1.
Paupitz, R; Autreto, Pedro AS; Legoas, SB; Srinivasan, S Goverapet; van Duin, Adri CT; Galvao, DS
Graphene to fluorographene and fluorographane: a theoretical study Journal Article
In: Nanotechnology, vol. 24, no. 3, pp. 035706, 2013.
@article{paupitz2013graphene,
title = {Graphene to fluorographene and fluorographane: a theoretical study},
author = {Paupitz, R and Autreto, Pedro AS and Legoas, SB and Srinivasan, S Goverapet and van Duin, Adri CT and Galvao, DS},
url = {http://iopscience.iop.org/0957-4484/24/3/035706},
year = {2013},
date = {2013-01-01},
journal = {Nanotechnology},
volume = {24},
number = {3},
pages = {035706},
publisher = {IOP Publishing},
abstract = {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.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
2.
Santos, Ricardo PB; Autreto, Pedro AS; Legoas, Sergio B; Galvao, Douglas S
Cambridge University Press, vol. 1344, 2011.
@proceedings{santos2011dynamics,
title = {The Dynamics of Formation of Graphane-like Fluorinated Graphene Membranes (Fluorographene): A Reactive Molecular Dynamics Study},
author = {Santos, Ricardo PB and Autreto, Pedro AS and Legoas, Sergio B and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayFulltext?type=1&fid=8237871&jid=OPL&volumeId=1284&issueId=-1&aid=8237869},
year = {2011},
date = {2011-01-01},
journal = {MRS Proceedings},
volume = {1344},
pages = {mrss11--1344},
publisher = {Cambridge University Press},
abstract = {Recently, Elias et al. (Science 323, 610 (2009).) reported the experimental realization of
the formation of graphane from hydrogenation of graphene membranes under cold plasma
exposure. In graphane, the carbon-carbon bonds are in sp3
configuration, as opposed to the sp2
hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with
relation to the plane defined by the carbon atoms). In this work we have investigated, using
reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and
down alternating pattern) in graphane-like structures. Our results show that a significant
percentage of uncorrelated H frustrated domains are formed in the early stages of the
hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations.
This might explain the significant broad distribution of values of lattice parameter
experimentally observed. For comparison purposes we have also analyzed fluorinated graphanelike
structures. Our results show that similarly to H, F atoms also create significant uncorrelated
frustrated domains on graphene membranes. },
keywords = {},
pubstate = {published},
tppubtype = {proceedings}
}
Recently, Elias et al. (Science 323, 610 (2009).) reported the experimental realization of
the formation of graphane from hydrogenation of graphene membranes under cold plasma
exposure. In graphane, the carbon-carbon bonds are in sp3
configuration, as opposed to the sp2
hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with
relation to the plane defined by the carbon atoms). In this work we have investigated, using
reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and
down alternating pattern) in graphane-like structures. Our results show that a significant
percentage of uncorrelated H frustrated domains are formed in the early stages of the
hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations.
This might explain the significant broad distribution of values of lattice parameter
experimentally observed. For comparison purposes we have also analyzed fluorinated graphanelike
structures. Our results show that similarly to H, F atoms also create significant uncorrelated
frustrated domains on graphene membranes.
the formation of graphane from hydrogenation of graphene membranes under cold plasma
exposure. In graphane, the carbon-carbon bonds are in sp3
configuration, as opposed to the sp2
hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with
relation to the plane defined by the carbon atoms). In this work we have investigated, using
reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and
down alternating pattern) in graphane-like structures. Our results show that a significant
percentage of uncorrelated H frustrated domains are formed in the early stages of the
hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations.
This might explain the significant broad distribution of values of lattice parameter
experimentally observed. For comparison purposes we have also analyzed fluorinated graphanelike
structures. Our results show that similarly to H, F atoms also create significant uncorrelated
frustrated domains on graphene membranes.
2013
2.
Paupitz, R; Autreto, Pedro AS; Legoas, SB; Srinivasan, S Goverapet; van Duin, Adri CT; Galvao, DS
Graphene to fluorographene and fluorographane: a theoretical study Journal Article
In: Nanotechnology, vol. 24, no. 3, pp. 035706, 2013.
