Yasna Modanlou Jouybari
Department of Chemical engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
[ 1 ] - CO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study
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...
[ 2 ] - CO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study
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...
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