The structure relaxation of carbon nanotube

Abstract

A simple macroscopic continuum elasticity theory (CET) is used to calculate the structure relaxation of single-wall carbon nanotube (SWNT), an analytic formula is obtained. We also expand an atomic scale three-parameter empirical model [ T. Lenosky {\emph et al.} Nature 355, 333(1992)] in order to correctly describe the bond-length change effects. The structure relaxation of SWNT expected by the model is good in agreement with our CET results, and very well consistent with the previous calculation from a first principles local density function approximation. Using the expanded Lenosky model, we calculate the strain energy of bending tube. The obtained results are good in agreement with the previous theoretical expectation. It shows the model may be a good simple replacement of some more sophisticated methods on determining carbon networks deformations.