Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 23, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4770002
Keywords
chirality; deformation; density functional theory; graphene; Landau levels; molecular dynamics method; nanoribbons; solid-state phase transformations; tight-binding calculations; torsion
Funding
- NSF CAREER [CMMI-0747684]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [0747684] Funding Source: National Science Foundation
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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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4770002]
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