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Title: Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
Authors: Rodrigues, J.N.B.
Gonçalves, P.A.D.
Santos, J.E.
Castro Neto, A.H. 
Issue Date: 22-Apr-2013
Citation: Rodrigues, J.N.B., Gonçalves, P.A.D., Santos, J.E., Castro Neto, A.H. (2013-04-22). Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons. Physical Review B - Condensed Matter and Materials Physics 87 (13) : -. ScholarBank@NUS Repository.
Abstract: We construct a three-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales carbon rings in order to study its thermal equilibrium properties. We consider two cases which have different ground states: the edge with nonpassivated dangling carbon bonds and the edge fully passivated with hydrogen. We study the concentration of defects perturbing the ground-state configuration as a function of the temperature. The defect concentration is found to be exponentially dependent on the effective parameters that describe the model at all temperatures. Moreover, we analytically compute the domain-size distribution of the defective domains and conclude that it does not have fat tails. In an appendix, we show how the exchange parameters of the model can be estimated using density functional theory results. Such equilibrium mechanisms place a lower bound on the concentration of defects in zigzag edges since the formation of such defects is due to nonequilibrium kinetic mechanisms. © 2013 American Physical Society.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 10980121
DOI: 10.1103/PhysRevB.87.134204
Appears in Collections:Staff Publications

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