Fluorine adsorption on single and bilayer graphene: Role of sublattice and layer decoupling

Hernán Santos, Luc Henrard

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The fluorination of mono- and bilayer graphene has been studied by means of ab initio DFT calculations. The stability of CFx systems is found to depend on both the F coverage and the position of the F atoms regarding the C sublattices. When F atoms are chemisorbed onto C atoms belonging to the same sublattice, low coverage is preferred. Otherwise, large F coverage is more stable (up to C4F for oneside fluorination). The di fference of charge distribution between the two carbon sublattices explains this finding that is confirmed by the analysis of the di ffusion barriers. The binding energy of F on bilayer systems is found to be slightly smaller than that on monolayer systems, and electronic decoupling is observed when only one of the layers is exposed to fluorine. (Graph Presented).

langue originaleAnglais
Pages (de - à)27074-27080
Nombre de pages7
journalJournal of Physical Chemistry C
Volume118
Numéro de publication46
Les DOIs
étatPublié - 2014

Empreinte digitale

Graphite
Fluorine
decoupling
Graphene
sublattices
fluorine
Fluorination
graphene
fluorination
Adsorption
Atoms
adsorption
Monolayers
atoms
Charge distribution
Binding energy
Discrete Fourier transforms
charge distribution
Carbon
binding energy

Citer ceci

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abstract = "The fluorination of mono- and bilayer graphene has been studied by means of ab initio DFT calculations. The stability of CFx systems is found to depend on both the F coverage and the position of the F atoms regarding the C sublattices. When F atoms are chemisorbed onto C atoms belonging to the same sublattice, low coverage is preferred. Otherwise, large F coverage is more stable (up to C4F for oneside fluorination). The di fference of charge distribution between the two carbon sublattices explains this finding that is confirmed by the analysis of the di ffusion barriers. The binding energy of F on bilayer systems is found to be slightly smaller than that on monolayer systems, and electronic decoupling is observed when only one of the layers is exposed to fluorine. (Graph Presented).",
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Fluorine adsorption on single and bilayer graphene : Role of sublattice and layer decoupling. / Santos, Hernán; Henrard, Luc.

Dans: Journal of Physical Chemistry C, Vol 118, Numéro 46, 2014, p. 27074-27080.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Fluorine adsorption on single and bilayer graphene

T2 - Role of sublattice and layer decoupling

AU - Santos, Hernán

AU - Henrard, Luc

PY - 2014

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AB - The fluorination of mono- and bilayer graphene has been studied by means of ab initio DFT calculations. The stability of CFx systems is found to depend on both the F coverage and the position of the F atoms regarding the C sublattices. When F atoms are chemisorbed onto C atoms belonging to the same sublattice, low coverage is preferred. Otherwise, large F coverage is more stable (up to C4F for oneside fluorination). The di fference of charge distribution between the two carbon sublattices explains this finding that is confirmed by the analysis of the di ffusion barriers. The binding energy of F on bilayer systems is found to be slightly smaller than that on monolayer systems, and electronic decoupling is observed when only one of the layers is exposed to fluorine. (Graph Presented).

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