The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey

• Published in: Journal of molecular modeling Vol. 24; no. 9; pp. 235 - 8
• Main Authors: Silva, Rodrigo A. L., de Brito, Sandro F., Machado, Daniel F. S., Carvalho-Silva, Valter H., de Oliveira, Heibbe C. B., Ribeiro, Luciano
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-09-2018; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Configurations; Dimerization; Dimers; Fullerenes; Molecular Medicine; Original Paper; Potential energy; Properties (attributes); Theoretical and Computational Chemistry; Van der Waals forces; XIX - Brazilian Symposium of Theoretical Chemistry (SBQT2017); Fullerene dimers; DVR; Dunham; Spectroscopic constants
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-018-3780-y

A study of the spectroscopic properties of the buckyball dimer (C
70
)
2
was performed, which involved mapping the potential energy curve of this system. The spectroscopic constants of the system were obtained using theoretical Dunham and discrete variable representation methods, as well as the Rydberg analytical function expanded to the sixth degree. Because the fullerenes in the dimer have both hexagonal and pentagonal faces, the properties of (C
70
)
2
were examined for different system configurations. The fullerene dimerization process involves a weak interaction, possibly mediated by short-range components such as van der Waals forces. The differences between the spectroscopic constants of the various (C
70
)
2
configurations and between their dissociation energies
D
e
were found to be rather small, which can be attributed to the dominant influence of the hexagonal faces of the fullerenes on the interaction between the fullerenes. These results should aid our understanding of the process of fullerene dimer formation and hopefully facilitate the development and application of new materials based on these dimers.
Graphical Abstract
Comparison of the potential energy curve and a schematic representation for the all (C
70
)
2
fullerenes dimers configurations.