Author(s)

Ming Gao, Lichun Bian, Chang Liu, Jiuming Guo

Corresponding Author

Ming Gao

Abstract

In this paper, the geometry of zigzag single walled carbon nanotubes without any external loading is analyzed via an energy procedure. Carbon nanotubes (CNTs) are thin walled cylinders made from single sheets of graphene. Based on the theory of molecular mechanics, a modified mechanical model is proposed to predict the energy of unstressed zigzag carbon nanotubes (CNTs), and the diameter of CNTs is estimated according to the principle of minimum energy. The results show that the diameter obtained by the modified model is larger, but basically consistent with that obtained by conformal mapping. The inversion energy term is added to the modified model, in which the pyramidalization angle is used to characterize the inversion term energy associated with the curvature at an atom. According to the errors, the inversion energy can not be neglected in the stress-free state of carbon nanotubes, especially in the case of small diameter.

Keywords

Zigzag carbon nanotubes, Inversion energy, Energy method