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Electronic and Magnetic Properties of Small Nickel Clusters and Their Interaction with CO Molecule

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Abstract

A theoretical study was performed onto the small nickel clusters in order to evaluate their stability and electronic and magnetic properties using density functional theory (DFT) calculations at the BLYP/Def2-TZVP level of theory. The adsorption of CO molecule over the surface of these clusters has also been investigated. The results show that the Ni6 and Ni8 clusters are more stable than their neighbors. The magnetic moments of these clusters are in the range of 0.67 to 1.33 μB/atom. The results reveal also that the local magnetic moment of 3d orbitals in Nin clusters plays a crucial role in the magnetism of the Nin clusters. The interaction between the clusters and the CO molecule was found to be very strong, and the calculated adsorption energies range from – 30.8 to – 44.6 kcal mol−1. Moreover, the electronic properties of these clusters are greatly changed upon adsorption process. The change in energy gap (ΔEg) of the Ni clusters is considerable, reflecting that these clusters are very sensitive to the presence of the CO molecule onto their surface. Thus the Nin clusters can be employed as nanosensors for the detection of the CO molecule.

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

    Abdel-Ghani Boudjahem, Mouhssin Boulbazine & Meryem Derdare

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Boudjahem, AG., Boulbazine, M. & Derdare, M. Electronic and Magnetic Properties of Small Nickel Clusters and Their Interaction with CO Molecule. J Supercond Nov Magn 34, 561–570 (2021). https://doi.org/10.1007/s10948-020-05720-x

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