Đăng nhập
Tìm kiếm nâng cao
Tên bài báo
Tác giả
Năm xuất bản
Tóm tắt
Lĩnh vực
Phân loại
Số tạp chí

Bản tin định kỳ
Báo cáo thường niên
Tạp chí khoa học ĐHCT
Tạp chí tiếng anh ĐHCT
Tạp chí trong nước
Tạp chí quốc tế
Kỷ yếu HN trong nước
Kỷ yếu HN quốc tế
Book chapter
Tạp chí quốc tế 2016
Số tạp chí 28(2016) Trang: 195401-195409
Tạp chí: Journal of Physics: Condensed Matter

Models of amorphous silicene (a-silicene) containing 104 atoms are obtained by cooling from the melt via molecular dynamics (MD) simulation. The evolution of various kinds of structural and thermodynamic behavior in models upon cooling from the melt is found, including total energy, radial distribution function (RDF), interatomic distance, coordination number, and ring and bond-angle distributions. We also show the buckling distribution and a 2D visualization of the atomic configurations. The diffraction pattern shows that a glass state is indeed formed in the system. The glass transition temperature of 2D silicon (Tg = 1350 K) has a reasonable value compared to that of its 3D counterpart. Calculations show that although most atoms in a-silicene obtained at 300 K have a three-fold coordination and mainly evolve into six-fold rings, a-silicene also contains various structural defects including those not found in crystalline silicene (c-silicene) such as adatoms, clusters of small-membered rings, large-membered rings and local linear defects. The concentration of defects in a-silicene is much higher than that of the crystalline version. We find that buckling is not unique for all the atoms in the model. The strong distorted structure of a-silicene compared to that of the crystalline version may lead to physico-chemical properties, including the possibility of opening the band gap in the former compared to the zero band gap of the latter. Note that due to the fixed length being equal to buckling of 0.44 Å in the z direction with the elastic reflection behavior boundary, our models are relevant for a-silicene formed in confinement between two planar simple hard walls.

Các bài báo khác
Số tạp chí 10(2016) Trang: 813-820
Tạp chí: International Journal of Automation Technology
Số tạp chí 64(Supplement 1)(2016) Trang: S53-S63
Tạp chí: Japanese Journal of Veterinary Research
Số tạp chí 56(2016) Trang: 25-39
Tạp chí: International Letters of Natural Sciences
Số tạp chí 4(2016) Trang: 14-26
Tạp chí: International Journal of Pharmacology, Phytochemistry and Ethnomedicine
Số tạp chí 10.3389/fenvs.2016.00019(2016) Trang: 1-23
Tạp chí: Frontiers in Environmental Science

Vietnamese | English

Vui lòng chờ...