Comparative study of adsorption of ozone molecule on pristine and Si doped Single Wall Carbon Nanotube by density functional theory

R.G. Atram & M.R. Sonawane
We report comparative study of ozone adsorption on pristine Single Walled Carbon Nanotube (SWCNT) (8, 0) and Silicon doped Single walled Carbon Nanotube (Si – SWCNT) by density functional theory calculations based on DeMol3 code. Importance is given to the effects of silicon doping in carbon nanotube for comparative study of adsorption of ozone. The results show that silicon doping keeps the semiconducting character of pure carbon nanotubes with reduction in band gap from 0.71...
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