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Advances in Physical Chemistry
Volume 2016 (2016), Article ID 1862959, 4 pages
http://dx.doi.org/10.1155/2016/1862959
Research Article

Theoretical Studies of the Stone-Wales Defect in C36 Fullerene Embedded inside Zigzag Carbon Nanotube

1Department of Condensed Matter Physics, National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoe Shosse 31, Moscow 115409, Russia
2Laboratory of Computational Design of Nanostructures, Nanodevices and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Street 14/55, Moscow 119620, Russia

Received 21 July 2016; Accepted 20 October 2016

Academic Editor: Sylvio Canuto

Copyright © 2016 Konstantin S. Grishakov et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We apply density functional theory at PBE/6-311G(d) level as well as nonorthogonal tight-binding model to study the Stone-Wales transformation in C36 fullerene embedded inside the (14,0) zigzag carbon nanotube. We optimize geometries of two different isomers with the and the symmetries and the transition state dividing them. The mechanism of Stone-Wales transformation from to symmetry for the encapsulated C36 is calculated to be the same as for the isolated one. It is found that the outer carbon wall significantly stabilizes the isomer. However, carbon nanotube reduces the activation barrier of Stone-Wales rearrangement by 0.4 eV compared with the corresponding value for the isolated C36.