Fluorine absorption on single and bilayer graphene: Role of sublattice and layer decoupling
| Autor: | Santos, Hernán, Henrard, Luc |
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| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | J. Phys. Chem. C 118, 27074 (2014) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1021/jp507178f |
| Popis: | The fluorination of mono- and bi-layer graphene have been studied by means of ab-initio DFT calculations. The stability of CF$_x$ systems are found to depend on both the F coverage and on the position of the F atoms regarding the C sublattices. When F atoms is chemisorbed to C atoms belonging to the same sublattice, low coverage is preferred. Otherwise, large F coverable is more stable (up to C$_4$F). The difference of charge distribution between the two carbon sublattices explains this finding that is confirmed by the analysis of the diffusion barriers. Binding energy of F on bi-layer systems is also computed slightly smaller than on monolayer and electronic decoupling is observed when only one of the layer is exposed to fluorine. Comment: 13 pages, 6 figures, supporting info (2 pages) |
| Databáze: | arXiv |
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