There is a growing need to understand the stability of quasi-one- dimensional one-layer-thick graphene nanoribbons. Objective molecular dynamics based on density-functional tight-binding models are used to investigate the stability against torsional deformations of nanoribbons with bare, F-, and OH-decorated armchair edges. The prevalence of chiral nanoribbons, including homochiral ones, prompted the construction of a simple phenomenological model inspired from the Landau phase transition theory. Our model is based on atomistic data and gives the structural parameters of the nanoribbon as a function of its edge chemistry and axial strain.
|Original language||English (US)|
|Journal||Journal of Chemical Physics|
|State||Published - Dec 21 2012|
Bibliographical noteFunding Information:
This work was supported by the NSF CAREER (Grant No. CMMI-0747684). We thank D.-B. Zhang for his contribution to the preliminary stage of this work. Computations were carried out at the Minnesota Supercomputing Institute.