The Hydrogenation dynamics of h-BN sheets
Autor(a) principal: | |
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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.2013.793 http://hdl.handle.net/11449/227691 |
Resumo: | Hexagonal boron nitride (h-BN), also known as white graphite, is the inorganic analogue of graphite. Single layers of both structures have been already experimentally realized. In this work we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of hydrogenation of h-BN single-layers membranes. Our results show that the rate of hydrogenation atoms bonded to the membrane is highly dependent on the temperature and that only at low temperatures there is a preferential bond to boron atoms. Unlike graphanes (hydrogenated graphene), hydrogenated h-BN membranes do not exhibit the formation of correlated domains. Also, the out-of-plane deformations are more pronounced in comparison with the graphene case. After a critical number of incorporated hydrogen atoms the membrane become increasingly defective, lost its two-dimensional character and collapses. The hydrogen radial pair distribution and second-nearest neighbor correlations were also analyzed. © 2013 Materials Research Society. |
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The Hydrogenation dynamics of h-BN sheetsHexagonal boron nitride (h-BN), also known as white graphite, is the inorganic analogue of graphite. Single layers of both structures have been already experimentally realized. In this work we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of hydrogenation of h-BN single-layers membranes. Our results show that the rate of hydrogenation atoms bonded to the membrane is highly dependent on the temperature and that only at low temperatures there is a preferential bond to boron atoms. Unlike graphanes (hydrogenated graphene), hydrogenated h-BN membranes do not exhibit the formation of correlated domains. Also, the out-of-plane deformations are more pronounced in comparison with the graphene case. After a critical number of incorporated hydrogen atoms the membrane become increasingly defective, lost its two-dimensional character and collapses. The hydrogen radial pair distribution and second-nearest neighbor correlations were also analyzed. © 2013 Materials Research Society.Institute de Fisica 'Gleb Wataghin', Universidade Estadual de Campinas, 13083-970, Campinas, SPDepartamento de Fisica, IGCE, Universidade Estadual Paulista, UNESP, 130506-900, Rio-Claro, SPDepartamento de Fisica, IGCE, Universidade Estadual Paulista, UNESP, 130506-900, Rio-Claro, SPUniversidade Estadual de Campinas (UNICAMP)Universidade Estadual Paulista (UNESP)Perim, EricPaupitz, Ricardo [UNESP]Autreto, P. A.S.Galvao, D. S.2022-04-29T07:14:32Z2022-04-29T07:14:32Z2013-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/conferenceObject91-98http://dx.doi.org/10.1557/opl.2013.793Materials Research Society Symposium Proceedings, v. 1549, p. 91-98.0272-9172http://hdl.handle.net/11449/22769110.1557/opl.2013.7932-s2.0-84898410092Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Research Society Symposium Proceedingsinfo:eu-repo/semantics/openAccess2022-04-29T07:14:32Zoai:repositorio.unesp.br:11449/227691Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:06:51.426396Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
The Hydrogenation dynamics of h-BN sheets |
title |
The Hydrogenation dynamics of h-BN sheets |
spellingShingle |
The Hydrogenation dynamics of h-BN sheets Perim, Eric |
title_short |
The Hydrogenation dynamics of h-BN sheets |
title_full |
The Hydrogenation dynamics of h-BN sheets |
title_fullStr |
The Hydrogenation dynamics of h-BN sheets |
title_full_unstemmed |
The Hydrogenation dynamics of h-BN sheets |
title_sort |
The Hydrogenation dynamics of h-BN sheets |
author |
Perim, Eric |
author_facet |
Perim, Eric Paupitz, Ricardo [UNESP] Autreto, P. A.S. Galvao, D. S. |
author_role |
author |
author2 |
Paupitz, Ricardo [UNESP] Autreto, P. A.S. Galvao, D. S. |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual de Campinas (UNICAMP) Universidade Estadual Paulista (UNESP) |
dc.contributor.author.fl_str_mv |
Perim, Eric Paupitz, Ricardo [UNESP] Autreto, P. A.S. Galvao, D. S. |
description |
Hexagonal boron nitride (h-BN), also known as white graphite, is the inorganic analogue of graphite. Single layers of both structures have been already experimentally realized. In this work we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of hydrogenation of h-BN single-layers membranes. Our results show that the rate of hydrogenation atoms bonded to the membrane is highly dependent on the temperature and that only at low temperatures there is a preferential bond to boron atoms. Unlike graphanes (hydrogenated graphene), hydrogenated h-BN membranes do not exhibit the formation of correlated domains. Also, the out-of-plane deformations are more pronounced in comparison with the graphene case. After a critical number of incorporated hydrogen atoms the membrane become increasingly defective, lost its two-dimensional character and collapses. The hydrogen radial pair distribution and second-nearest neighbor correlations were also analyzed. © 2013 Materials Research Society. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-01-01 2022-04-29T07:14:32Z 2022-04-29T07:14:32Z |
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.2013.793 Materials Research Society Symposium Proceedings, v. 1549, p. 91-98. 0272-9172 http://hdl.handle.net/11449/227691 10.1557/opl.2013.793 2-s2.0-84898410092 |
url |
http://dx.doi.org/10.1557/opl.2013.793 http://hdl.handle.net/11449/227691 |
identifier_str_mv |
Materials Research Society Symposium Proceedings, v. 1549, p. 91-98. 0272-9172 10.1557/opl.2013.793 2-s2.0-84898410092 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Materials Research Society Symposium Proceedings |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
91-98 |
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 |
|
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1808129286195904512 |