| Campo DC | Valor | Idioma |
|---|
| dc.contributor.author | Silva, Rodrigo A. Lemos | - |
| dc.contributor.author | Barbosa, Mateus R. | - |
| dc.contributor.author | Martins, Caio R. | - |
| dc.contributor.author | Machado, Daniel F. Scalabrini | - |
| dc.contributor.author | Ribeiro, Luciano | - |
| dc.contributor.author | Oliveira, Heibbe C. B. de | - |
| dc.contributor.author | Silva Filho, Demétrio Antônio da | - |
| dc.date.accessioned | 2023-11-29T14:48:59Z | - |
| dc.date.available | 2023-11-29T14:48:59Z | - |
| dc.date.issued | 2023-06-27 | - |
| dc.identifier.uri | http://repositorio2.unb.br/jspui/handle/10482/46928 | - |
| dc.language.iso | eng | pt_BR |
| dc.publisher | MDPI | pt_BR |
| dc.rights | Acesso Aberto | pt_BR |
| dc.title | (Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability | pt_BR |
| dc.type | Artigo | pt_BR |
| dc.subject.keyword | Dímeros de fulereno | pt_BR |
| dc.subject.keyword | Propriedades espectroscópicas | pt_BR |
| dc.rights.license | Copyright: © 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/). | pt_BR |
| dc.description.abstract1 | 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. | pt_BR |
| dc.identifier.orcid | https://orcid.org/0000-0002-5417-5741 | pt_BR |
| dc.identifier.orcid | https://orcid.org/0000-0002-6937-9982 | pt_BR |
| dc.identifier.orcid | https://orcid.org/0000-0002-7103-4780 | pt_BR |
| dc.contributor.affiliation | Instituto Federal de Educação, Ciência e Tecnologia de Goiás | pt_BR |
| dc.contributor.affiliation | Universidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo | pt_BR |
| dc.contributor.affiliation | Universidade Estadual de Goiás, Instituto de Química, Laboratório de Estrutura Eletrônica e Dinâmica Molecular | pt_BR |
| dc.contributor.affiliation | Universidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo | pt_BR |
| dc.contributor.affiliation | Universidade de Brasília, Instituto de Química, Laboratório de Modelagem Molecular de Sistemas Complexos | pt_BR |
| dc.contributor.affiliation | Universidade Federal de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Campus Central Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo | pt_BR |
| dc.contributor.affiliation | Universidade Federal de Goiás, Instituto de Química, Laboratório de Estrutura Eletrônica e Dinâmica Molecular | pt_BR |
| dc.contributor.affiliation | Universidade de Brasília, Instituto de Física, Campus Darcy Ribeiro, Grupo de Semicondutores Orgânicos | pt_BR |
| dc.description.unidade | Instituto de Química (IQ) | pt_BR |
| dc.description.unidade | Instituto de Física (IF) | pt_BR |
| Aparece nas coleções: | Artigos publicados em periódicos e afins
|
