A first-principles study of the SCN− chemisorption on the surface of AlN, AlP, and BP nanotubes

We have performed first-principles calculations to explore the adsorption behavior of the SCN− on electronic properties of AlN, AlP, and BP nanotubes. The adsorption value of SCN− for the most stable formation on the AlPNT is about −318.16 kJ mol−1, which is reason via the chemisorptions of SCN anion. The computed density of states (DOS) indicates that a notable orbital hybridization take place between SCN− and AlP nanotube in adsorption process. Finally, the AlP nanotube can be used to design as useful sensor for nanodevice applications.