Comparison of Adsorption of CO2 Molecule on the Surface and open ended (SWCNTs)

Adsorbed CO2 gas on the surface and open ended semiconducting Single-wall zigzag (5,0) and armchair (4,4)carbon nanotubes (SWCNTs) were studied using density functional theory (DFT) calculations. Methods, the ionizationpotential (I), electron affinity (A), electronegativity (  ), electrophicility ( ), and hardness have been calculated usingDensity Functional Theory (DFT) approach with B3PW91/6-311++G** level of theory method standard basis set usingGAUSSIAN 98 package of program [1-2]. The plots of Frontier Molecular Orbital and molecular electrostatic potential(MEP) for CO2 molecule along with the spin density distribution for its SWCNTs have been demonstrated .For the firsttime, we indicated the chemically active sites of the CO2-CNTs by Fukui functions. Calculated components ofpolarizability tensor illustrate that Adsorbed CO2 gas molecule on the surface and open ended semiconducting Singlewallzigzag (5,0) and armchair (4,4) carbon nanotubes has important role in its chemical reactivity. Binding energycorresponding to the most stable configuration of CO2 on the surface (5, 0) CNT is found to be -1.5747eV, which is hightypical sensitivity to CO2 molecule

Keywords:

Adsorption , CO2 , SWCNTs , Surface and open ended