Quantum-mechanical studies of deformation of carbon nanotubes

The microscopic mechanisms and characteristics of deformation and destructionin uniaxial tension of carbon nanotubes (CNT) of different diameters and chirality have been investigated within the framework of the quantum-mechanical approach.CNTs with the "armchair" (4, 4) and (5, 5) and "zigzag" (8, 0) configurations were considered under different conditions of loading. The results of calculation of the Young modulus have shown that CNTs with a larger diameter have a higher strength (E = 1.2 TPa) than CNTs with a smaller diameter (E = 0.76 TPa). CNTs with the "armchair " configuration are stronger (E = 1.2 TPa) than CNTs with the "zigzag" configuration (E = 0.825 TPa). Thus, a computer experiment has shown both qualitative and quantitative agreement with the experimental data known from the literature and with the available theoretical calculations. © 2010 by Begell House, Inc.