Adsorption and electronic properties of pristine and Al-doped C₆₀ fullerenes using N₂O molecule: A theoretical study

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.