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Energetic and structural properties of fullerenes under irradiation processes

  • Rafael E. Sosa-Ricardo
  • Daniel Codorniu-Pujals
  • Maykel Márquez-Mijares
Regular Article
  • 31 Downloads
Part of the following topical collections:
  1. Topical Issue: Atomic Cluster Collisions

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.

Graphical abstract

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La HabanaHavanaCuba

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