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. Crown Copyright (C) 2012 Published by Elsevier B. V. All rights reserved.