“Benzation” of graphene upon addition of monovalent chemical species

Abstract

The chemical bonding analysis using the adaptive natural density partitioning method of the C₄F fluorinated graphene sheet revealed a chemical bonding model explaining its particular stability. We proposed that the stability of the C₄F fluorinated graphene is due to the so-called “benzation” of graphene. On the basis of our chemical bonding model we predicted that other high-symmetry structures of the C₇F₄, C₃F₂, C₁₃F₁₀, etc. stoichiometries, containing planar hexagons, which are separated from each other by 2, 3, 4, etc. C–F fragments could also possess additional stability. We also suggested that other functionalized graphene structures of the C₄X and C₇X₄, C₃X₂, C₁₃X₁₀ stoichiometries, where X is a monovalent atom (H, F, Cl) or a monovalent group (CN, CCH etc.), could also have extra stability. We hope that the developed model, obtained for the functionalization of pristine graphene, will give an impetus for experimentalists to devise methods, which could serve as useful tools for producing this kind of materials with the tailored properties.