Abstract
The adsorption of trimesic acid (TMA) on graphene surface has been studied with density functional theory (DFT). 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 tunnelling microscopy (STM) simulations on those simple systems. The results for isolated adsorption were then compared to the behaviour of 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.
Published Version
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