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

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Abstract

A study of the spectroscopic properties of the buckyball dimer (C70)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 (C70)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 (C70)2 configurations and between their dissociation energies De 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.

Comparison of the potential energy curve and a schematic representation for the all (C70)2 fullerenes dimers configurations.

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Acknowledgements

The authors thank the following Brazilian agencies for financial support: Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Coordenação de Aperfeiçoamento Pessoal de Nível Superior (CAPES), Fundação de Amparo à Pesquisa do Distrito Federal (FAPDF), and Fundação de Amparo à Pesquisa do Estado de Goiás (FAPEG). This research was carried out with the support of the High-Performance Computing Center at the Universidade Estadual de Goiás (UEG). L. Ribeiro and V. H. Carvalho-Silva, in particular, express their gratitude to PROBIP-UEG.

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Authors and Affiliations

  1. Grupo de Química Teórica e Estrutural de Anápolis (GQTEA), Câmpus Anápolis de Ciências Exatas e Tecnológicas Henrique Santillo, Universidade Estadual de Goiás, CP 459, Anápolis, GO, Brazil

    Rodrigo A. L. Silva, Valter H. Carvalho-Silva & Luciano Ribeiro

  2. Laboratório de Estrutura Eletrônica e Dinâmica Molecular I (LEEDMOL I), Instituto de Química, Universidade de Brasília, CP 4478, Brasília, DF, 70919-970, Brazil

    Sandro F. de Brito, Daniel F. S. Machado & Heibbe C. B. de Oliveira

  3. Laboratório de Estrutura Eletrônica e Dinâmica Molecular II (LEEDMOL II), Instituto de Química, Universidade Federal de Goiás, CP 131, Goiânia, GO, 74001-970, Brazil

    Heibbe C. B. de Oliveira

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  1. Rodrigo A. L. Silva
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  6. Luciano Ribeiro
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Correspondence to Luciano Ribeiro.

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This paper belongs to Topical Collection XIX—Brazilian Symposium of Theoretical Chemistry (SBQT2017)

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Silva, R.A.L., de Brito, S.F., Machado, D.F.S. et al. The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey. J Mol Model 24, 235 (2018). https://doi.org/10.1007/s00894-018-3780-y

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