DFT study on the adsorption behavior and electronic response of AlN nanotube and nanocage toward toxic halothane gas

• Published in: Physica. E, Low-dimensional systems & nanostructures Low-dimensional systems & nanostructures, 2018-04, Vol.98, p.53-59
• Main Authors: Mohammadi, R., Hosseinian, A., Khosroshahi, E. Saedi, Edjlali, L., Vessally, E.
• Format: Article
• Language: English
• Subjects: Adsorption; Aluminum nitride nanostructure; DFT; Sensor
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2017.12.019

We have investigated the adsorption of a halothane molecule on the AlN nanotube, and nanocage using density functional theory calculations. We predicted that the halothane molecule tends to be physically adsorbed on the surface of AlN nanotube with adsorption energy (Ead) of −4.2 kcal/mol. The electronic properties of AlN nanotube are not affected by the halothane, and it is not a sensor. But the AlN nanocage is more reactive than the AlN nanotube because of its higher curvature. The halothane tends to be adsorbed on a hexagonal ring, an AlN bond, and a tetragonal ring of the AlN nanocage. The adsorption ability order is as follows: tetragonal ring (Ead = −14.7 kcal/mol) > AlN bond (Ead = −12.3 kcal/mol) > hexagonal ring (Ead = −10.1 kcal/mol). When a halothane molecule is adsorbed on the AlN nanocage, its electrical conductivity is increased, demonstrating that it can yield an electronic signal at the presence of this molecule, and can be employed in chemical sensors. The AlN nanocage benefits from a short recovery time of about 58 ms at room temperature. •Halothane adsorption is studied on the AlN nanostructures by DFT.•AlN nanotube is not a proper sensor for halothane.•AlN nanocage is a good sensor for halothane.•Recovery time for AlN nanocage is about 0.4 ms.•Adsorption energy is −13.8 kcal/mol for AlN nanocage.