Energetics of carbon nanotubes with open edges: Modeling and experiment

Modeling approaches based on the density functional theory (DFT): the Kohn–Sham (KS) method and orbital-free (OF) method are used to for calculation of the binding energies per atom as functions of the diameter of single-wall carbon nanotubes (SWCNTs) with the open ends. It is shown that this energy has a minimum at a diameter of about 1.1 – 1.2 nm. The experiments made by means of Raman spectroscopy have shown that diameters of SWCNTs mainly lie in the range of 1 – 1.5 nm.