On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations
Autor(a) principal: | |
---|---|
Data de Publicação: | 2013 |
Outros Autores: | , , , |
Tipo de documento: | Artigo de conferência |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1557/opl.2012.1329 http://hdl.handle.net/11449/74249 |
Resumo: | Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges. © 2012 Materials Research Society. |
id |
UNSP_4b50648bebc574ff54e3bd3ff300f454 |
---|---|
oai_identifier_str |
oai:repositorio.unesp.br:11449/74249 |
network_acronym_str |
UNSP |
network_name_str |
Repositório Institucional da UNESP |
repository_id_str |
2946 |
spelling |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulationsBand-gap valuesDefective edgesFracture patternGraphene nanoribbonsLarge-scale productionMechanical stretchingMolecular dynamics simulationsMulti-walledParallel simulatorReactive force fieldChiralityEnantiomersGrapheneMultiwalled carbon nanotubes (MWCN)Molecular dynamicsUnzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges. © 2012 Materials Research Society.Physics Department Universidade Estadual Paulista UNESP, 13506-900, Rio Claro, SPApplied Physics State University of Campinas, 13083-970, Campinas, São PauloPhysics Department Universidade Estadual Paulista UNESP, 13506-900, Rio Claro, SPUniversidade Estadual Paulista (Unesp)Universidade Estadual de Campinas (UNICAMP)Dos Santos, Ricardo P. [UNESP]Autreto, Pedro A.Perim, EricBrunetto, GustavoGalvao, Douglas S.2014-05-27T11:27:31Z2014-05-27T11:27:31Z2013-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObject3-8http://dx.doi.org/10.1557/opl.2012.1329Materials Research Society Symposium Proceedings, v. 1451, p. 3-8.0272-9172http://hdl.handle.net/11449/7424910.1557/opl.2012.13292-s2.0-84870339364Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Research Society Symposium Proceedings0,139info:eu-repo/semantics/openAccess2021-10-23T21:41:40Zoai:repositorio.unesp.br:11449/74249Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T22:37:32.658408Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations |
title |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations |
spellingShingle |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations Dos Santos, Ricardo P. [UNESP] Band-gap values Defective edges Fracture pattern Graphene nanoribbons Large-scale production Mechanical stretching Molecular dynamics simulations Multi-walled Parallel simulator Reactive force field Chirality Enantiomers Graphene Multiwalled carbon nanotubes (MWCN) Molecular dynamics |
title_short |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations |
title_full |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations |
title_fullStr |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations |
title_full_unstemmed |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations |
title_sort |
On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations |
author |
Dos Santos, Ricardo P. [UNESP] |
author_facet |
Dos Santos, Ricardo P. [UNESP] Autreto, Pedro A. Perim, Eric Brunetto, Gustavo Galvao, Douglas S. |
author_role |
author |
author2 |
Autreto, Pedro A. Perim, Eric Brunetto, Gustavo Galvao, Douglas S. |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Universidade Estadual de Campinas (UNICAMP) |
dc.contributor.author.fl_str_mv |
Dos Santos, Ricardo P. [UNESP] Autreto, Pedro A. Perim, Eric Brunetto, Gustavo Galvao, Douglas S. |
dc.subject.por.fl_str_mv |
Band-gap values Defective edges Fracture pattern Graphene nanoribbons Large-scale production Mechanical stretching Molecular dynamics simulations Multi-walled Parallel simulator Reactive force field Chirality Enantiomers Graphene Multiwalled carbon nanotubes (MWCN) Molecular dynamics |
topic |
Band-gap values Defective edges Fracture pattern Graphene nanoribbons Large-scale production Mechanical stretching Molecular dynamics simulations Multi-walled Parallel simulator Reactive force field Chirality Enantiomers Graphene Multiwalled carbon nanotubes (MWCN) Molecular dynamics |
description |
Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges. © 2012 Materials Research Society. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-01-01 2014-05-27T11:27:31Z 2014-05-27T11:27:31Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/conferenceObject |
format |
conferenceObject |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1557/opl.2012.1329 Materials Research Society Symposium Proceedings, v. 1451, p. 3-8. 0272-9172 http://hdl.handle.net/11449/74249 10.1557/opl.2012.1329 2-s2.0-84870339364 |
url |
http://dx.doi.org/10.1557/opl.2012.1329 http://hdl.handle.net/11449/74249 |
identifier_str_mv |
Materials Research Society Symposium Proceedings, v. 1451, p. 3-8. 0272-9172 10.1557/opl.2012.1329 2-s2.0-84870339364 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Materials Research Society Symposium Proceedings 0,139 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
3-8 |
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_ |
1808129444634689536 |