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Energetic and structural properties of fullerenes under irradiation processes

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Abstract

Based on the atomic displacement energy (Td) calculated using the Density functional theory with tight binding approximation (DFTB), the cross sections of electron-induced atomic displacement were obtained as a function of the order of the fullerene. Three types of defects commonly induced by radiation (mono-vacancy, di-vacancy and Stone-Wales) were also analyzed, determining their formation energies and the structural changes they produce in the molecule. The results are consistent with the transformation of polyhedral structures to spherical nano-onions observed in experiments under electron irradiation.

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Authors and Affiliations

  1. Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Havana, Cuba

    Rafael E. Sosa-Ricardo, Daniel Codorniu-Pujals & Maykel Márquez-Mijares

Authors
  1. Rafael E. Sosa-Ricardo
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  2. Daniel Codorniu-Pujals
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  3. Maykel Márquez-Mijares
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Corresponding author

Correspondence to Rafael E. Sosa-Ricardo.

Additional information

Contribution to the Topical Issue “Atomic Cluster Collisions”, edited by Alexey Verkhovtsev, Andrey V. Solov’yov, Germán Rojas-Lorenzo, and Jesús Rubayo Soneira.

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Sosa-Ricardo, R.E., Codorniu-Pujals, D. & Márquez-Mijares, M. Energetic and structural properties of fullerenes under irradiation processes. Eur. Phys. J. D 72, 137 (2018). https://doi.org/10.1140/epjd/e2018-90101-4

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  • DOI: https://doi.org/10.1140/epjd/e2018-90101-4

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