Simulation of the Behavior of Carbon Nanotori during Unfolding: A Study of Stability and Electronic Structure

Olga E Glukhova* and Michael M Slepchenkov

In this work, we present an in silico study of the dynamic behavior of a carbon nanotorus during the localized breaking of the C-C bonds in its atomic network. It is shown that the unfolding of a carbon nanotorus is accompanied by the appearance of deformation waves running along the atomic network of the carbon structure. We estimate energy stability of a carbon nanotorus under deformations using the original method for calculating the local stresses of an atomic network. A new physical phenomenon of the molecular current fl ow in the most deformed sites of the torus atomic network is discovered.

Keywords: Carbon nanotorus; Unfolding; Deformation wave; Energy stability; Molecular currents; Local stresses

Published on: Jan 29, 2018 Pages: 4-8

Full Text PDF Full Text HTML DOI: 10.17352/2455-3492.000024
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