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Nano Lett. 2012 May 9;12(5):2441-5. doi: 10.1021/nl3004754. Epub 2012 Apr 20.

Polymorphism of two-dimensional boron.

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Department of Mechanical Engineering and Materials Science and Department of Chemistry, Rice University, Houston, Texas 77005, USA.


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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