Molecular dynamics simulation of carbon nanotube structure

Abstract Carbon nanotubes with the Stone-Wales defects were generated, and molecular dynamics simulations of the nanotubes have been performed at temperature of 300 K using the reactive empirical bond order potential and Lennard–Jones one. The carbon configurations obtained from the simulations were used to calculate the powder diffraction patterns, which have been converted to a real space representation, yielding a pair correlation function. The theoretical results are compared with the pulsed neutrons experimental data for the carbon nanotubes synthesised by catalytic chemical vapour deposition. These comparisons show important influence of the Stone-Wales defects on the simulated results and their best agreement with the experimental data is obtained for 0.87% concentration of the defects.

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