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Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

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Abstract

The structural, electronic and magnetic properties of niobium- and tantalum-doped germanium clusters MGen (M = Nb, Ta and n = 1–19) were investigated by first principles calculations within the density functional theory (DFT) approach. Growth pattern behaviors, stabilities, and electronic properties are presented and discussed. Endohedral cage-like structures in which the metal atom is encapsulated are favored for n ≥ 10. The doping metal atom contributes largely to strengthening the stability of the germanium cage-like structures, with binding energy ordered as follows BE(Gen + 1) < BE (VGen) < BE(NbGen) < BE(TaGen). Our results highlight the relative high stability of NbGe15, TaGe15 and VGe14.

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

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Acknowledgments

F.R. thanks the GENCI-IDRIS (Grant A0050807662) center for generous allocation of computational time.

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Authors and Affiliations

  1. Laboratoire de Physique Théorique, Faculté des Sciences Exactes, Université de Bejaia, 06000, Bejaia, Algeria

    C. Siouani & S. Mahtout

  2. Département des Sciences de la matière, Faculté des Sciences, Université d’Alger 1, 16000, Alger, Algeria

    C. Siouani

  3. Univ Lyon, Univ Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, 69622, Villeurbanne, France

    F. Rabilloud

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  1. C. Siouani
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Correspondence to S. Mahtout or F. Rabilloud.

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Siouani, C., Mahtout, S. & Rabilloud, F. Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters. J Mol Model 25, 113 (2019). https://doi.org/10.1007/s00894-019-3988-5

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