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Edge Stabilities of Hexagonal Boron Nitride Nanoribbons: A First-Principles Study

Mukherjee, Rajdip and Bhowmick, Somnath (2011) Edge Stabilities of Hexagonal Boron Nitride Nanoribbons: A First-Principles Study. In: Journal of Chemical Theory and Computation, 7 (3). pp. 720-724.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ct1006345


We investigate the comparative stability of sp(2) bonded planar hexagonal boron nitride (h-BN) nanoribbon (BNNR) edges, using first principles calculations. We find that the pristine armchair edges have the highest degree of stability. Pristine zigzag edges are metastable, favoring planar reconstructions in the form of 5-7 rings] that minimizes the energy. Our investigation further reveals that the pristine zigzag edges can be stabilized against 5-7 reconstructions by passivating the dangling bonds at the edges by other elements, such as hydrogen (H) atoms. Electronic and magnetic properties of nanoribbons depend on the edge shapes and are strongly affected by edge reconstructions.

Item Type: Journal Article
Publication: Journal of Chemical Theory and Computation
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 25 Mar 2011 06:03
Last Modified: 25 Mar 2011 06:03
URI: http://eprints.iisc.ac.in/id/eprint/36197

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