Th eoretical study of NO adsorption on the surface of Nanotube doped by Ga

The purpose of this study is Investigation of NO ads orption on carbon nanotube doped by Ga based on the density functiona l theory (D FT) at vario us positions of NO gas molecules relative to nan otube (top, and central sites). The optimum structure and vibration frequencies of this system are obtained by using of B۳LYP level of the ory and ۶-۳ ۱۱G basis s ets with Gau ssian ۰۳ program. As the adsorp tion of NO on Ga doped nanotube is more than non doped nanot ube it can use as a gas sensor.Rec ently resear chers have more significant attenti on on adsorp tions of gas by nanotub es due to their importa nt role as components o f model-cata lysts, sensors and etc[۱].

کلیدواژه ها:

Nano tube ، B۳LY P ، sensors ، adsorption