1209.5346 (J. N. B. Rodrigues et al.)

Thermodynamics of a Potts-like model for a reconstructed zigzag edge in
graphene nanoribbons    [PDF]

J. N. B. Rodrigues, P. A. D. Gonçalves, Jaime E. Santos, A. H. Castro Neto

We construct a 3-color Potts-like model for the graphene zigzag edge reconstructed with Stone-Wales defects, in order to study its thermal equilibrium properties. We consider the cases in which the edge's dangling carbon bonds are both non-passivated or fully passivated with hydrogen. We show that in both cases there is always a finite concentration of defects at any finite temperature and moreover, that such concentration is exponentially dependent on the effective parameters that describe the model, which were estimated using DFT results both from the literature, as well as our own. Such equilibrium mechanisms place a lower bound on the concentration of defects in zigzag edges, since the formation of such defects is due to non-equilibrium kinetic mechanisms.

View original: http://arxiv.org/abs/1209.5346