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Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties
Abstract
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 $\ensuremath{\pi}$ bands in the graphene near the Fermi level. Rolled from the sheet, the nanotubes with diameter larger than $17\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$ are metals. Smaller nanotubes are semiconductors with the gap decreasing as the diameter and chiral angle increase.
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Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Cited by
Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality
Sergeeva, A. P., Popov, I. A., Piazza, Z. A., Li, W.-L., Romanescu, C., Wang, L.-S., & Boldyrev, A. I. (2014) · Accounts of Chemical Research · doi:10.1021/ar400310g · Cited by 608
Metadata
- Authors
- Yang, X., Ding, Y., & Ni, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-01-02
- Volume
- 77
- Issue
- 4
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2022815920
- Cited by
- 376
- References
- 1
- FWCI
- 9.94
- Type
- journal article
- Language
- en
- Open access
- closed
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- Yang, X., Ding, Y., & Ni, J. (2008). Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties. Physical Review B. https://doi.org/10.1103/physrevb.77.041402
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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