2016/11/30 by Konstantin P. Katin, Konstantin Katin, Katin, Konstantin +3
Chemistry · Materials Science · Physics and Astronomy · #Diamond and Carbon-based Materials Research #Fullerene Chemistry and Applications #Graphene research and applications #cond-mat.mes-hall #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1611.10307
14 pages, 3 figures, 2 tables
arxiv created 2016/11/30 · arxiv updated 2016/12/01
Density functional theory is applied to study the mechanism of the Stone-Wales defect formation in pure and nitrogen-doped dodecahedral C20 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 C20 to 2.98 eV in single-doped C19N, and reaches ∼ 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.