Please use this identifier to cite or link to this item:
|Title:||Thermodynamics of a Potts-like model for a reconstructed zigzag edge in graphene nanoribbons|
Castro Neto, A.H.
|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. https://doi.org/10.1103/PhysRevB.87.134204|
|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|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jan 21, 2019
WEB OF SCIENCETM
checked on Jan 2, 2019
checked on Nov 16, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.