Adsorption behavior of amphetamine on the inorganic BC3 nanotube and nanosheet: DFT studies

Abstract

Using density functional theory calculations, we investigated potential application of BC3 nanosheet and nanotube in amphetamine (AM) drug detection. The AM interacts with a B atom of the sheet and tube via its –NH2 group with adsorption energies about −10.7 and −15.5kcal/mol, respectively. The electronic properties of sheet and tube are not affected by AM drug which makes them inappropriate for detection process. To overcome this problem, they are doped with Si atom. The reactivity and sensitivity of the Si-doped systems significantly increase and these structures may be promising sensors for AM detection. The adsorption energies are about −21.3 and −24.5kcal/mol for Si-doped sheet and tube, respectively. The electrical conductivity of the Si-doped nanotube much more increases at the presence of AM compared to the Si-doped sheet. But the Si-doped sheet benefits from a short recovery time (~0.4s) compared to the Si-doped nanotube (~87.5s).