Ripples and Warping of Graphene: A Theoretical Study
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Abstract
We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many modes in this branch become unstable as a function of compressive strain and rippling occurs in a way similar to a structural phase transition. We use a simple model to develop understanding of this phenomenon.
At the nanoscale, we find that Stone-Wales (SW) defects play an interesting role. Such defects lead to stresses in a graphene nano-ribbon (GNR) that are relieved through its deformation or reconstruction at the edges. Due to a markedly anisotropic interaction among the SW defects, the resulting localized deformation depends sensitively on the orientation of an SW defect with respective to the edge of the GNR.
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Sponsored by
Network for Computational Nanotechnology (NCN)
Center for the Prediction of Reliability, Integrity and Survivability of Microdevices (PRISM)
College of Engineering
The Birck Nanotechnology Center
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