Stone-Wales defects in nitrogen-doped C$_{20}$ fullerenes: Insight from $\textit{ab initio}$ calculations

Abstract

Density functional theory is applied to study the mechanism of the Stone-Wales defect formation in pure and nitrogen-doped dodecahedral C$_{20}$ fullerenes. The molecular structures of initial and defected cages as well as transition states dividing them are obtained. Depending on the number of nitrogen atoms and their relative position in the cage, Stone-Wales defect is formed through the single additional intermediate state or directly. The activation energy barrier of the defect formation reduces from 4.93 eV in pure C$_{20}$ to 2.98 eV in single-doped C$_{19}$N, and reaches $\sim$ 2 eV under further doping. All nitrogen-doped fullerenes considered possess high kinetic stability at room temperature. However, they become much less stable at temperatures of about 750 K that are typical for the fullerene annealing process.