Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties | |
Yang, Xiaobao ; Ding, Yi ; Ni, Jun | |
2010-05-06 ; 2010-05-06 | |
关键词 | TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET CARBON NANOTUBES MOLECULAR-DYNAMICS MICROTUBULES TRANSITION CLUSTERS METALS ROUTE BONDS Physics, Condensed Matter |
中文摘要 | Using first-principles calculations, we predict a novel stable boron sheet and boron nanotubes which show various electronic properties. The boron sheet is flat and has the structure that the two centers of each three hexagons in the hexagonal lattice are filled with additional atoms, which preserves the symmetry of the triangular lattice. The boron sheet is metal, and there are bands similar to the pi bands in the graphene near the Fermi level. Rolled from the sheet, the nanotubes with diameter larger than 17 angstrom are metals. Smaller nanotubes are semiconductors with the gap decreasing as the diameter and chiral angle increase. |
语种 | 英语 ; 英语 |
出版者 | AMER PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA |
内容类型 | 期刊论文 |
源URL | [http://hdl.handle.net/123456789/15365] |
专题 | 清华大学 |
推荐引用方式 GB/T 7714 | Yang, Xiaobao,Ding, Yi,Ni, Jun. Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties[J],2010, 2010. |
APA | Yang, Xiaobao,Ding, Yi,&Ni, Jun.(2010).Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties.. |
MLA | Yang, Xiaobao,et al."Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties".(2010). |
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