Preparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO

Authors

• Kh. Tavakoli ¹
• M. Keshavarz ²
• A. Kazemi ¹

1. Chemistry Department, Islamic Azad University-, Shahrekord Branch, Shahrekord, Iran.
2. Islamic Azad University, shahreza Branch, Isfahan, Iran Chemistry Department, shahreza University, P O Box 311-86145, Isfahan, Iran.

Abstract

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(B3LYP) and basis set(6-31G) to study the adsorption effects CO₂ 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 CO₂ adsorption on the electronic properties(DOS) of the CNTs. The soft wares which were used in this study were Gaussian 03w; Gauss view 5.0w and Nano tub modeler. The Purpose of this study is to compare the effects of the basis set&CO₂ adsorption on the hardness of SWCNT (8, 0) in gases phase.

Keywords

• DOS
• SWCNT
• Hardness
• HOMO-LUMO
• DFT