Abstract
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) |
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Article number | 234702 |
Journal | Journal of Chemical Physics |
Volume | 137 |
Issue number | 23 |
DOIs | |
State | Published - Dec 21 2012 |
Bibliographical note
Funding 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.