Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5457288 | Solid State Communications | 2017 | 15 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Ling-Yan Ai, Hui-Yan Zhao, Jing Wang, Ying Liu,