Two-dimensional boron monolayer sheets

Xiaojun Wu, Jun Dai, Yu Zhao, Zhiwen Zhuo, Jinlong Yang, Xiao Cheng Zeng

Research output: Contribution to journalArticle

350 Citations (Scopus)

Abstract

Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-standing flat monolayer structures, evidenced by recent successful synthesis of single-walled and multiwalled boron nanotubes (MWBNTs). From an extensive structural search using the first-principles particle-swarm optimization (PSO) global algorithm, two boron monolayers (α 1- and β 1-sheet) are predicted to be the most stable α- and β-types of boron sheets, respectively. Both boron sheets possess greater cohesive energies than the state-of-the-art two-dimensional boron structures (by more than 60 meV/atom based on density functional theory calculation using PBE0 hybrid functional), that is, the α-sheet previously predicted by Tang and Ismail-Beigi and the g 1/8- and g 2/15-sheets (both belonging to the β-type) recently reported by Yakobson and co-workers. Moreover, the PBE0 calculation predicts that the α-sheet is a semiconductor, while the α 1-, β 1-, g 1/8-, and g 2/15-sheets are all metals. When two α 1 monolayers are stacked on top each other, the bilayer α 1-sheet remains flat with an optimal interlayer distance of ∼3.62 Å, which is close to the measured interlayer distance (∼3.2 Å) in MWBNTs.

Original languageEnglish (US)
Pages (from-to)7443-7453
Number of pages11
JournalACS Nano
Volume6
Issue number8
DOIs
StatePublished - Aug 28 2012

Fingerprint

Boron
Monolayers
boron
Nanotubes
interlayers
nanotubes
Chemical elements
Particle swarm optimization (PSO)
Density functional theory
Carbon
Metals
Semiconductor materials
Atoms
density functional theory
optimization
carbon
synthesis

Keywords

  • boron monolayer sheet
  • double-walled boron nanotube
  • hybrid density functional
  • interlayer distance

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Wu, X., Dai, J., Zhao, Y., Zhuo, Z., Yang, J., & Zeng, X. C. (2012). Two-dimensional boron monolayer sheets. ACS Nano, 6(8), 7443-7453. https://doi.org/10.1021/nn302696v

Two-dimensional boron monolayer sheets. / Wu, Xiaojun; Dai, Jun; Zhao, Yu; Zhuo, Zhiwen; Yang, Jinlong; Zeng, Xiao Cheng.

In: ACS Nano, Vol. 6, No. 8, 28.08.2012, p. 7443-7453.

Research output: Contribution to journalArticle

Wu, X, Dai, J, Zhao, Y, Zhuo, Z, Yang, J & Zeng, XC 2012, 'Two-dimensional boron monolayer sheets', ACS Nano, vol. 6, no. 8, pp. 7443-7453. https://doi.org/10.1021/nn302696v
Wu X, Dai J, Zhao Y, Zhuo Z, Yang J, Zeng XC. Two-dimensional boron monolayer sheets. ACS Nano. 2012 Aug 28;6(8):7443-7453. https://doi.org/10.1021/nn302696v
Wu, Xiaojun ; Dai, Jun ; Zhao, Yu ; Zhuo, Zhiwen ; Yang, Jinlong ; Zeng, Xiao Cheng. / Two-dimensional boron monolayer sheets. In: ACS Nano. 2012 ; Vol. 6, No. 8. pp. 7443-7453.
@article{b6aefb4fba064db2a2be167fd16ac886,
title = "Two-dimensional boron monolayer sheets",
abstract = "Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-standing flat monolayer structures, evidenced by recent successful synthesis of single-walled and multiwalled boron nanotubes (MWBNTs). From an extensive structural search using the first-principles particle-swarm optimization (PSO) global algorithm, two boron monolayers (α 1- and β 1-sheet) are predicted to be the most stable α- and β-types of boron sheets, respectively. Both boron sheets possess greater cohesive energies than the state-of-the-art two-dimensional boron structures (by more than 60 meV/atom based on density functional theory calculation using PBE0 hybrid functional), that is, the α-sheet previously predicted by Tang and Ismail-Beigi and the g 1/8- and g 2/15-sheets (both belonging to the β-type) recently reported by Yakobson and co-workers. Moreover, the PBE0 calculation predicts that the α-sheet is a semiconductor, while the α 1-, β 1-, g 1/8-, and g 2/15-sheets are all metals. When two α 1 monolayers are stacked on top each other, the bilayer α 1-sheet remains flat with an optimal interlayer distance of ∼3.62 {\AA}, which is close to the measured interlayer distance (∼3.2 {\AA}) in MWBNTs.",
keywords = "boron monolayer sheet, double-walled boron nanotube, hybrid density functional, interlayer distance",
author = "Xiaojun Wu and Jun Dai and Yu Zhao and Zhiwen Zhuo and Jinlong Yang and Zeng, {Xiao Cheng}",
year = "2012",
month = "8",
day = "28",
doi = "10.1021/nn302696v",
language = "English (US)",
volume = "6",
pages = "7443--7453",
journal = "ACS Nano",
issn = "1936-0851",
publisher = "American Chemical Society",
number = "8",

