Open AccessТермический отжиг дефектов Стоуна-Уэльса в фуллеренах и нанотрубках
Author(s) -
А.И. Подливаев,
Л.А. Опенов
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.01.45303.124
Subject(s) - arrhenius equation , activation energy , annealing (glass) , materials science , fullerene , molecular dynamics , thermodynamics , carbon nanotube , frequency factor , chemical physics , chemistry , nanotechnology , computational chemistry , physics , composite material , organic chemistry
The thermally activated annealing of topological Stone–Wales defects in carbon fullerenes and nanotubes is studied via molecular dynamics. The temperature dependences of characteristic times are shown to obey the Arrhenius law. The values of the relevant activation energies and frequency factors are found. The results are compared with the simulated potential energy surface data.