Density functional study on the adsorption and dissociation of nitroamine over the nanosized tube of MgO

Maryam Nayebzadeh,Ali Ahmadi Peyghan,Hamed Soleymanabadi

doi:10.1016/j.physe.2014.04.016

Density functional study on the adsorption and dissociation of nitroamine over the nanosized tube of MgO

Maryam Nayebzadeh, Ali Ahmadi Peyghan + Show 1 more

https://doi.org/10.1016/j.physe.2014.04.016

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Journal: Physica. E, Low-dimensional systems & nanostructures	Publication Date: Apr 29, 2014
Citations: 70

Affiliation: K.N.Toosi University of Technology, Islamic Azad University Central Tehran Branch, Islamic Azad University, Science and Research Branch, Islamic Azad University, Tehran

#Density Functional Theory In Terms #Functional Theory In Terms + Show 8 more

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Abstract

The adsorption of nitroamine (NH2NO2) molecule was investigated on an MgO nanotube (MgONT) using density functional theory in terms of energetic, electronic and geometric properties. It was found that adsorption and dissociation energies of NH2NO2 on the tube are about 20.7–47.7 and 24.9–49.6kcal/mol, respectively. We found that the dissociation of nitroamine at the open ends of MgONT is thermodynamically feasible. Density of states analysis shows that the electronic properties of the MgONT were slightly changed after the adsorption and dissociation of NH2NO2 molecule.

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