▎ 摘　　要

The adsorption of trimesic acid (TMA) on a graphene surface has been studied with density functional theory. By considering the adsorption of a single TMA molecule on different sites on graphene, we have been able to perform a detailed analysis of the equilibrium geometry, charge transfer, electronic properties in terms of density of states and band structure, and finally scanning tunneling microscopy simulations on those simple systems. The results for isolated adsorption were then compared to the behavior of the TMA unit within two different self-assembled monolayers. Our results indicate that structural deformations of TMA may significantly contribute to the magnitude of p-doping and band gap opening in graphene. The formation of a hydrogen bonding network within the assembly improves the stability of the adlayer, but its adhesion on graphene is significantly reduced. The magnitude of p-doping in graphene per TMA unit remains nearly constant from the isolated to the assembled systems, but the magnitude of the band gap opening appears to be strongly correlated with the breaking of symmetry of pi-states of graphene by the TMA patterning on the surface. Our results suggest that polymorphism in self-assembled adlayers could be used to tune and control the electronic properties of graphene.