Computational study of adsorption of some gas molecules on the undoped and N-doped fullerenes C20 bowl as a gas sensor

Many researchers from around the world are working hard to find solutions to purify the air of pollutants, specifically greenhouse gases like (CO, CO2 and CH4) during this project, great efforts have been made for finding the simplest way to get rid of these gas molecules in the air by adsorption using pure and nitrogen doped fullerenes (C20).Density functional theory (DFT) was used at the B3LYP/6-21G level through the Gaussian 09W program package. The results indicate in our work that the gas molecules CO and CO2) are weak physisorption molecules of pure and N- fullerenes with an adsorption energy (Ead) ranging from (- 0.44 to- 0.3), while (CH4) is a powerful chemisorption molecule on C20 and N- C20. The geometry optimization and electronic properties of fullerene C20were investigated with the presence of gas molecules and their absence, to understand the possibility of fullerene C20 and N-fullerene C20to be used as a sensor to detect these gases leading to improve the human health.