Modeling of graphite oxide.
By D. Boukhvalov, M. Katsnelson. Journal of the American Chemical Society, 2008
748 citations recorded by the source corpus.
Based on density functional calculations, optimized structures of graphite oxide are found for various coverages by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes well-known experimental results. In particular, it explains why it is so difficult to reduce the graphite oxide up to pure graphene. Evolution of the electronic structure of graphite oxide with the coverage change is investigated.
Subfields: Materials Chemistry, Mechanical Engineering
View Paper: https://www.semanticscholar.org/paper/5508204250271a8a044896206bbb2dde5ee5322a
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In Materials Chemistry
In Mechanical Engineering
- W. Blau
- Hui‐Ming Cheng
- Filippo Giubileo
- L. Dai
- Rodney S. Ruoff
- In‐Yup Jeon
- A. Di Bartolomeo
- Jong‐Beom Baek
Citations in the corpus
- Edge-carboxylated graphene nanosheets via ball milling (2012, background): “The reduced GO (rGO) still contains considerable oxygenated groups and structural defects, and thus additional high-temperature thermal annealing step is required (20).”
- Graphene oxide covalently functionalized with zinc phthalocyanine for broadband optical limiting (2011, background): “12 graphene, there is a finite bandgap in GO, which depends on the functionalization by oxygen and hydroxyl groups.[26] Thus, we cannot rule out the possibility of nonlinear absorptions such as, multi-photon-absorption and/or excited state absorption of the GO at 1064 nm, but the contribution of the”
- The reduction of graphene oxide (2012, background): “[126] also predicted that GO becomes conducting at 25% coverage by functional groups.”
- Graphene oxide-based efficient and scalable solar desalination under one sun with a confined 2D water path (2016, background): “The 1s peak of carbon (C1s) of GO film mainly consist of four types of carbon bonds (36, 37): C−C in aromatic rings at ∼284.”
- The role of contact resistance in graphene field-effect devices (2017, methodology): “The controlling of the coverage, and/or arrangement and/or relative ratio of the epoxy and hydroxyl groups is also a suitable method to tune the GO bandgap [84-87].”