Quantum chemical modeling of nanostructured silicon Sin (n = 2—308). The snowball-type structures
- Authors: Zyubina T.S.1, Zyubin A.S.1, Dobrovolsky Y.A.1, Volokhov V.M.1
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Affiliations:
- Institute of Problems of Chemical Physics, Russian Academy of Sciences
- Issue: Vol 65, No 3 (2016)
- Pages: 621-630
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/237413
- DOI: https://doi.org/10.1007/s11172-016-1346-7
- ID: 237413
Cite item
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.
About the authors
T. S. Zyubina
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Author for correspondence.
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
A. S. Zyubin
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
Yu. A. Dobrovolsky
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
V. M. Volokhov
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432