Adsorption of toxic gases by an open nanocone coupled with an iron atom

چکیده مقاله

Density functional theory (DFT) calculations were used in order to study the adsorption of some toxic gases in the air by an open nanocone coupled with an iron atom (FeCNC). The BSSE (basis set superposition error) counterpoise correction (CP) was included during the geometry optimization for all systems. The results indicated that the effect of inclusion of BSSE-CP correction during the optimization is very important in the adsorption of some toxic gases by FeCNC.