Collection of scientific works Nanosystems, nanomaterials, nanotechnologies
Year 2026 Volume 24, Issue 2
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Lekshmi R GANESH1, V BAIJU2,6, Dedhila DEVADATHAN3,6, Abhilash S4,6, and Y SHEENA MARY4,6

1SN College, Department of Physics, Varkala, India
2SN College, Department of Physics, Punalur, India
3SN College, Department of Physics, Kollam, India
4SN College, Department of Chemistry, Kollam, India
5FMN College, Department of Physics, Kollam, India
6University of Kerala, IN-695034 Thiruvananthapuram, India

Adsorption of Toxic Gases CH4, CO2 and NH3 on Copper Nanoclusters

625–636 (2026)

PACS numbers: 61.46.Bc, 68.43.Bc, 68.43.Fg, 71.15.Mb, 73.20.Hb, 78.30.-j, 82.60.Qr

Received 21 December, 2024; in revised form, 28 August, 2025

Designing a drug for the removal of a poisonous material is a great challenge. In order to design an efficient material, we have to optimise its molecular structure and study its various properties. Different methods are used to analyse the adsorption of analytes on molecules. It includes computational chemistry and related methods. In order to balance accuracy and computational expense, hybrid approaches like DFT are also used. This paper discusses the extensive details of the DFT application to the adsorption of Cu–Cu clusters. It is used to calculate the geometrical structures of Cu3–X (X = CH4, CO2, NH3), which are based on Cu clusters, as well as their interactions and adsorption. This allows for the discussion, determination, and some calculations of their associated binding energies, adsorption energies, and other thermodynamic and electronic properties. The HOMO–LUMO (highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO)) and MEP (molecular electrostatic potential) evaluations of molecular-orbital electronic configurations are also displayed. The positive and negative regions of the Cu clusters are designated by these structures. Surface-enhanced Raman spectroscopy (SERS) provides peak frequencies and intensities for the analytes/adsorbate and Cu–analytes (CH4, CO2, NH3) clusters.

KEY WORDS: adsorption clusters, adsorbate, density functional theory, nanoclusters

DOI: https://doi.org/10.15407/nnn.24.02.0625

Citation:
Lekshmi R Ganesh, V Baiju, Dedhila Devadathan, Abhilash S, and Y Sheena Mary, Adsorption of Toxic Gases CH4, CO2 and NH3 on Copper Nanoclusters, Nanosistemi, Nanomateriali, Nanotehnologii, 24, No. 2: 625–636 (2026); https://doi.org/10.15407/nnn.24.02.0625

Acknowledgments:
The authors express profound gratitude to Dr. Jamelah S. Al-Otaibi for her assistance in the computational studies.

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