Abstract
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 −318.16kJmol−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.
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