NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2018, 9 (1), P. 73–75
Optical properties of defective carbon nanotube (7,7)
S. A. Sozykin – South Ural State University, Chelabinsk, Russia; firstname.lastname@example.org
V. P. Beskachko – South Ural State University, Chelabinsk, Russia; email@example.com
The current article presents the results of a study of the effect of single-walled carbon nanotubes carcass defects on their electronic structures and optical properties. The study was carried out using an ab-initio quantum mechanical approach: the pseudo-potential method in the density functional theory (DFT) framework in the local density approximation. It is shown that the defects of a single or double vacancy, and Stone-Wales change the absorption spectrum of nanotubes. This can be expressed in the appearance of absorption in the low-energy region and in the smearing of the absorption peaks corresponding to electron transitions between Van Hove singularities near the Fermi energy.
Keywords: carbon nanotube, density of states, band structure, adsorption.