10.7508/ijnd.2011.04.010

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

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  • Kh. Tavakoli1,
  • M. Keshavarz2,
  • A. Kazemi1,
  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.

Published in Issue 2024-03-01

How to Cite

Tavakoli, K., Keshavarz, M., & Kazemi, A. (2024). Preparation and investigation of the adsorption effects of CO2 on the hardness of the SWCNT (8,0) by gap HOMO-LUMO. International Journal of Nano Dimension, 2(4). https://doi.org/10.7508/ijnd.2011.04.010
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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

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