Adsorption properties of N2O on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: A computational study

作者：Baei Mohammad T^*; Soltani Ali Reza; Moradi Ali Varasteh; Lemeski E Tazikeh

来源：Computational and Theoretical Chemistry, 2011, 970(1-3): 30-35.

DOI：10.1016/j.comptc.2011.05.021

• Boron nitride nanotube
• Adsorption
• Binding energy
• DFT

The behavior of N2O adsorbed on the external surface of H-capped (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes was studied by means of DFT and ab initio calculations. Geometry optimizations were carried out at the B3LYP/6-31G* and MP2/6-311 + G** levels of theory using the Gaussian 03 suites of programs. We present the nature of the N2O interaction in selected sites of the nanotubes. The calculations indicated that pristine the BNNTs cannot be used as an N2O storage medium. Binding energies corresponding to adsorption of the N2O are calculated to be in the range 1-6 kJ mol(-1). In all pathways for the zigzag configurations of (6,0), (7,0), and (8,0), the N2O parallel to the BNNTs are the most stable configurations. Comparison of the calculated binding energies of obtained at the B3LYP/6-31G* and MP2/6-311 + G** levels of theory indicated that the calculated bonding energies for N2O at the B3LYP/6-31G* method are more than that at MP2/6-311 + G** method. More efficient binding energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of N2O adsorption on the electronic properties of the nanotubes.

• 出版日期2011-9-1