Journal
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
Volume 4, Issue 12, Pages 368-370Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssr.201004358
Keywords
hydrogenated BN sheet; BHNH sheet; planar structures; nanostructures; density functional theory
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We report, using first principles density functional calculations, the relative stabilities, structural and electronic properties of various conformers of hydrogenated BN sheet (BHNH). The already known chair and boat BHNH conformers are structuarally similar to those of graphane. We propose third BHNH conformers called 'stirrup' which turns out to be the most stable one, as the verified by frequency analysis. In this conformer, the B-H and N-H bonds of a hexagon alternate in 3-up and 3-down fashion on either side of the sheet. We also explore that any other alternative hydrogenation of turns out to be energetically less stable. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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