Abstract | Links | BibTeX | Tags: Fluorographene, Graphane, Graphene
@article{paupitz2013graphene,
title = {Graphene to fluorographene and fluorographane: a theoretical study},
author = {Paupitz, R and Autreto, Pedro AS and Legoas, SB and Srinivasan, S Goverapet and van Duin, Adri CT and Galvao, DS},
url = {http://iopscience.iop.org/0957-4484/24/3/035706},
year = {2013},
date = {2013-01-01},
journal = {Nanotechnology},
volume = {24},
number = {3},
pages = {035706},
publisher = {IOP Publishing},
abstract = {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.},
keywords = {Fluorographene, Graphane, Graphene},
pubstate = {published},
tppubtype = {article}
}
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.
2011
1.
Santos, Ricardo PB; Autreto, Pedro AS; Legoas, Sergio B; Galvao, Douglas S
Cambridge University Press, vol. 1344, 2011.
Abstract | Links | BibTeX | Tags: Fluorographene, Functionalization, Graphane, Graphene
@proceedings{santos2011dynamics,
title = {The Dynamics of Formation of Graphane-like Fluorinated Graphene Membranes (Fluorographene): A Reactive Molecular Dynamics Study},
author = {Santos, Ricardo PB and Autreto, Pedro AS and Legoas, Sergio B and Galvao, Douglas S},
url = {http://journals.cambridge.org/action/displayFulltext?type=1&fid=8237871&jid=OPL&volumeId=1284&issueId=-1&aid=8237869},
year = {2011},
date = {2011-01-01},
journal = {MRS Proceedings},
volume = {1344},
pages = {mrss11--1344},
publisher = {Cambridge University Press},
abstract = {Recently, Elias et al. (Science 323, 610 (2009).) reported the experimental realization of
the formation of graphane from hydrogenation of graphene membranes under cold plasma
exposure. In graphane, the carbon-carbon bonds are in sp3
configuration, as opposed to the sp2
hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with
relation to the plane defined by the carbon atoms). In this work we have investigated, using
reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and
down alternating pattern) in graphane-like structures. Our results show that a significant
percentage of uncorrelated H frustrated domains are formed in the early stages of the
hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations.
This might explain the significant broad distribution of values of lattice parameter
experimentally observed. For comparison purposes we have also analyzed fluorinated graphanelike
structures. Our results show that similarly to H, F atoms also create significant uncorrelated
frustrated domains on graphene membranes. },
keywords = {Fluorographene, Functionalization, Graphane, Graphene},
pubstate = {published},
tppubtype = {proceedings}
}
Recently, Elias et al. (Science 323, 610 (2009).) reported the experimental realization of
the formation of graphane from hydrogenation of graphene membranes under cold plasma
exposure. In graphane, the carbon-carbon bonds are in sp3
configuration, as opposed to the sp2
hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with
relation to the plane defined by the carbon atoms). In this work we have investigated, using
reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and
down alternating pattern) in graphane-like structures. Our results show that a significant
percentage of uncorrelated H frustrated domains are formed in the early stages of the
hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations.
This might explain the significant broad distribution of values of lattice parameter
experimentally observed. For comparison purposes we have also analyzed fluorinated graphanelike
structures. Our results show that similarly to H, F atoms also create significant uncorrelated
frustrated domains on graphene membranes.
the formation of graphane from hydrogenation of graphene membranes under cold plasma
exposure. In graphane, the carbon-carbon bonds are in sp3
configuration, as opposed to the sp2
hybridization of graphene, and the C–H bonds exhibit an alternating pattern (up and down with
relation to the plane defined by the carbon atoms). In this work we have investigated, using
reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms up and
down alternating pattern) in graphane-like structures. Our results show that a significant
percentage of uncorrelated H frustrated domains are formed in the early stages of the
hydrogenation process, leading to membrane shrinkage and extensive membrane corrugations.
This might explain the significant broad distribution of values of lattice parameter
experimentally observed. For comparison purposes we have also analyzed fluorinated graphanelike
structures. Our results show that similarly to H, F atoms also create significant uncorrelated
frustrated domains on graphene membranes.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
