Interaction of Nucleobases with Wrinkled Graphene Surface: Dispersion Corrected DFT and AFM Studies

Graphene-nucleobase interaction is gaining importance due to its possible therapeutic applications. The dispersion interaction plays a major role in stacked aromatic compounds, such as graphene with amino acids or nucleobases. We have carried out detailed quantum chemical calculations of complexes of nanographene sheets and the nucleobases of DNA and RNA using dispersion corrected density functional theory. Binding energies show a trend as observed earlier by different theoretical and experimental measurements. However, in our present investigation, the optimized structures of the complex as well as isolated graphene show significant curvature, similar features are also observed by our Atomic Force Microscopic studies. Analysis of Natural Bond Orbital charges indicates the possibility of weak hydrogen bond-like interactions involving pyramidal amino groups of the nucleobases and pi-center of the nanographene.