Chiral graphene nanoribbons: Objective molecular dynamics simulations and phase-transition modeling

E Akatyeva; T Dumitrică

doi:10.1063/1.4770002

Chiral graphene nanoribbons: Objective molecular dynamics simulations and phase-transition modeling

J Chem Phys. 2012 Dec 21;137(23):234702. doi: 10.1063/1.4770002.

Authors

E Akatyeva¹, T Dumitrică

Affiliation

¹ Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA.

PMID: 23267493
DOI: 10.1063/1.4770002

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.