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

作者：Soltani Alireza^*; Taghartapeh Mohammad Ramezani; Mighani Hossein; Pahlevani Amin Allah; Mashkoor Reza

来源：Applied Surface Science, 2012, 259: 637-642.

DOI：10.1016/j.apsusc.2012.07.089

• Aluminum nitride nanotubes
• Aluminum phosphide nanotubes
• Boron phosphide nanotubes
• SCN
• DFT

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.

• 出版日期2012-10-15