Modeling the process of influence of silicon on the energy spectrum of carbon nano tubes

In this work, using the density functional theory method and the WIEN2k software package, the electron-energy structure of a carbon nano tube has been modeled. The object of the study was a chair-type carbon nano tube (3,3). Initial calculations showed that a carbon nano tube is a metallic material with a zero band gap. After that, repeated calculations were carried out in order to study the effect of another atoms on their energy structure after replacing Si atoms, since in this work, the transition of a carbon nano tube from a metallic material with a zero forbidden gap to a semiconductor material with a narrow forbidden gap was fixed. The paper presents the results of a study of the electronic structure of carbon nano tube (3,3) before and after doping. (author)