n-Diamondynes: Expanding the family of carbon allotropes

Detalhes bibliográficos
Autor(a) principal: Costa, Deyse G.
Data de Publicação: 2018
Outros Autores: Capaz, Rodrigo B., Henrique, Fábio J. F. S., Oliveira, Felipe L., Esteves, Pierre M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: LOCUS Repositório Institucional da UFV
Texto Completo: https://doi.org/10.1016/j.carbon.2018.04.073
http://www.locus.ufv.br/handle/123456789/23063
Resumo: A new family of carbon allotropes, called n-diamondynes, is proposed based on the insertion of acetylide units between the sp3-hybridized carbon atoms of diamond. We perform density-functional theory calculations in order to predict their structural, mechanical, vibrational and electronic properties. The variation of these properties with respect to the number of the acetylide moieties is systematically investigated. In addition, using grand-canonical Monte-Carlo simulations with classical force fields, we explore the potential of these porous materials for gas adsorption.
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spelling n-Diamondynes: Expanding the family of carbon allotropesCarbon allotropesElectronic propertiesPorous materialsA new family of carbon allotropes, called n-diamondynes, is proposed based on the insertion of acetylide units between the sp3-hybridized carbon atoms of diamond. We perform density-functional theory calculations in order to predict their structural, mechanical, vibrational and electronic properties. The variation of these properties with respect to the number of the acetylide moieties is systematically investigated. In addition, using grand-canonical Monte-Carlo simulations with classical force fields, we explore the potential of these porous materials for gas adsorption.Carbon2019-01-16T19:27:31Z2019-01-16T19:27:31Z2018-09info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlepdfapplication/pdf0008-6223https://doi.org/10.1016/j.carbon.2018.04.073http://www.locus.ufv.br/handle/123456789/23063engVolume 136, Pages 337-344, September 2018Elsevier B. V.info:eu-repo/semantics/openAccessCosta, Deyse G.Capaz, Rodrigo B.Henrique, Fábio J. F. S.Oliveira, Felipe L.Esteves, Pierre M.reponame:LOCUS Repositório Institucional da UFVinstname:Universidade Federal de Viçosa (UFV)instacron:UFV2024-07-12T08:07:19Zoai:locus.ufv.br:123456789/23063Repositório InstitucionalPUBhttps://www.locus.ufv.br/oai/requestfabiojreis@ufv.bropendoar:21452024-07-12T08:07:19LOCUS Repositório Institucional da UFV - Universidade Federal de Viçosa (UFV)false
dc.title.none.fl_str_mv n-Diamondynes: Expanding the family of carbon allotropes
title n-Diamondynes: Expanding the family of carbon allotropes
spellingShingle n-Diamondynes: Expanding the family of carbon allotropes
Costa, Deyse G.
Carbon allotropes
Electronic properties
Porous materials
title_short n-Diamondynes: Expanding the family of carbon allotropes
title_full n-Diamondynes: Expanding the family of carbon allotropes
title_fullStr n-Diamondynes: Expanding the family of carbon allotropes
title_full_unstemmed n-Diamondynes: Expanding the family of carbon allotropes
title_sort n-Diamondynes: Expanding the family of carbon allotropes
author Costa, Deyse G.
author_facet Costa, Deyse G.
Capaz, Rodrigo B.
Henrique, Fábio J. F. S.
Oliveira, Felipe L.
Esteves, Pierre M.
author_role author
author2 Capaz, Rodrigo B.
Henrique, Fábio J. F. S.
Oliveira, Felipe L.
Esteves, Pierre M.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Costa, Deyse G.
Capaz, Rodrigo B.
Henrique, Fábio J. F. S.
Oliveira, Felipe L.
Esteves, Pierre M.
dc.subject.por.fl_str_mv Carbon allotropes
Electronic properties
Porous materials
topic Carbon allotropes
Electronic properties
Porous materials
description A new family of carbon allotropes, called n-diamondynes, is proposed based on the insertion of acetylide units between the sp3-hybridized carbon atoms of diamond. We perform density-functional theory calculations in order to predict their structural, mechanical, vibrational and electronic properties. The variation of these properties with respect to the number of the acetylide moieties is systematically investigated. In addition, using grand-canonical Monte-Carlo simulations with classical force fields, we explore the potential of these porous materials for gas adsorption.
publishDate 2018
dc.date.none.fl_str_mv 2018-09
2019-01-16T19:27:31Z
2019-01-16T19:27:31Z
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 0008-6223
https://doi.org/10.1016/j.carbon.2018.04.073
http://www.locus.ufv.br/handle/123456789/23063
identifier_str_mv 0008-6223
url https://doi.org/10.1016/j.carbon.2018.04.073
http://www.locus.ufv.br/handle/123456789/23063
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Volume 136, Pages 337-344, September 2018
dc.rights.driver.fl_str_mv Elsevier B. V.
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Elsevier B. V.
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv pdf
application/pdf
dc.publisher.none.fl_str_mv Carbon
publisher.none.fl_str_mv Carbon
dc.source.none.fl_str_mv reponame:LOCUS Repositório Institucional da UFV
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str LOCUS Repositório Institucional da UFV
collection LOCUS Repositório Institucional da UFV
repository.name.fl_str_mv LOCUS Repositório Institucional da UFV - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv fabiojreis@ufv.br
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