کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5457288 | 1515549 | 2017 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of hypercoordinated copper silicide nanotubes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A DFT study of hypercoordinated copper silicide nanotubes A DFT study of hypercoordinated copper silicide nanotubes](/preview/png/5457288.png)
چکیده انگلیسی
The stability and electronic structures of copper silicide nanotubes (CuSiNTs) are calculated using first-principles density functional theory. Here these CuSiNTs of various different diameters, chiral vectors and morphologies were obtained by rolling up a novel two-dimensional hypercoordinated Cu2Si monolayer with high stability (Yang et al., J. Am. Chem. Soc. 137 (2015) 2757â2762). Electronic structure calculations showed that these CuSiNTs are conductors independent of their chiral vectors, diameters and morphologies. In addition, molecular dynamics (MD) simulations of the (6, 0) tube and the (8, 4) tube were performed. It was found that the (8, 4) tube has very good thermal stability and that its structure does not break down during MD simulations at initial temperatures up to 1500Â K. Based on their electrical conductivity and good thermal stability, these CuSiNTs are promising candidates to envision application as metallic connections in nanoscale electronic devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 253, March 2017, Pages 1-5
Journal: Solid State Communications - Volume 253, March 2017, Pages 1-5
نویسندگان
Ling-Yan Ai, Hui-Yan Zhao, Jing Wang, Ying Liu,