A first principles study of adsorption of hydrazine on C₂₀, C₄₀ and C₆₀ fullerene nanoclusters

ABSTRACT

The interactions of hydrazine (HZ) with fullerene C₂₀, C₄₀, and C₆₀ 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 C₂₀ 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 C₂₀ has a better sensing ability towards HZ than fullerene C₄₀ and C₆₀ 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.

KEYWORDS:

• Hydrazine
• sensor
• Fullerene
• DFT
• QTAIM

Acknowledgments

We would like to express our gratitude to the Department of Physics at Jahangirnagar University in Dhaka, Bangladesh, for their cooperation with the software. We thank the Jashore University of Science and Technology (JUST) permission to operate the optimisation tasks at the Physics Department of the Faculty of Science.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Author contribution

Sumaiya Yeasmin: Writing-Original Draft, Concept, Data generation & Data Analysis. Md. Mehade Hasan: Data Analysis, Editing, Formal Analysis, Review & Supervision. Adita Afrin Oishi: Editing, Review. Shahida Akter Bithe: Editing, Review. Debashis Roy: Editing & Review. Ali Shokhi Rad: Review.

Data availability

The data that support the findings of this study are available upon reasonable request from the authors.