and be thermally stable at a large range of temperatures. The classical and quantum results validate that the AγG is auxetic, both when isolated (vacuum) and when deposited on a copper substrate. We believe that this is the densest auxetic structure belonging to the graphyne-like families. |
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Repositório Institucional da UNESP |
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2946 |
spelling |
Auxetic properties of a newly proposed γ-graphyne-like materialCarbon materialsElastic propertiesSimulation and modellingA new auxetic (negative Poisson's ratio values) structure based on a γ-graphyne structure, here named AγG structure, is proposed. The AγG structural/mechanical and electronic properties, as well as its thermal stability, were investigated using classical reactive and quantum molecular dynamics simulations. AγG is shown to have a bandgap larger than 1.6 eV and be thermally stable at a large range of temperatures. The classical and quantum results validate that the AγG is auxetic, both when isolated (vacuum) and when deposited on a copper substrate. We believe that this is the densest auxetic structure belonging to the graphyne-like families.Physics Department São Paulo State University - UNESPInstitute of Physics University of São Paulo, CEP 05508-090Applied Physics Department Institute of Physics “Gleb Wataghin” State University of CampinasPhysics Department São Paulo State University - UNESPUniversidade Estadual Paulista (UNESP)Universidade de São Paulo (USP)Universidade Estadual de Campinas (UNICAMP)Paupitz, Ricardo [UNESP]da Silva, Tales J.Caldas, Marilia J.Galvão, Douglas S.Fonseca, Alexandre F.2022-04-28T19:47:36Z2022-04-28T19:47:36Z2022-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.cplett.2021.139220Chemical Physics Letters, v. 787.0009-2614http://hdl.handle.net/11449/22292010.1016/j.cplett.2021.1392202-s2.0-85119922687Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengChemical Physics Lettersinfo:eu-repo/semantics/openAccess2022-04-28T19:47:36Zoai:repositorio.unesp.br:11449/222920Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:52:21.119793Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Auxetic properties of a newly proposed γ-graphyne-like material |
title |
Auxetic properties of a newly proposed γ-graphyne-like material |
spellingShingle |
Auxetic properties of a newly proposed γ-graphyne-like material Paupitz, Ricardo [UNESP] Carbon materials Elastic properties Simulation and modelling |
title_short |
Auxetic properties of a newly proposed γ-graphyne-like material |
title_full |
Auxetic properties of a newly proposed γ-graphyne-like material |
title_fullStr |
Auxetic properties of a newly proposed γ-graphyne-like material |
title_full_unstemmed |
Auxetic properties of a newly proposed γ-graphyne-like material |
title_sort |
Auxetic properties of a newly proposed γ-graphyne-like material |
author |
Paupitz, Ricardo [UNESP] |
author_facet |
Paupitz, Ricardo [UNESP] da Silva, Tales J. Caldas, Marilia J. Galvão, Douglas S. Fonseca, Alexandre F. |
author_role |
author |
author2 |
da Silva, Tales J. Caldas, Marilia J. Galvão, Douglas S. Fonseca, Alexandre F. |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (UNESP) Universidade de São Paulo (USP) Universidade Estadual de Campinas (UNICAMP) |
dc.contributor.author.fl_str_mv |
Paupitz, Ricardo [UNESP] da Silva, Tales J. Caldas, Marilia J. Galvão, Douglas S. Fonseca, Alexandre F. |
dc.subject.por.fl_str_mv |
Carbon materials Elastic properties Simulation and modelling |
topic |
Carbon materials Elastic properties Simulation and modelling |
description |
A new auxetic (negative Poisson's ratio values) structure based on a γ-graphyne structure, here named AγG structure, is proposed. The AγG structural/mechanical and electronic properties, as well as its thermal stability, were investigated using classical reactive and quantum molecular dynamics simulations. AγG is shown to have a bandgap larger than 1.6 eV and be thermally stable at a large range of temperatures. The classical and quantum results validate that the AγG is auxetic, both when isolated (vacuum) and when deposited on a copper substrate. We believe that this is the densest auxetic structure belonging to the graphyne-like families. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-04-28T19:47:36Z 2022-04-28T19:47:36Z 2022-01-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.cplett.2021.139220 Chemical Physics Letters, v. 787. 0009-2614 http://hdl.handle.net/11449/222920 10.1016/j.cplett.2021.139220 2-s2.0-85119922687 |
url |
http://dx.doi.org/10.1016/j.cplett.2021.139220 http://hdl.handle.net/11449/222920 |
identifier_str_mv |
Chemical Physics Letters, v. 787. 0009-2614 10.1016/j.cplett.2021.139220 2-s2.0-85119922687 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Chemical Physics Letters |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808129368050892800 |