Quantum chemical modeling of nanostructured silicon Sin (n = 2—308). The snowball-type structures
- Авторлар: Zyubina T.1, Zyubin A.1, Dobrovolsky Y.1, Volokhov V.1
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Мекемелер:
- Institute of Problems of Chemical Physics, Russian Academy of Sciences
- Шығарылым: Том 65, № 3 (2016)
- Беттер: 621-630
- Бөлім: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/237413
- DOI: https://doi.org/10.1007/s11172-016-1346-7
- ID: 237413
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
T. Zyubina
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Хат алмасуға жауапты Автор.
Email: zyubin@icp.ac.ru
Ресей, 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
Ресей, 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
Ресей, 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
Ресей, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432