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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Graphene to fluorographene and fluorographane: a theoretical study

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Paupitz, R. [1] ; Autreto, P. A. S. [2] ; Legoas, S. B. [3] ; Srinivasan, S. Goverapet [4] ; van Duin, A. C. T. [4] ; Galvao, D. S. [2]
Total Authors: 6
[1] Univ Estadual Paulista, IGCE, Dept Fis, BR-13506900 Rio Claro, SP - Brazil
[2] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Campinas, SP - Brazil
[3] Univ Fed Roraima, CCT, Dept Fis, BR-69304000 Boa Vista, RR - Brazil
[4] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16801 - USA
Total Affiliations: 4
Document type: Journal article
Source: Nanotechnology; v. 24, n. 3 JAN 25 2013.
Web of Science Citations: 36

We report here a fully reactive molecular dynamics study on the structural and dynamical aspects of the fluorination of graphene membranes (fluorographene). Our results show that fluorination tends to produce defective areas on the graphene membranes with significant distortions of carbon-carbon bonds. Depending on the amount of incorporated fluorine atoms, large membrane holes were observed due to carbon atom losses. These results may explain the broad distribution of the structural lattice parameter values experimentally observed. We have also investigated the effects of mixing hydrogen and fluorine atoms on the graphene functionalization. Our results show that, when in small amounts, the presence of hydrogen atoms produces a significant decrease in the rate of fluorine incorporation onto the membrane. On the other hand, when fluorine is the minority element, it produces a significant catalytic effect on the rate of hydrogen incorporation. We have also observed the spontaneous formation of new hybrid structures with different stable configurations (chair-like, zigzag-like and boat-like) which we named fluorographane. S Online supplementary data available from (AU)

FAPESP's process: 11/17253-3 - Dynamics of formation, electronic and structural properties of graphene and similar compounds
Grantee:Ricardo Paupitz Barbosa dos Santos
Support type: Regular Research Grants