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The interactions of hydrazine (HZ) with fullerene C 20 , C 40 , and C 60  adsorbents are interpreted in the current study using density functional theory (DFT). In order to demonstrate the interaction behaviour, we have studied the adsorption energies, dipole moments, HOMO–LUMO orbital analyses, global indices, thermodynamic parameters, and UV-vis spectra. We found that HZ adsorp with a maximum adsorption energy of – 14.03 KJ/mol on C 20  surfaces, i.e. physisorption interaction, and the interaction type is exothermic. The MEP map analysis displayed that charges had been transferred between the adsorbent and adsorbate after the interaction. To describe the details of interaction behaviour, we examined the densities of states (DOS). Moreover, the QTAIM analysis found that substantially all complexes had a weak electrostatic interaction. Our study displayed that fullerene C 20  has a better sensing ability towards HZ than fullerene C 40  and C 60  which will help to keep people safe from the harmful effects of HZ and be used in cancer research, as rocket fuel in spacecraft, as an emulsifier, a catalyst, a blowing agent, and as a precursor in various pharmaceutical products.

A first principles study of adsorption of hydrazine on C 20 , C 40 and C 60 fullerene nanoclusters