Energetic and structural properties of fullerenes under irradiation processes★
Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana,
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Received in final form: 19 May 2018
Published online: 7 August 2018
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.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2018