Abstract
The aims of this work is to scrutinize the structural, physical and electrical properties of nitroamine (NH2NO2) adsorption on the outer and inner surface of pristine and C-replacing boron nitride nanosheet (BN nanosheet), using density functional theory methods at cam-B3LYP/6-31G (d) level of theory. Inspections of determined results represent that the adsorption of nitramide on the outer surface of pristine and C-replaced BN nanosheet is exothermic and on the inner surface it is endothermic. The deformation energy of system displays that the geometry and structure of BN nanosheet and nitramide in the BN nanosheet/NH2NO2 complex change significantly from the original state, whereas the quantum parameters and gap energy of the BN nanosheet/NH2NO2 system alter slightly from the original state. The nuclear magnetic resonance and molecular electrostatic potential consequences exhibit that in the BN nanosheet/NH2NO2 complex, the highest density of electrons is concentrated surrounding the NH2NO2 molecule.
Highlights
After the discovery of the carbon nanotube, extensive researches have been done to find other nanomaterials and nanoconfigurations
Inspections of determined results represent that the adsorption of nitramide on the outer surface of pristine and C-replaced BN nanosheet is exothermic and on the inner surface it is endothermic
In the A-j model, the NH2NO2 molecule dissociates into 2O atoms and NNH2 part, and in this model the 2O atoms are chemically adsorbed on the surface of the nanosheet and the NNH2 part goes away from the nanosheet
Summary
After the discovery of the carbon nanotube, extensive researches have been done to find other nanomaterials and nanoconfigurations. One of the most interesting configurations of carbon is graphene. The band gap of graphene sheet is almost zero and this property is useful to making electronic devices. In recent years, functionalizing and doping methods have been extensively used to increase the efficiency of graphene sheet in electronic and nanodetector applications [8,9,10,11]. Boron nitride nanosheet was discovered in 2005 and, due to its structural and fundamental properties, it is useful in making nanochips, nanosensors, optoelectronic devices, nanoscale device technology and nanoadsorbent [19,20,21,22,23,24,25,26,27,28,29,30]. BN nanosheet with a band gap in the range of 4.2–6 eV is notably used to make a sensitive sensor of toxic and hazardous compounds in industries [12, 27, 28, 31,32,33,34,35]
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