Clathrate structure of polymerized fullerite C60
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10773/40609 |
Resumo: | Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate phase in the fullerite C60 system. Intermolecular bonds of the type 5/5 2+3 cycloaddition are induced between each C60 molecule and its twelve nearest neighbors in the face centered cubic lattice. Remarkably, this bonding creates on octahedral sites new C60 cages, identical to the original ones, and on tetrahedral sites distorted sodalite-like cages. The resulting carbon clathrate has a Pm3 simple cubic structure with half of the original face centered lattice constant. Eighty percent of its atoms are sp3-hybridized, driving a narrow-gap semiconducting behavior, a moderate bulk modulus of 268 GPa and an estimated hardness of 21.6 GPa. This new phase is likely to be prepared by subjecting C60 to high pressure and high temperature conditions. |
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Clathrate structure of polymerized fullerite C60Carbon clathratesFullerite C60DFT CalculationsInvestigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate phase in the fullerite C60 system. Intermolecular bonds of the type 5/5 2+3 cycloaddition are induced between each C60 molecule and its twelve nearest neighbors in the face centered cubic lattice. Remarkably, this bonding creates on octahedral sites new C60 cages, identical to the original ones, and on tetrahedral sites distorted sodalite-like cages. The resulting carbon clathrate has a Pm3 simple cubic structure with half of the original face centered lattice constant. Eighty percent of its atoms are sp3-hybridized, driving a narrow-gap semiconducting behavior, a moderate bulk modulus of 268 GPa and an estimated hardness of 21.6 GPa. This new phase is likely to be prepared by subjecting C60 to high pressure and high temperature conditions.Elsevier2024-02-07T17:25:52Z2022-07-01T00:00:00Z2022-07info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/40609eng0008-622310.1016/j.carbon.2022.03.055Laranjeira, JorgeMarques, LeonelMelle-Franco, ManuelStrutyński, KarolBarroso, Manuelinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-02-22T12:20:00Zoai:ria.ua.pt:10773/40609Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:10:41.115250Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Clathrate structure of polymerized fullerite C60 |
title |
Clathrate structure of polymerized fullerite C60 |
spellingShingle |
Clathrate structure of polymerized fullerite C60 Laranjeira, Jorge Carbon clathrates Fullerite C60 DFT Calculations |
title_short |
Clathrate structure of polymerized fullerite C60 |
title_full |
Clathrate structure of polymerized fullerite C60 |
title_fullStr |
Clathrate structure of polymerized fullerite C60 |
title_full_unstemmed |
Clathrate structure of polymerized fullerite C60 |
title_sort |
Clathrate structure of polymerized fullerite C60 |
author |
Laranjeira, Jorge |
author_facet |
Laranjeira, Jorge Marques, Leonel Melle-Franco, Manuel Strutyński, Karol Barroso, Manuel |
author_role |
author |
author2 |
Marques, Leonel Melle-Franco, Manuel Strutyński, Karol Barroso, Manuel |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Laranjeira, Jorge Marques, Leonel Melle-Franco, Manuel Strutyński, Karol Barroso, Manuel |
dc.subject.por.fl_str_mv |
Carbon clathrates Fullerite C60 DFT Calculations |
topic |
Carbon clathrates Fullerite C60 DFT Calculations |
description |
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate phase in the fullerite C60 system. Intermolecular bonds of the type 5/5 2+3 cycloaddition are induced between each C60 molecule and its twelve nearest neighbors in the face centered cubic lattice. Remarkably, this bonding creates on octahedral sites new C60 cages, identical to the original ones, and on tetrahedral sites distorted sodalite-like cages. The resulting carbon clathrate has a Pm3 simple cubic structure with half of the original face centered lattice constant. Eighty percent of its atoms are sp3-hybridized, driving a narrow-gap semiconducting behavior, a moderate bulk modulus of 268 GPa and an estimated hardness of 21.6 GPa. This new phase is likely to be prepared by subjecting C60 to high pressure and high temperature conditions. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-07-01T00:00:00Z 2022-07 2024-02-07T17:25:52Z |
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://hdl.handle.net/10773/40609 |
url |
http://hdl.handle.net/10773/40609 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
0008-6223 10.1016/j.carbon.2022.03.055 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799137757298163712 |