(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UnB |
Texto Completo: | http://repositorio2.unb.br/jspui/handle/10482/46928 https://orcid.org/0000-0002-5417-5741 https://orcid.org/0000-0002-6937-9982 https://orcid.org/0000-0002-7103-4780 |
Resumo: | The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two bucky- balls can bring detrimental information about the structural stability of such complexes, providing significant data applicable for several studies. The potential energy curves for the interaction of multiple van der Waals buckyball complexes with increasing mass were theoretically obtained within the DFT framework at ωB97xD/6−31G(d) compound model. These potential energy curves were employed to estimate the spectroscopic constants and the lifetime of the fullerene complexes with the Discrete Variable Representation and with the Dunham approaches. It was revealed that both methods are compatible in determining the rovibrational structure of the dimers and that they are genuinely stable, i.e., long-lived complexes. To further inquire into the nature of such interaction, Bader’s QTAIM approach was applied. QTAIM descriptors indicate that the interactions of these closed-shell systems are dominated by weak van der Waals forces. This non-covalent interaction character was confirmed by the RDG analysis scheme. Indirectly, QTAIM also allowed us to confirm the stability of the non-covalent bonded fullerene dimers. Our lifetime calculations have shown that the studied dimers are stable for more than 1 ps, which increases accordingly with the number of carbon atoms. |
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(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stabilityDímeros de fulerenoPropriedades espectroscópicasThe iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two bucky- balls can bring detrimental information about the structural stability of such complexes, providing significant data applicable for several studies. The potential energy curves for the interaction of multiple van der Waals buckyball complexes with increasing mass were theoretically obtained within the DFT framework at ωB97xD/6−31G(d) compound model. These potential energy curves were employed to estimate the spectroscopic constants and the lifetime of the fullerene complexes with the Discrete Variable Representation and with the Dunham approaches. It was revealed that both methods are compatible in determining the rovibrational structure of the dimers and that they are genuinely stable, i.e., long-lived complexes. To further inquire into the nature of such interaction, Bader’s QTAIM approach was applied. QTAIM descriptors indicate that the interactions of these closed-shell systems are dominated by weak van der Waals forces. This non-covalent interaction character was confirmed by the RDG analysis scheme. Indirectly, QTAIM also allowed us to confirm the stability of the non-covalent bonded fullerene dimers. Our lifetime calculations have shown that the studied dimers are stable for more than 1 ps, which increases accordingly with the number of carbon atoms.Instituto de Química (IQ)Instituto de Física (IF)MDPIInstituto Federal de Educação, Ciência e Tecnologia de GoiásUniversidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique SantilloUniversidade Estadual de Goiás, Instituto de Química, Laboratório de Estrutura Eletrônica e Dinâmica MolecularUniversidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique SantilloUniversidade de Brasília, Instituto de Química, Laboratório de Modelagem Molecular de Sistemas ComplexosUniversidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique SantilloUniversidade Federal de Goiás, Instituto de Química, Laboratório de Estrutura Eletrônica e Dinâmica MolecularUniversidade de Brasília, Instituto de Física, Campus Darcy Ribeiro, Grupo de Semicondutores OrgânicosSilva, Rodrigo A. LemosBarbosa, Mateus R.Martins, Caio R.Machado, Daniel F. ScalabriniRibeiro, LucianoOliveira, Heibbe C. B. deSilva Filho, Demétrio Antônio da2023-11-29T14:48:59Z2023-11-29T14:48:59Z2023-06-27info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://repositorio2.unb.br/jspui/handle/10482/46928https://orcid.org/0000-0002-5417-5741https://orcid.org/0000-0002-6937-9982https://orcid.org/0000-0002-7103-4780engCopyright: © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).info:eu-repo/semantics/openAccessreponame:Repositório Institucional da UnBinstname:Universidade de Brasília (UnB)instacron:UNB2023-11-29T14:48:59Zoai:repositorio.unb.br:10482/46928Repositório InstitucionalPUBhttps://repositorio.unb.br/oai/requestrepositorio@unb.bropendoar:2023-11-29T14:48:59Repositório Institucional da UnB - Universidade de Brasília (UnB)false |
dc.title.none.fl_str_mv |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability |
