The investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8, 0) by Gap HOMO-LUMO

In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method and basis set to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge. The soft wares which were used in this study were Gaussian 03w; Gauss view 5.0w and Nano tub modeler. The prepuce of this study to compare the effects of the basis set&CO2 adsorption on the hardness of SWCNT (8, 0) in gases phase.

کلیدواژه ها:

hardness ، SWCNT ، DFT ، HOMO-LUMO