Investigation of Adsorbed Selenium on Zigzag Carbon Nanotubes with Various Diameters by DFT Method

Due to specific chemical and physical properties of carbon nanotubes, their practicalapplications have been extended in design of sensors, energy storage, electrochemical,electronic devices [1] and advanced technological innovation[2].The synthesis of SWCNTsproduces a mixture of metallic and semiconducting nanotubes and so their applications arelimited in the presence of semiconducting because of their low density of states (DOS) aroundthe Fermi level[3].In this study, adsorbtion of selenium molecule (Se2) on the outside surfaceof (5,0), (8,0) and (10,0) zigzag nanotubes investigated. The adsorption energies, the energygaps, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecularorbital), between nanotubes and selenium molecules were determined [4].This helps tounderstand the relationship between nanotubes electrical conductivity and their stability withthe adsorption of Se2.