title |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability |
spellingShingle |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability Silva, Rodrigo A. Lemos Dímeros de fulereno Propriedades espectroscópicas |
title_short |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability |
title_full |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability |
title_fullStr |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability |
title_full_unstemmed |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability |
title_sort |
(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability |
author |
Silva, Rodrigo A. Lemos |
author_facet |
Silva, Rodrigo A. Lemos Barbosa, Mateus R. Martins, Caio R. Machado, Daniel F. Scalabrini Ribeiro, Luciano Oliveira, Heibbe C. B. de Silva Filho, Demétrio Antônio da |
author_role |
author |
author2 |
Barbosa, Mateus R. Martins, Caio R. Machado, Daniel F. Scalabrini Ribeiro, Luciano Oliveira, Heibbe C. B. de Silva Filho, Demétrio Antônio da |
author2_role |
author author author author author author |
dc.contributor.none.fl_str_mv |
Instituto Federal de Educação, Ciência e Tecnologia de Goiás Universidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo Universidade Estadual de Goiás, Instituto de Química, Laboratório de Estrutura Eletrônica e Dinâmica Molecular Universidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo Universidade de Brasília, Instituto de Química, Laboratório de Modelagem Molecular de Sistemas Complexos Universidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo Universidade Federal de Goiás, Instituto de Química, Laboratório de Estrutura Eletrônica e Dinâmica Molecular Universidade de Brasília, Instituto de Física, Campus Darcy Ribeiro, Grupo de Semicondutores Orgânicos |
dc.contributor.author.fl_str_mv |
Silva, Rodrigo A. Lemos Barbosa, Mateus R. Martins, Caio R. Machado, Daniel F. Scalabrini Ribeiro, Luciano Oliveira, Heibbe C. B. de Silva Filho, Demétrio Antônio da |
dc.subject.por.fl_str_mv |
Dímeros de fulereno Propriedades espectroscópicas |
topic |
Dímeros de fulereno Propriedades espectroscópicas |
description |
The iconic caged shape of fullerenes gives rise to a series of unique chemical and physical properties; hence a deeper understanding of the attractive and repulsive forces between two bucky- balls can bring detrimental information about the structural stability of such complexes, providing significant data applicable for several studies. The potential energy curves for the interaction of multiple van der Waals buckyball complexes with increasing mass were theoretically obtained within the DFT framework at ωB97xD/6−31G(d) compound model. These potential energy curves were employed to estimate the spectroscopic constants and the lifetime of the fullerene complexes with the Discrete Variable Representation and with the Dunham approaches. It was revealed that both methods are compatible in determining the rovibrational structure of the dimers and that they are genuinely stable, i.e., long-lived complexes. To further inquire into the nature of such interaction, Bader’s QTAIM approach was applied. QTAIM descriptors indicate that the interactions of these closed-shell systems are dominated by weak van der Waals forces. This non-covalent interaction character was confirmed by the RDG analysis scheme. Indirectly, QTAIM also allowed us to confirm the stability of the non-covalent bonded fullerene dimers. Our lifetime calculations have shown that the studied dimers are stable for more than 1 ps, which increases accordingly with the number of carbon atoms. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-11-29T14:48:59Z 2023-11-29T14:48:59Z 2023-06-27 |
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://repositorio2.unb.br/jspui/handle/10482/46928 https://orcid.org/0000-0002-5417-5741 https://orcid.org/0000-0002-6937-9982 https://orcid.org/0000-0002-7103-4780 |
url |
http://repositorio2.unb.br/jspui/handle/10482/46928 https://orcid.org/0000-0002-5417-5741 https://orcid.org/0000-0002-6937-9982 https://orcid.org/0000-0002-7103-4780 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
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 |
MDPI |
publisher.none.fl_str_mv |
MDPI |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional da UnB instname:Universidade de Brasília (UnB) instacron:UNB |
instname_str |
Universidade de Brasília (UnB) |
instacron_str |
UNB |
institution |
UNB |
reponame_str |
Repositório Institucional da UnB |
collection |
Repositório Institucional da UnB |
repository.name.fl_str_mv |
Repositório Institucional da UnB - Universidade de Brasília (UnB) |
repository.mail.fl_str_mv |
repositorio@unb.br |
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