Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters - Archive ouverte HAL Access content directly
Journal Articles Journal of Molecular Modeling Year : 2019

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.
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Dates and versions

hal-02285869 , version 1 (12-03-2021)

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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, 2019, 25 (5), pp.113. ⟨10.1007/s00894-019-3988-5⟩. ⟨hal-02285869⟩
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