سال انتشار: ۱۳۹۱

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

تعداد صفحات: ۴

نویسنده(ها):

M. Madani – Department of Chemistry, Shahre Rey Branch, Islamic Azad University, Tehran, Iran
M. Noei – Department of Chemistry, Mahshar Branch , Islamic Azad University , Mahshahr, Iran

چکیده:

The behavior of CO adsorbed on the external surface of H-capped (4,4) and (5,5) armchair single-walled carbon nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G** level of theory using the Gaussian 03 suite of programs. We present the nature of the CO interaction in selected sites of the nanotubes. The calculated adsorption energies for CO in O-down orientation are higher than those in C-down orientation for all of the configurations. More efficient adsorption energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of CO adsorption on the electronic properties of the nanotubes