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TitleThermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons
Author(s)Rodrigues, J. N. B.
Gonçalves, Paulo André Dias
Santos, Jaime E.
Castro Neto, A. H.
KeywordsGraphene nanoribbons
Stone-Wales defects
Thermodynamics of one-dimensional models
Issue date2013
PublisherAmerican Physical Society
JournalPhysical Review B: Condensed Matter and Materials Physics
Abstract(s)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.
DescriptionVersão 'draft'
Publisher version
AccessOpen access
Appears in Collections:CDF - CEP - Artigos/Papers (with refereeing)

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