Virtual vibrational spectrometer for sp² carbon clusters. 2. Fullerene C₆₀ and its isomers

Abstract

The article presents the first consideration of virtual vibrational spectrometry of big molecules as a branch of the overall digitalization. The concept ability is illustrated by the example of fullerene C₆₀. Connected in a single chain, digital twins, virtual devices and IT products related to the molecule and its isomers significantly enrich standard pool of molecular spectroscopic knowledge. Currently, the approach removes the problem of the C₆₀ ‘silent’ vibrational modes providing a convincing interpretation of the fine structure of vibrational spectra and makes it possible to resolve the issue of the isolation of the only structure from numerous C₆₀ isomers in practice. The practical implementation of the concept is provided by a virtual vibrational spectrometer HF Spectrodin exploiting semi-empirical Hartree–Fock approximation.

Keywords:

• Virtual vibrational spectrometry
• general digitalization
• digital twin
• virtual spectrometer
• semi-empirical Hartree–Fock approximation

Acknowledgments

The authors are grateful to Prof. P. A. Avramov for providing them with the graph-generated structures of C₆₀ fullerene isomers. Furthermore, we acknowledge Dr. M. Budyka' helpful comments and suggestions on an earlier draft of this manuscript as well as his assistance in the experimental data post-digitalization.

This paper has been supported by the RUDN University Strategic Academic Leadership Program.

Disclosure statement

There are no conflicts of interests between the authors.

Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.