Complex energy landscapes of carbon nanotubes with defects

Abstract eng:
Defects in carbon nanotubes influence their properties. In this research, the energy landscape is calculated for a variety of distributions of Stone–Wales defects and pentagon-heptagon (5-7) defects using a model based on the dislocation theory. The equilibrium configurations are solved using the conjugate gradient method, and the saddle point on the minimum energy path between two equilibrium configurations is calculated using the nudged elastic band method. Many equilibrium configurations related to the lattice trapping of the 5-7 defects are obtained. The configurations are stable, because the Peierls-Nabarro barrier of the movement of these defects are relatively large. The total energy depends not only on the mean value of relative displacement but also on the complexity of the configurations of the defects. Evolution of the defects is organized based on the graph theory. The results provide fundamental information to discuss the stability of thermal activation of defects.

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