Investigation and Study of Ga-doped Zigzag Single-Walled Carbon Nanotubes Using DFT calculation

The purpose of this study is Investigation of NO adsorption on carbon nanotube zigzag (8-0) doped by Ga based on the density functional theory (DFT) at various positions of NO gas molecules relative to nanotube. The optimum structure and vibration frequencies of this system are obtained by using of B3LYP level of theory and 6-311G basis sets with Gaussian 03 program. As the adsorption of NO on Ga doped nanotube is more than non doped nanotube it can use as a gas sensor.Recently researchers have more significant attention on adsorptions of gas by nanotubes due to their important role as components of model-catalysts, sensors and etc[1].

Keywords:

Nanotube , B3LYP , sensors , adsorption