title: Enhancement of the Stability of Fluorine Atoms on Defective Graphene and at Graphene/Fluorographene Interface.
abstract: Fluorinated graphene is one of the most important derivatives of graphene and has been found to have great potential in optoelectronic and photonic nanodevices. However, the stability of F atoms on fluorinated graphene under different conditions, which is essential to maintain the desired properties of fluorinated graphene, is still unclear. In this work, we investigate the diffusion of F atoms on pristine graphene, graphene with defects, and at graphene/fluorographene interfaces by using density functional theory calculations. We find that an isolated F atom diffuses easily on graphene, but those F atoms can be localized by inducing vacancies or absorbates in graphene and by creating graphene/fluorographene interfaces, which would strengthen the binding energy of F atoms on graphene and increase the diffusion energy barrier of F atoms remarkably.
authors: Centre for Clean Energy Technology, School of Mathematical and Physical Sciences, University of Technology Sydney , P.O. Box 123, Broadway, Sydney, New South Wales 2007, Australia.
authors: Zhimin
authors: Z
authors: Ao
authors: College of Mechanics and Materials, Hohai University , Nanjing 210098, China.
authors: Quanguo
authors: Q
authors: Jiang
authors: Nano Structural Materials Center, Nanjing University of Science and Technology , Nanjing 210094, Jiangsu P.R. China.
authors: Shuang
authors: S
authors: Li
authors: Centre for Clean Energy Technology, School of Mathematical and Physical Sciences, University of Technology Sydney , P.O. Box 123, Broadway, Sydney, New South Wales 2007, Australia.
authors: Hao
authors: H
authors: Liu
authors: Department of Physics, University of Antwerp , Groenenborgerlaan 171, B-2020 Antwerpen, Belgium.
authors: Francois M
authors: FM
authors: Peeters
authors: School of Materials Science and Engineering, The University of New South Wales , Sydney, New South Wales 2052, Australia.
authors: Sean
authors: S
authors: Li
authors: Centre for Clean Energy Technology, School of Mathematical and Physical Sciences, University of Technology Sydney , P.O. Box 123, Broadway, Sydney, New South Wales 2007, Australia.
authors: Guoxiu
authors: G
authors: Wang
keywords: density functional theory; diffusion; fluorination; graphene; thermal stability