Abstract
•To investigate the effects of N2O adsorption on the geometric and the electronic properties.•To determine the energy gaps, electronic properties such as binding energies, dipole moments.•Density of states analysis indicate strong interaction between adsorbate and adsorbent.
The adsorption behaviors of N2O on the geometric and the electronic characteristics of C60 and Al@C59 fullerenes have been studied through density functional theory (DFT). In this research, the adsorption of N2O on the structural and electronic properties of pristine and Al@C59 fullerenes has been evaluated to examine its feasibility as an N2O absorbent nanomaterial as a novel idea. Electronic properties of the adsorption complexes such as binding energies, dipole moments and global indices were determined. Interaction between N2O and C60 and Al@C59 fullerenes illustrate binding energies in the range of 0.2–41.2 kJ/mol. Al@C59 fullerene has been considered for the adsorption of N2O due to the effect of that on the of sensitivity of N2O molecule that is improved significantly. Density of state (DOS) analysis indicates that there is a strong interaction between adsorbate and adsorbent as evidenced by the occurrence of orbital hybridization between adsorbate and adsorbent during adsorption. Herein, the low binding energy and large electronic charge transfer between Al@C59 fullerene and N2O show the potential of Al@C59 as a suitable sensor for N2O gas.