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Stability, Electronic, and Magnetic Properties of Mo-Doped Gallium Clusters and Their Sensitivity toward Formaldehyde Molecule

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Abstract

The stability, electronic and magnetic properties of the GanMo (n = 2–10) clusters were investigated using DFT calculations at the TPSS/SDD method. The adsorption of the HCOH molecule over the surface of these clusters has also been evaluated in order to estimate their reactivity. The results reveal that the Ga4Mo and Ga7Mo clusters are found to be more stable than the other clusters, and the Mo atom in the binary clusters was viewed as the most favorable adsorption site for the molecules. The magnetic moments of the GanMo clusters vary from 0 and to 0.75 μB/atom, and their magnetism was mostly localized on Mo atom. The interaction of HCOH with the GanMo clusters is considered as a chemisorption process, with adsorption energies which vary from –24.5 to –49.1 kcal mol–1. The sensitivity of the GanMo clusters toward the HCOH molecule was also calculated, and the results show that these clusters could be employed as efficient nanosensors for the HCOH detection with a short recovery time.

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  1. Computational Catalysis Group, Laboratory of Applied Chemistry, University of Guelma, Box 401, 24000, Guelma, Algeria

    Nedjoua Cheghib, Meryem Derdare & Abdel-Ghani Boudjahem

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  1. Nedjoua Cheghib
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All persons who meet authorship criteria are listed as authors, and all authors certify that they have participated competently in the work to take overall responsibility for the content, including participation in the concept, design, analysis, writing, or revision of the manuscript.

Abdel-Ghani Boudjahem: supervision, project administration, writing-original draft, writing- review and editing; Nedjoua Cheghib: software, methodology; Meryem Derdare: conceptualization, investigation.

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Correspondence to Abdel-Ghani Boudjahem.

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Nedjoua Cheghib, Derdare, M. & Boudjahem, AG. Stability, Electronic, and Magnetic Properties of Mo-Doped Gallium Clusters and Their Sensitivity toward Formaldehyde Molecule. Russ. J. Inorg. Chem. 67 (Suppl 2), S85–S97 (2022). https://doi.org/10.1134/S0036023622602008

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