SO۳-۲ ion adsorption on (۸, ۰) zigz ag Carbon Nano tu bes

We studied the adsorptions o f SO۳-۲on the zigzag ( ۸, ۰) Carbo n Nano tub es (SWCNT) by means of density functional theory (DFT) calculatio ns. Our results show th at binding energy corresponding to adsorption of SO۳-۲ on the C site in the (۸, ۰) carbo n nanotube was calculated -۲.۲۵e. The calculated binding energies fo r SO۳-۲ in S -down orientation are h igher than t hose in O-do wn orientation for the configuration s.

کلیدواژه ها:

Carbo n nanotube ، Adsorptio n ، binding energy ، SO۳-۲ ، DFT