پديدآورندگان :
Rezaei Sameti Mehdi mrsameti@malayeru.ac.ir Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran; , Hosseini Pegah Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran , Hemmati .N Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran , Mehrabi Elham Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran
كليدواژه :
BeONTs , DFT , N , doped , N2O
چكيده فارسي :
In this work, we study the adsorption of N2O gas on the exterior and interior of pristine and N doped Beryllium oxide nanotube (BeOTs).The structures of all consider configuration models are optimized by using DFT theory. In the most cases the adsorption process on the exterior surface is endothermic in view of thermodynamic approach. In the DOS spectrum Egap is in the range 4.6 to 5.86 eV. And with adsorbing N2O gas the energy gap, global hardness and electrical potential change significantly from original values. The MEP (molecular electron potential) reveals that the most charge density at all adsorption models are localized on the N2O adsorption region1.
