Two-dimensional boron monolayer sheets

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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  • Xiaojun Wu
  • Jun Dai
  • Yu Zhao
  • Zhiwen Zhuo
  • Jinlong Yang


Original languageEnglish
Pages (from-to)7443-7453
Journal / PublicationACS Nano
Issue number8
Publication statusPublished - 28 Aug 2012
Externally publishedYes


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. © 2012 American Chemical Society.

Research Area(s)

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

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Citation Format(s)

Two-dimensional boron monolayer sheets. / Wu, Xiaojun; Dai, Jun; Zhao, Yu et al.

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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review