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First-principles studies of water adsorption on graphene: The role of the substrate
Open accessAbstract
We investigate the electronic properties of graphene upon water adsorption and study the influence of the SiO2 substrate in this context using density functional calculations. Perfect suspended graphene is rather insensitive to H2O adsorbates, as doping requires highly oriented H2O clusters. For graphene on a defective SiO2 substrate, we find a strongly different behavior: H2O adsorbates can shift the substrate’s impurity bands and change their hybridization with the graphene bands. In this way, H2O can lead to doping of graphene for much lower adsorbate concentrations than for free hanged graphene. The effect depends strongly on the microscopic substrate properties.
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Two-dimensional atomic crystals
Novoselov, K. S., Jiang, D., Schedin, F., Booth, T. J., Khotkevich, V. V., Morozov, S. V., & Geim, A. K. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0502848102 · Cited by 11,788
Cited by
Pando‐Naude, V., Matthews, T. E., Højlund, A., Jakobsen, S., Østergaard, K., Johnsen, E., Garza‐Villarreal, E. A., Witek, M. A. G., Penhune, V., & Vuust, P. (2024) · European Journal of Neuroscience · doi:10.1111/ejn.16128 · Cited by 29
Metadata
- Authors
- Wehling, T. O., Lichtenstein, A. I., & Katsnelson, M. I.
- Venue
- Applied Physics Letters
- Publisher
- AIP Publishing
- Published
- 2008-11-17
- Volume
- 93
- Issue
- 20
- ISSN
- 0003-6951 (ISSN-L)
- 1077-3118
- OpenAlex
- W2052553868
- Cited by
- 323
- References
- 1
- FWCI
- 8.25
- Type
- journal article
- Language
- en
- Open access
- green
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- Wehling, T. O., Lichtenstein, A. I., & Katsnelson, M. I. (2008). First-principles studies of water adsorption on graphene: The role of the substrate. Applied Physics Letters. https://doi.org/10.1063/1.3033202
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