Sadegh Afsharia - School of Chemistry, Damghan University, Damghan, Iran
Ameneh Izadi - School of Chemistry, Damghan University, Damghan, Iran
S.Ahmad Nabavi Amri - School of Chemistry, Damghan University, Damghan, Iran

The interaction of pristine and Al-doped and Ga-doped boron-nitride nanotube ammonia have been studiedby the density functional theory’s method at the B3YP/6-31+(d) level of theory. The interaction of the ammonia fromtwo sides (Hidrogen and Nitrogen atom) with the mentioned systems. There is no interaction from Hydrogen sides ofammonia with the mentioned structures, but there are interaction between the Nitrogen atom of ammonia. The esp’s ofstructures have been calculated, too. The esp of the structures had the same trend with the interactions. Also, the densityof states has been studied for the interactions. The interaction cause to increase the Eg for all of the three system. Inaddition, the interaction energy and difference Gibbs free energy have been calculated. The calculated interactionenergy’s show that the interaction for Al doped BN nanotube/NH3 was the strongest and the interaction for pristine BNnanotube/NH3 was the weakest. The calculated difference Gibbs free energies show the same result. This means thatammonia adsorption on the Al doped BN nanotube is easiest and on the pristine BN nanotube is hardest for these threesystems in the room temperature.

Biomarker gases; Ammonia; Boron Nitride nanotubes; Density Functional Theory; Dopping