The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey
| Autor: | Luciano Ribeiro, Rodrigo A. L. Silva, Heibbe C. B. de Oliveira, Valter H. Carvalho-Silva, Daniel F. S. Machado, Sandro Francisco de Brito |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Fullerene Dimer 02 engineering and technology Weak interaction 010402 general chemistry 01 natural sciences Molecular physics Catalysis Dissociation (psychology) Inorganic Chemistry symbols.namesake chemistry.chemical_compound Physics::Atomic and Molecular Clusters medicine Physical and Theoretical Chemistry Organic Chemistry Rotational–vibrational spectroscopy 021001 nanoscience & nanotechnology Potential energy 0104 chemical sciences Computer Science Applications Computational Theory and Mathematics chemistry symbols Rydberg formula van der Waals force medicine.symptom 0210 nano-technology |
| Zdroj: | Journal of Molecular Modeling. 24 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-018-3780-y |
| Popis: | 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. Graphical Abstract Comparison of the potential energy curve and a schematic representation for the all (C70)2 fullerenes dimers configurations. |
| Databáze: | OpenAIRE |
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