A Modified Energy Method for Stress-Free of Armchair Single-Walled Carbon Nanotubes

Ming GAO, Li-chun BIAN, Jiu-ming GUO, Chang LIU


In this paper, the geometric analysis of armchair-shaped single-walled carbon nanotubes (SWCNTs) without external loading is carried out by energy method. Carbon nanotubes are thin-walled cylinders made of monolayer graphene. Based on the theory of molecular mechanics, an improved mechanical model was proposed to predict the energy of armchair carbon nanotubes (CNTs) under stress-free conditions, and the diameter of CNTs was estimated according to the principle of minimum energy. The results show that the diameter obtained by the improved model is larger, but basically consistent with that obtained by conformal mapping. The inversion energy term is added to the modified model, and the inversion energy term related to atomic curvature is characterized by the conization angle. It can be seen from the error that the inversion energy of carbon nanotubes can not be neglected in the stress-free state, especially in the case of small diameter.


Armchair carbon nanotubes, Inversion energy, Energy method.


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