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Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphen...
Rodrigues, J. N. B.; Gonçalves, P. A. D.; Santos, Jaime E.; Castro Neto, A. H.Versão 'draft' ; 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 config...
Zigzag graphene nanoribbon edge reconstruction with stone-wales defects
Rodrigues, João N. B.; Gonçalves, P. A. D.; Rodrigues, N. F. G.; Ribeiro, R. M.; Santos, J. M. B. Lopes dos; Peres, N. M. R.In this paper, we study zigzag graphene nanoribbons with edges reconstructed with Stone-Wales defects, by means of an empirical (first-neighbor) tight-binding method, with parameters determined by ab initio calculations of very narrow ribbons. We explore the characteristics of the electronic band structure with a focus on the nature of edge states. Edge reconstruction allows the appearance of a new type of edge ...
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