NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2017, 8 (5), P. 641–646
Modeling chemisorption of carbon dimer at (8, 0) nanotube
S. S. Moliver – A. I. Alikhanov Institute for Theoretical and Experimental Physics NRC Kurchatov Institute, Bol. Cheremush. 25, Moscow 117218, Russia; moliver.sergei@gmail.com
The electron structures of two forms of the grafted carbon dimer for the (8, 0) zigzag nanotube were calculated by the semi-empirical quantum-chemistry method applied to the supercell model. If the dimer adsorbs above the center of the tube’s hexagon (h-grafting), it performs the topochemical transformation of the tube, according to the Stone–Wales scheme of inverse kind. B-grafting is a chemisorption above tube’s bond, it is energetically lower, than h-grafting. Atomic structure of b-grafting is a splitted diinterstitial. Measuring the electronic density of states in the upper valence bandhas been shown to make it possible to distinguish between pure and grafted nanotubes, as well as between band h-graftings.
Keywords: Carbon nanotubes, quantum chemistry, chemisorption.
PACS 71.15.Ap, 71.15.Nc, 73.20.Hb, 74.20.Pq, 81.07.De
DOI 10.17586/2220-8054-2017-8-5-641-646