• 文献标题:   Chiral graphene nanoribbons: Objective molecular dynamics simulations and phase-transition modeling
  • 文献类型:   Article
  • 作  者:   AKATYEVA E, DUMITRICA T
  • 作者关键词:   chirality, deformation, density functional theory, graphene, landau level, molecular dynamics method, nanoribbon, solidstate phase transformation, tightbinding calculation, torsion
  • 出版物名称:   JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   0021-9606 EI 1089-7690
  • 通讯作者地址:   Univ Minnesota
  • 被引频次:   12
  • DOI:   10.1063/1.4770002
  • 出版年:   2012

▎ 摘  要

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]