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Polymorphism of two-dimensional boron.

Authors
  • Penev, Evgeni S
  • Bhowmick, Somnath
  • Sadrzadeh, Arta
  • Yakobson, Boris I
Type
Published Article
Journal
Nano Letters
Publisher
American Chemical Society
Publication Date
May 09, 2012
Volume
12
Issue
5
Pages
2441–2445
Identifiers
DOI: 10.1021/nl3004754
PMID: 22494396
Source
Medline
License
Unknown

Abstract

The structural stability and diversity of elemental boron layers are evaluated by treating them as pseudoalloy B(1-x)[hexagon](x), where [hexagon] is a vacancy in the close-packed triangular B lattice. This approach allows for an elegant use of the cluster expansion method in combination with first-principles density-functional theory calculations, leading to a thorough exploration of the configurational space. A finite range of compositions x is found where the ground-state energy is essentially independent of x, uncovering a variety of stable B-layer phases (all metallic) and suggesting polymorphism, in stark contrast to graphene or hexagonal BN.

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