Journal
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
Volume 86, Issue 8, Pages 1777-1786Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S1070363216080016
Keywords
carbon nanoribbon; carbon nanotube; edge energy; strain energy; hybrid functional PBE0; REBO potential
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Funding
- St. Petersburg State University [12.38.273.2014]
- Computational Center of St. Petersburg State University
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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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