سال انتشار: ۱۳۹۱

محل انتشار: اولین همایش ملی کاربرد نانوتکنولوژی در صنایع نفت و پتروشیمی

تعداد صفحات: ۳

نویسنده(ها):

Z. Rezaei – Department of Chemistry, Shahreza Branch, Islamic Azad University, Shahreza, Iran
M. Keshavarz –
A. Kazemi – Department of Chemistry, Sharekord Branch, Islamic Azad University, Sharekord, Iran
M.H rezaei – Department of Chemical Engineering, Meymeh Branch, Islamic Azad University, Meymeh, Iran

چکیده:

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].