Chemical Reactivity of Electron-Doped and Hole-Doped Graphene

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Chemical Reactivity of Electron-Doped and Hole-Doped Graphene

Tema

REACCIONES QUIMICAS
GRAFENO
BIBLIOGRAFIA NACIONAL QUIMICA
2013

Abstract

The chemical reactivity of electron-doped and hole-doped graphene was studied by means of first principles calculations, on the basis of dispersion corrected density functional theory. To model hole-doped graphene, the widely known electron acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) was utilized, while the electron donor tetrathiafulvalene (TTF) was selected for the electron-doped case. The results demonstrate that the reactivity of graphene can be modified by the adsorption of electron donating/withdrawing molecules. The reactions considered were the addition of fluorine atoms and hydroxyl radicals. In both cases, it was observed that the adsorption of F4-TCNQ and TTF increased the reactivity of graphene. This outcome was expected for electron-doped graphene because we have recently shown that lithium increases the reactivity of graphene. Yet, for F4-TCNQ, the finding is surprising given that this molecule accepts 0.4 e− from graphene. The gas phase free energies of association are calculated to be negative for F4-TCNQ and TTF, but for the latter is only −2.5 kcal/mol. The results obtained employing infinite models and using the VDW-DF and M06-L functionals are supported by cluster model calculations performed with the M06-2X method. When TTF was adsorbed onto graphene, a charge transfer from TTF to graphene was not observed. However, when TTF and F4-TCNQ are simultaneously adsorbed on opposite sides of the graphene sheet, the amount of charge accepted by F4-TCNQ and donated by TTF is increased. This work clearly suggests that dual doping is a useful tool to expand, even to a greater extent, the possibilities to tune the properties of graphene. Further work must be devoted to synthesize better electron donors and acceptors and thus allow for larger charge transfer.

Fuente

Journal of Physical Chemistry C v. 117, no. 8, 2013. -- p. 3895-3902

Editor

American Chemical Society

Fecha

2013

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Identificador

dx.doi.org/10.1021/jp306544m
Fecha de agregación
July 22, 2013
Colección
Bibliografía Nacional Química
Tipo de Elemento
Document
Etiquetas
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Citación
Denis, Pablo A., “Chemical Reactivity of Electron-Doped and Hole-Doped Graphene,” RIQUIM - Repositorio Institucional de la Facultad de Química - UdelaR, accessed January 21, 2020, http://riquim.fq.edu.uy/items/show/619.
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