Length Dependence of Band Structure in Carbon Nanotubes of Ultra Small Diameter

Abstract

The paper presents results of a study of the band structure and related parameters and also the bond energy of single-walled carbon nanotubes carried out using semiempirical methods and ab initio density functional theory implemented in Gaussian 2003 framework. Much attention is paid to the dependency of the values mentioned on the length and on the chirality of the tubes. Both the infinite and the finite open-ended nanotubes are considered. It was found that the dependency of the band gap on the diameter has os-cillating character for infinite zigzag semiconducting tubes. It was also found that finite armchair nano-tubes have non-zero band gap which decreases showing oscillations with the length and decreases mono-tonically with the diameter. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35569