Chemically Tunable Properties of Graphene Covered Simultaneously with Hydroxyl and Epoxy Groups
Guilhon I, Bechstedt F, Botti S, Marques M, Teles LK (2017)
Publication Type: Journal article
Publication year: 2017
Journal
Book Volume: 121
Pages Range: 27603-27611
Journal Issue: 49
Abstract
We investigate the chemically tunable properties of understoichiometric graphene oxide as a function of the growth temperature and the amount of hydroxyl and epoxy groups adsorbed on graphene. The structural disorder is modeled within a statistical approach based on a cluster expansion. A set of 308 cluster symmetry classes is investigated with ab initio calculations based on density functional theory. A complete scenario of energetics and phase stability is developed, yielding insight into the structure and electronic properties of graphene oxide. Our results show that the tendency to agglomeration of oxygen-containing groups is independent of their relative proportion and indicate the favorable formation of a unique oxygen-rich phase with both groups. Structural and electronic properties are predicted for the whole range of chemical compositions. The optical properties of oxygen-rich phases are also discussed in detail for different growth conditions.
Involved external institutions
Brazil (BR)
Germany (DE)How to cite
APA:
Guilhon, I., Bechstedt, F., Botti, S., Marques, M., & Teles, L.K. (2017). Chemically Tunable Properties of Graphene Covered Simultaneously with Hydroxyl and Epoxy Groups. Journal of Physical Chemistry C, 121(49), 27603-27611. https://doi.org/10.1021/acs.jpcc.7b09513
MLA:
Guilhon, I., et al. "Chemically Tunable Properties of Graphene Covered Simultaneously with Hydroxyl and Epoxy Groups." Journal of Physical Chemistry C 121.49 (2017): 27603-27611.
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