Publication
Title
Diffusion of fluorine on and between graphene layers
Author
Abstract
Using first-principles calculations and reactive force field molecular dynamics simulations, we study the structural properties and dynamics of a fluorine (F) atom, either adsorbed on the surface of single layer graphene (F/GE) or between the layers of AB stacked bilayer graphene (F@ bilayer graphene). It is found that the diffusion of the F atom is very different in those cases, and that the mobility of the F atom increases by about an order of magnitude when inserted between two graphene layers. The obtained diffusion constant for F/GE is twice larger than that experimentally found for gold adatom and theoretically found for C-60 molecule on graphene. Our study provides important physical insights into the dynamics of fluorine atoms between and on graphene layers and explains the mechanism behind the separation of graphite layers due to intercalation of F atoms.
Language
English
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Publication
Lancaster, Pa : 2015
ISSN
1098-0121 [print]
1550-235X [online]
Volume/pages
91:1(2015), 7 p.
Article Reference
014304
ISI
000349125800002
Medium
E-only publicatie
Full text (Publishers DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 08.04.2016
Last edited 02.05.2017
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