Bhowmick, S and Waghmare, UV (2010) Anisotropy of the Stone-Wales defect and warping of graphene nanoribbons: A first-principles analysis. In: Physical Review B: Condensed Matter and Materials Physics, 81 (15).
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Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of sp(2)-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the interaction among the SW defects has interesting consequences when such defects are present near the edges of a graphene nanoribbon: depending on their orientation with respect to edge, they result in compressive or tensile stress, and the former is responsible to depression or warping of the graphene nanoribbon. Such warping results in delocalization of electrons in the defect states.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to The American Physical Society.|
|Department/Centre:||Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)|
|Date Deposited:||15 Jul 2010 06:23|
|Last Modified:||19 Sep 2010 06:10|
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