Título:	(Ro)vibrational spectroscopic constants, lifetime and QTAIM evaluation of fullerene dimers stability
Autor(es):	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
ORCID:	https://orcid.org/0000-0002-5417-5741 https://orcid.org/0000-0002-6937-9982 https://orcid.org/0000-0002-7103-4780
Afiliação do autor:	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
Assunto:	Dímeros de fulereno Propriedades espectroscópicas
Data de publicação:	27-Jun-2023
Editora:	MDPI
Abstract:	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.
Unidade Acadêmica:	Instituto de Química (IQ) Instituto de Física (IF)
Licença:	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/).
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