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

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.
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https://hal-univ-lyon1.archives-ouvertes.fr/hal-02285869
Contributor : Marie-Gabrielle Chautard <>
Submitted on : Friday, September 13, 2019 - 10:47:39 AM
Last modification on : Thursday, October 15, 2020 - 8:54:05 AM

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C. Siouani, S. Mahtout, Franck Rabilloud. Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters. Journal of Molecular Modeling, Springer Verlag (Germany), 2019, 25 (5), pp.113. ⟨10.1007/s00894-019-3988-5⟩. ⟨hal-02285869⟩

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