Simulation of structure and stability of carbon nanoribbons

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• 作者：A. V. Bandura ; V. A. Shur ; R. A. Evarestov
• 关键词：nanoribbon ; carbon nanotube ; edge energy ; strain energy ; hybrid functional PBE0 ; REBO potential
• 刊名：Russian Journal of General Chemistry
• 出版年：2016
• 出版时间：August 2016
• 年：2016
• 卷：86
• 期：8
• 页码：1777-1786
• 全文大小：354 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chemistry
  Russian Library of Science
  
• 出版者：MAIK Nauka/Interperiodica distributed exclusively by Springer Science+Business Media LLC.
• ISSN：1608-3350
• 卷排序：86

文摘

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.