The DFT Study of Oxygen Adsorption on Pristine and As-Doped of the (4, 4) Armchair Models BNNTs
محورهای موضوعی : Physical Chemistry & ElectrochemistryM Rezaei-Sameti 1 , F Khaje Joushaghani 2
1 - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran
2 - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran
کلید واژه: DFT, BNNTs, Adsorption O2, As-doped, NMR,
چکیده مقاله :
In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface of
boron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:
bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemical
potential, global hardness, global softness and NMR parameters of BNNTs are calculated at different
configurations of O2adsorption on the outer and inner surface of BNNTs by performing density functional
theory (DFT) using Gaussian 03 package of program. Our results reveal that the adsorption energy of all
models is exothermic and the Eads value in (A and B) undoped models of BNNTs is larger than those of the
other models. The results show that As-doped impurities and O2 adsorption decrease the adsorptionenergy
of O2gas on the surface of BNNTs andthe gap energy between HOMO-LUMO orbitaland increase the
conductivity of nanotube.
