Preparation and investigation of the adsorption effects of CO۲ on the hardness of the SWCNT (۸,۰) by gap HOMO-LUMO

In this study the hardness SWCT was calculated with B۳LYP,HF method and ۳-۲۱G,۶-۳۱G,۶-۳۱۱G basis set .Then it was investigated with the best method(B۳LYP) and basis set(۶-۳۱G) to study the adsorption effects CO۲ on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO۲ adsorption on the electronic properties(DOS) of the CNTs. The soft wares which were used in this study were Gaussian ۰۳w; Gauss view ۵.۰w and Nano tub modeler. The Purpose of this study is to compare the effects of the basis set&CO۲ adsorption on the hardness of SWCNT (۸, ۰) in gases phase.