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Quantum chemical modeling of nanostructured silicon Si n (n = 2—308). The snowball-type structures

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Abstract

To search for advanced anode materials for Li-ion rechargeable batteries, the structures, stabilities, and electronic properties of crystalline silicon and those of the snowball-type (SB) and core-shell (CS) silicon clusters Sizyubin@icp.ac.ru (n = 2—308) were quantum chemically modeled within the framework of the density functional theory with inclusion of gradient correction and periodic boundary conditions. The formation of SB agglomerates from smaller Sizyubin@icp.ac.ru clusters (n ≤ 7) is energetically preferable. At n ≥ 105 and circumscribed sphere diameters (D) ≥ 17—20 Å, CS isomers comprised of quasi-crystalline cores surrounded by small clusters are energetically more favorable than the SB isomers.

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Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation

    T. S. Zyubina, A. S. Zyubin, Yu. A. Dobrovolsky & V. M. Volokhov

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  1. T. S. Zyubina
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  2. A. S. Zyubin
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  3. Yu. A. Dobrovolsky
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  4. V. M. Volokhov
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Correspondence to T. S. Zyubina.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 0621—0630, March, 2016.

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Zyubina, T.S., Zyubin, A.S., Dobrovolsky, Y.A. et al. Quantum chemical modeling of nanostructured silicon Si n (n = 2—308). The snowball-type structures. Russ Chem Bull 65, 621–630 (2016). https://doi.org/10.1007/s11172-016-1346-7

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  • DOI: https://doi.org/10.1007/s11172-016-1346-7

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