}

TY - JOUR

T1 - Two-dimensional boron monolayer sheets

AU - Wu, Xiaojun

AU - Dai, Jun

AU - Zhao, Yu

AU - Zhuo, Zhiwen

AU - Yang, Jinlong

AU - Zeng, Xiao Cheng

PY - 2012/8/28

Y1 - 2012/8/28

N2 - Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-standing flat monolayer structures, evidenced by recent successful synthesis of single-walled and multiwalled boron nanotubes (MWBNTs). From an extensive structural search using the first-principles particle-swarm optimization (PSO) global algorithm, two boron monolayers (α 1- and β 1-sheet) are predicted to be the most stable α- and β-types of boron sheets, respectively. Both boron sheets possess greater cohesive energies than the state-of-the-art two-dimensional boron structures (by more than 60 meV/atom based on density functional theory calculation using PBE0 hybrid functional), that is, the α-sheet previously predicted by Tang and Ismail-Beigi and the g 1/8- and g 2/15-sheets (both belonging to the β-type) recently reported by Yakobson and co-workers. Moreover, the PBE0 calculation predicts that the α-sheet is a semiconductor, while the α 1-, β 1-, g 1/8-, and g 2/15-sheets are all metals. When two α 1 monolayers are stacked on top each other, the bilayer α 1-sheet remains flat with an optimal interlayer distance of ∼3.62 Å, which is close to the measured interlayer distance (∼3.2 Å) in MWBNTs.

AB - Boron, a nearest-neighbor of carbon, is possibly the second element that can possess free-standing flat monolayer structures, evidenced by recent successful synthesis of single-walled and multiwalled boron nanotubes (MWBNTs). From an extensive structural search using the first-principles particle-swarm optimization (PSO) global algorithm, two boron monolayers (α 1- and β 1-sheet) are predicted to be the most stable α- and β-types of boron sheets, respectively. Both boron sheets possess greater cohesive energies than the state-of-the-art two-dimensional boron structures (by more than 60 meV/atom based on density functional theory calculation using PBE0 hybrid functional), that is, the α-sheet previously predicted by Tang and Ismail-Beigi and the g 1/8- and g 2/15-sheets (both belonging to the β-type) recently reported by Yakobson and co-workers. Moreover, the PBE0 calculation predicts that the α-sheet is a semiconductor, while the α 1-, β 1-, g 1/8-, and g 2/15-sheets are all metals. When two α 1 monolayers are stacked on top each other, the bilayer α 1-sheet remains flat with an optimal interlayer distance of ∼3.62 Å, which is close to the measured interlayer distance (∼3.2 Å) in MWBNTs.

KW - boron monolayer sheet

KW - double-walled boron nanotube

KW - hybrid density functional

KW - interlayer distance

UR - http://www.scopus.com/inward/record.url?scp=84865603261&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84865603261&partnerID=8YFLogxK

U2 - 10.1021/nn302696v

DO - 10.1021/nn302696v

M3 - Article

C2 - 22816319

AN - SCOPUS:84865603261

VL - 6

SP - 7443

EP - 7453

JO - ACS Nano

JF - ACS Nano

SN - 1936-0851

IS - 8

ER -