A dsorptio properties of biato mic gases on (۸,۰) zigzag Single-walled carbon n anotubes: a densit y functional study

The behavior of the biatomic gases (O۲, CO۲) adsorbed on the external surface of H-c apped (۸,۰) zigzag Single-Walled carbon na notubes was studied b y using density functional calculations. Geometry Opti mizations were carried out at the H F, BLYP, B۳LYP/۳-۲۱G,۶-۳۱G,۶-۳۱۱G level of theory using the Ga ussian ۰۳ suite of progra ms. We present the nat ure of the ( O۲, CO۲) s urface interaction in s elected sites of the na notubes . Binding en ergies corresponding to adsorption o f the biato mic gases are calculated to be in th e range -۰.۰۸۱۶۹-(۰.۳۴۵ ۶۹) K.Cal. mol-۱. We provide the effects of (O۲,CO۲) adsorption on the ,electronic prope rties (DOS) and bond gap (HOMO- LUMO) of the nanotubes

کلیدواژه ها:

Nanotube ، Adsorption ، Binding energy ، DF T ، HOMO-L UMO