NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2017, 8 (5), P. 635–640
Energetics of carbon nanotubes with open edges: Modeling and experiment
V. G. Zavodinsky – Institute for Material Science, 153, Tikhookeanskaya st., 680042, Khabarovsk, Russia; email@example.com
O. A. Gorkusha – Khabarovsk Department, Institute of Applied Mathematics, 54, Dzerzhinskogo st., 680000, Khabarovsk, Russia; firstname.lastname@example.org
A. P. Kuz’menko – South-West State University, 94, 50 let Oktyabrya st., 305040 Kursk, Russia; email@example.com
Modeling approaches based on the density functional theory (DFT): the Kohn–Sham (KS) method and orbital-free (OF) method are used to for calculation of the binding energies per atom as functions of the diameter of single-wall carbon nanotubes (SWCNTs) with the open ends. It is shown that this energy has a minimum at a diameter of about 1.1 – 1.2 nm. The experiments made by means of Raman spectroscopy have shown that diameters of SWCNTs mainly lie in the range of 1 – 1.5 nm.
Keywords: SWCNT, energy, diameter, modeling, Kohn–Sham, orbital free, Raman spectroscopy.
PACS 61.48.De, 82.70.Dd