پديدآورندگان :
Rezaei-Sameti Mehdi mrsameti@malayeru.ac.ir Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran; , Mirzaei .M Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran , Hosseini Pegah Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran
كليدواژه :
BNNTs , DFT , N2Ointeraction , Al , doped , Quantum
چكيده فارسي :
In this research we study the interaction and adsorption N2O gas on the exterior and interior of
pristine and Al doped armchair boron nitride nanotube (BNNTs). For this purpose we considered 12 different
stable configurations for adsorption N2O gas on the surface of nanotube and then all models are optimized
by using DFT theory. In the most cases the adsorption energy are negative and all process are favourable in view of thermodynamic approach. The adsorption energy of D models is more negative than those other
models and this model is more suitable than those other models. The computational results illustrate the
BNNTs is good candidate to adsorb and detect N2O gas.
