The Hydrogenation dynamics of h-BN sheets

Detalhes bibliográficos
Autor(a) principal: Perim, Eric
Data de Publicação: 2013
Outros Autores: Paupitz, Ricardo [UNESP], Autreto, P. A.S., Galvao, D. S.
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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spelling 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)
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