International Journal of Nano Dimension (Int. J. Nano Dimens.) CO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study Volume 7 (2016) Issue 3, August 2016 2024 02 28 CO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study 10.7508/ijnd.2016.03.008 EN Ashraf Sadat Ghasemi Department of Chemistry, Payame Noor University (PNU), P.O. Box,19395-4697, Tehran, Islamic Republic of Iran Ehsan Binaeian Chemical Engineering Department, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran Habibollah Tayebi Textile Engineering Department, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran Yasna Modanlou Jouybari Department of Chemical engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran Journal Article 2024 02 28 Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge transfer and dipole momentum were obtained to investigate the nuclear magnetic resonance (NMR) and Nuclear Quadrupole Resonance (NQR) spectroscopy parameters for (CO2-CNTs) model of zigzag (5,0) and armchair (4,4) SWCNTs. Comparison of the results of the zigzag and armchair models with calculated chemical shielding, electric filed gradient tensors at the sites of carbon on the Surface and open ended revealed that CO2 adsorption has a dramatic effect on the electronic structure of SWCNTs and the more adsorption on the surface is about -1.5747eV SWCNT-S (5, 0) nanotube.