Quantum chemical modeling of nanostructured silicon Sin (n = 2—308). The snowball-type structures
- 作者: Zyubina T.1, Zyubin A.1, Dobrovolsky Y.1, Volokhov V.1
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隶属关系:
- Institute of Problems of Chemical Physics, Russian Academy of Sciences
- 期: 卷 65, 编号 3 (2016)
- 页面: 621-630
- 栏目: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/237413
- DOI: https://doi.org/10.1007/s11172-016-1346-7
- ID: 237413
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详细
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.
作者简介
T. Zyubina
Institute of Problems of Chemical Physics, Russian Academy of Sciences
编辑信件的主要联系方式.
Email: zyubin@icp.ac.ru
俄罗斯联邦, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
A. Zyubin
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
俄罗斯联邦, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
Yu. Dobrovolsky
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
俄罗斯联邦, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
V. Volokhov
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: zyubin@icp.ac.ru
俄罗斯联邦, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432