Chiral graphenenanoribbon inside a carbon nanotube: ab initio study
Abstract
The dispersion-corrected density functional theory (DFT-D) is applied for investigation of structure and electronic properties of a sulfur-terminated
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* Corresponding authors
a National Research Centre “Kurchatov Institute”, Kurchatov Square 1, Moscow 123182, Russia
b
Kintech Lab Ltd., Kurchatov Square 1, Moscow 123182, Russia
E-mail:
lebedeva@kintechlab.com, knizhnik@kintechlab.com
Fax: +74991969992
Tel: +74991969992
c
Institute of Spectroscopy of Russian Academy of Sciences, Fizicheskaya Street 5, Troitsk, Moscow Region 142190, Russia
E-mail:
am-popov@isan.troitsk.ru
d School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK
The dispersion-corrected density functional theory (DFT-D) is applied for investigation of structure and electronic properties of a sulfur-terminated
I. V. Lebedeva, A. M. Popov, A. A. Knizhnik, A. N. Khlobystov and B. V. Potapkin, Nanoscale, 2012, 4, 4522 DOI: 10.1039/C2NR30144J
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