Modeling chemisorption of carbon dimer at (8, 0) nanotube

Abstract

The electron structures of two forms of the grafted carbon dimer for the (8, 0) zigzag nanotube were calculated by the semi-empirical quantumchemistry 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 di-interstitial. 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.

Approaches to determining the kinetics for the formation of a nano-dispersed substance from the experimental distribution functions of its nanoparticle properties

“…The state of each particle is characterized by many parameters. Even dimers are such, and one can consider the distribution function by these parameters [58]. And, of cause, very often, it is needed to investigate the distribution function by sizes and other parameters with its value, which is not only number or concentration of particles [29].…”