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Trends in Geometric, Energetic, Electronic, and Magnetic Properties of Vanadium–Copper Clusters Cu n V with n = 1–12: Density Functional Calculations

  • Structure of Matter and Quantum Chemistry
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Abstract

A systematic quantum chemical investigation on the geometric, energetic, electronic and magnetic properties of vanadium-copper nanoalloy clusters (n = 1–12) is performed by using BPW91/LanL2DZ calculations. The calculated results show that the structural evolution of Cu n V clusters favors a compact and icosahedral growth pattern and V atom favors occupying the most highly coordinated position. Energetic properties show that doping of one V atom contributes to strengthening the stability of the copper clusters with the growth of the clusters. The stacking mode of clusters apparently has a more important effect on the clusters stability than the electronic structure. However, electronic structures have some contribution to the stability of Cu n V clusters as well. The electronic properties of Cu n V are analyzed through vertical ionization potential (VIP), vertical electron affinity (VEA) and chemical hardness (η). The magnetism calculations show that when doping V atom in copper clusters, the cluster system generate a very large magnetic moment and its contribution mainly comes from the 3d orbital of doping-V atom.

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Authors and Affiliations

  1. Department of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, P.R. China

    Yan-Yun Dong, Cai-Yun Zhang & Bing-Qiang Wang

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  1. Yan-Yun Dong
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  2. Cai-Yun Zhang
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  3. Bing-Qiang Wang
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Correspondence to Cai-Yun Zhang.

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Dong, YY., Zhang, CY. & Wang, BQ. Trends in Geometric, Energetic, Electronic, and Magnetic Properties of Vanadium–Copper Clusters Cu n V with n = 1–12: Density Functional Calculations. Russ. J. Phys. Chem. 91, 2558–2568 (2017). https://doi.org/10.1134/S0036024417130295

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