Simulation of structure and stability of carbon nanoribbons

Результат исследований: Научные публикации в периодических изданияхстатья

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© 2016, Pleiades Publishing, Ltd.Results of carbon nanoribbons and nanotubes simulation by means of hybrid density functional method and using empirical potentials have been compared. Energy of the nanoribbons formation and their citting from graphene sheet as well as energy of the nanotubes folding from graphene and nanoribbons have been determined. The REBO force field satisfactorily reflects the result of quantum chemical simulations; however, it cannot reproduce the formation of triple bonds between the edge atoms of the nanoribbons in the armchair conformation and thus leads to underestimated stability of the latter. Energy of the nanotubes folding from the nanoribbons is linear with the nanotube diameter.
Язык оригиналаанглийский
Страницы (с-по)1777-1786
ЖурналRussian Journal of General Chemistry
Номер выпуска8
СостояниеОпубликовано - 2016
Опубликовано для внешнего пользованияДа

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