Document Detail

Polymorphism of the two-dimensional boron.
MedLine Citation:
PMID:  22494396     Owner:  NLM     Status:  Publisher    
Structural stability and diversity of the elemental boron layers are evaluated by treating them as pseudo-alloy B<sub>1-x</sub>[]<sub>x</sub>, where [] is a vacancy in the close-packed triangular B lattice. This approach allows for an elegant use of 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 on x, uncovering variety of stable B-layer phases (all metallic) and suggesting the polymorphism, in stark contrast with graphene or hexagonal BN.
Evgeni Penev; Somnath Bhowmick; Arta Sadrzadeh; Boris I Yakobson
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-4-11
Journal Detail:
Title:  Nano letters     Volume:  -     ISSN:  1530-6992     ISO Abbreviation:  -     Publication Date:  2012 Apr 
Date Detail:
Created Date:  2012-4-12     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101088070     Medline TA:  Nano Lett     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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