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. 2019 Apr 24;59(6):2741–2745. doi: 10.1021/acs.jcim.9b00114

Figure 1.

Figure 1

(a) Lerf-Klinowski model of the structure of graphene oxide.2 Their work established that the major functional groups are carboxylic acids and alcohol groups on the edges and expoxy and alcohol groups on the surface. This basic pattern has been confirmed by many experiments.2 (b) A circumcoronene molecule oxidized using our algorithm. This model relies on the same assumptions as to which functional groups exist, but the groups are added sequentially based on the relative reactivity of unoxidized sites.