Simulation of structure and stability of carbon nanoribbons
- Авторы: Bandura A.1, Shur V.1, Evarestov R.1
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Учреждения:
- St. Petersburg State University
- Выпуск: Том 86, № 8 (2016)
- Страницы: 1777-1786
- Раздел: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/215892
- DOI: https://doi.org/10.1134/S1070363216080016
- ID: 215892
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Аннотация
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.
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Об авторах
A. Bandura
St. Petersburg State University
Автор, ответственный за переписку.
Email: a.bandura@spbu.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034
V. Shur
St. Petersburg State University
Email: a.bandura@spbu.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034
R. Evarestov
St. Petersburg State University
Email: a.bandura@spbu.ru
Россия, Universitetskaya nab. 7–9, St. Petersburg, 199034