پديدآورندگان :
Rezaei-Sameti Mehdi mrsameti@malayeru.ac.ir Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran; , Padervand .V Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran , Chehardoli Fariba Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran.
كليدواژه :
AlPNTs , DFT , HCNinteraction , B , doped , Quantum
چكيده فارسي :
The aim of this research is to study the interaction and adsorption HCN molecule on the exterior and interior of pristine andB doped Aluminum phosphide nanotube (AlPNTs). At first step we consider 12 models for adsorption HCN molecule on the outer and inner surface and then all structures are optimized by using DFT theory. In the most cases the adsorption process on the exterior surface is exothermic. In the DOS spectrum Egap is in the range of3.52 to 3.53eV. And with adsorbing HCN gas the energy gap, global hardness and electrical potential change slightly from original values. The computational results illustrate the BPNTs is good candidate to adsorb and detect HCN gas.
