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Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

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Abstract

First principles calculations are performed to investigate the structural and electronic properties of small IrGen (n = 1–20) clusters. Cage-like configurations where the iridium atom is encapsulated inside a germanium cage are predicted to be favored for n ≥ 12. Doping Ir atom enhances the stability of the corresponding germanium frame. Our results highlight the great stability of IrGe13 which presents a high-symmetry cage-like geometry and a peculiar electronic structure in which the valence electrons of Ir and Ge atoms are delocalized and exhibit a shell structure. Absorption spectra, vertical ionization potentials, and electron affinities are also calculated and discussed.

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Acknowledgments

FR thanks the GENCI-IDRIS (Grant A0070807662) center for generous allocation of computational time.

Funding

This work was supported by the open research fund of the “General Direction of Research and Technological Development DGRSDT” of the “Ministry of Higher Education and Scientific Research”, Algeria.

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Authors and Affiliations

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

    Mustafa Lasmi & Sofiane Mahtout

  2. CNRS, Institut Lumière Matière, Univ Lyon, Université Claude Bernard Lyon 1, F-69622, Villeurbanne, France

    Franck Rabilloud

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  1. Mustafa Lasmi
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  2. Sofiane Mahtout
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Correspondence to Sofiane Mahtout or Franck Rabilloud.

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Lasmi, M., Mahtout, S. & Rabilloud, F. Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters. J Nanopart Res 23, 26 (2021). https://doi.org/10.1007/s11051-020-05124-x

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