Dependence of Energy of Carbon Nanotubes on Tube Diameter: Orbital Free Simulations

Abstract

A full-electron orbital free modeling method, developed in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter (D) was varied from 0.68 nm up to 1.50 nm; numbers of included atoms were changed from 80 up to 320. The binding energy minimum was found at D ≈ 1 nm in accordance with experimental data.