C60+C60 molecular bonding revisited and expanded
Autor(a) principal: | |
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Data de Publicação: | 2023 |
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/10773/40608 |
Resumo: | Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 ns of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to compute the reactivity of much smaller molecules. For completeness, this was supplemented by structures built by different geometric considerations. Also, spin-polarization was explicitly considered yielding 12 new bonding schemes with magnetic ground states. The results are comprehensively analyzed and discussed in the context of yet to be explained 3D fullerene structures and recent fullerene 2D systems. |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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7160 |
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C60+C60 molecular bonding revisited and expandedFullerene dimersDFT calculationsAutoMeKinHOMO-LUMO GapSeveral dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 ns of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to compute the reactivity of much smaller molecules. For completeness, this was supplemented by structures built by different geometric considerations. Also, spin-polarization was explicitly considered yielding 12 new bonding schemes with magnetic ground states. The results are comprehensively analyzed and discussed in the context of yet to be explained 3D fullerene structures and recent fullerene 2D systems.Elsevier2024-02-07T17:17:24Z2023-09-01T00:00:00Z2023-09info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10773/40608eng0008-622310.1016/j.carbon.2023.118209Laranjeira, JorgeStrutyński, KarolMarques, LeonelMartínez-Núñez, EmilioMelle-Franco, 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:10773/40608Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:10:41.161742Repositório 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 |
C60+C60 molecular bonding revisited and expanded |
title |
C60+C60 molecular bonding revisited and expanded |
spellingShingle |
C60+C60 molecular bonding revisited and expanded Laranjeira, Jorge Fullerene dimers DFT calculations AutoMeKin HOMO-LUMO Gap |
title_short |
C60+C60 molecular bonding revisited and expanded |
title_full |
C60+C60 molecular bonding revisited and expanded |
title_fullStr |
C60+C60 molecular bonding revisited and expanded |
title_full_unstemmed |
C60+C60 molecular bonding revisited and expanded |
title_sort |
C60+C60 molecular bonding revisited and expanded |
author |
Laranjeira, Jorge |
author_facet |
Laranjeira, Jorge Strutyński, Karol Marques, Leonel Martínez-Núñez, Emilio Melle-Franco, Manuel |
author_role |
author |
author2 |
Strutyński, Karol Marques, Leonel Martínez-Núñez, Emilio Melle-Franco, Manuel |
author2_role |
author author author author |
dc.contributor.author.fl_str_mv |
Laranjeira, Jorge Strutyński, Karol Marques, Leonel Martínez-Núñez, Emilio Melle-Franco, Manuel |
dc.subject.por.fl_str_mv |
Fullerene dimers DFT calculations AutoMeKin HOMO-LUMO Gap |
topic |
Fullerene dimers DFT calculations AutoMeKin HOMO-LUMO Gap |
description |
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 ns of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to compute the reactivity of much smaller molecules. For completeness, this was supplemented by structures built by different geometric considerations. Also, spin-polarization was explicitly considered yielding 12 new bonding schemes with magnetic ground states. The results are comprehensively analyzed and discussed in the context of yet to be explained 3D fullerene structures and recent fullerene 2D systems. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-09-01T00:00:00Z 2023-09 2024-02-07T17:17:24Z |
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/10773/40608 |
url |
http://hdl.handle.net/10773/40608 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
0008-6223 10.1016/j.carbon.2023.118209 |
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 |
repository.mail.fl_str_mv |
|
_version_ |
1799137757300260864 |