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Structure and Stability of Phosphorus Nanoclusters in a Wide Composition Range (P17–P220)

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Abstract

The structures of phosphorus clusters with the number of atoms from 17 to 220 and their stability are studied theoretically. To calculate total energies of clusters a model is used that allows the highly accurate reproduction of density functional theory results. Calculations show that the most energetically favorable clusters Pn with 17 ≤ n ≤ 90 are single-stranded structures. At 91 ≤ n ≤ 125 these systems compete with double strands of fibrous phosphorus, and at n ≥ 126 fibrous phosphorus clusters become more favorable. The application of local stability criteria makes it possible to reveal the most stable clusters that are most likely to occur in the experiment.

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Funding

The work was supported by grant No. 22-22-00555 of the Russian Science Foundation.

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Authors and Affiliations

  1. Skolkovo Institute of Science and Technologies, Moscow, Russia

    D. V. Rybkovskiy, S. V. Lepeshkin, A. A. Mikhailova & V. S. Baturin

  2. Prokhorov Institute of General Physics, Russian Academy of Sciences, Moscow, Russia

    D. V. Rybkovskiy, S. V. Lepeshkin & A. A. Mikhailova

  3. Lebedev Physical Institute, Russian Academy of Sciences, Moscow, Russia

    S. V. Lepeshkin

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  1. D. V. Rybkovskiy
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  3. A. A. Mikhailova
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Correspondence to D. V. Rybkovskiy.

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Russian Text © The Author(s), 2024, published in Zhurnal Strukturnoi Khimii, 2024, Vol. 65, No. 2, 122362.https://doi.org/10.26902/JSC_id122362

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Rybkovskiy, D.V., Lepeshkin, S.V., Mikhailova, A.A. et al. Structure and Stability of Phosphorus Nanoclusters in a Wide Composition Range (P17–P220). J Struct Chem 65, 331–340 (2024). https://doi.org/10.1134/S0022476624020112

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