Regular Article

Energetic and structural properties of fullerenes under irradiation processes^★

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

^a e-mail: resosa1993@gmail.com

Received: 6 March 2018
Received in final form: 19 May 2018
Published online: 7 August 2018

Abstract

Based on the atomic displacement energy (T_d) 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.