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DFTB study of energetic and structural properties of nano-onions with point defects in their structure

  • Regular Article – Clusters and Nanostructures
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Abstract

Since the experimental works published by Ugarte in 1993, nested almost perfect graphitic spheres have been generated in the condensed phase by irradiation with high-energy electrons of graphitic particles. The quasi-spherical shapes of these molecular systems were more marked than those obtained by Ijima by applying the arc-discharge method to amorphous carbon films. Although Ugarte was able to describe the influence of parameters such as temperature and dose of electronic radiation on the transformation of these structures, theoretically it has not been possible to explain the causes of the triggering of the above-mentioned process because of the complexity of these systems. Using a computational method based on density functional theory with tight-binding approximation (DFTB), the geometries of fullerenes of order \(n\le 6\) (2160 atoms) and carbon nano-onions (CNOs) of up to five layers were optimized, and the different energetic and geometric parameters of fullerenes and polyhedral CNOs were calculated. By introducing in the structure of these nanomaterials the point defects that are commonly produced during their irradiation (monovacancies, divacancies, and Stone–Wales), the possible structural deformations caused in these arrangements, as well as the formation energies were analyzed. The results obtained allow us to verify that \(\text {p}-\text {p}\) divacancies can modify the outermost nano-onion layers with an effect similar to that described experimentally by Ugarte.

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Data Availability Statement

“This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All data generated or analyzed during this study are included in this published article (and its supplementary information files).].

Notes

  1. (A regular enneagon (or nonagon) is that regular polygon of nine sides (and nine vertices) that has all its sides of the same length and all its internal angles equal.)

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Acknowledgements

The authors would like to thank the funding provided by the PNAP of the InSTEC \(\hbox {NA223LH}\)-INSTEC-003 and would also like to thank Advanced Computational Team at Higher Institute for Technologies and Applied Sciences for the support provided during the realization of this work.

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Authors and Affiliations

  1. Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende, No. 1110, e/ Ave. Rancho Boyeros y Czda. Infanta, Quinta de los Molinos. Plaza de la Revolución, 10400, La Habana, Cuba

    Ronaldo Méndez Hernández, Daniel Codorniu Pujals & Maykel Márquez Mijares

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  1. Ronaldo Méndez Hernández
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  2. Daniel Codorniu Pujals
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  3. Maykel Márquez Mijares
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All authors contributed equally to the paper.

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Correspondence to Maykel Márquez Mijares.

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Méndez Hernández, R., Codorniu Pujals, D. & Márquez Mijares, M. DFTB study of energetic and structural properties of nano-onions with point defects in their structure. Eur. Phys. J. D 77, 151 (2023). https://doi.org/10.1140/epjd/s10053-023-00729-y

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