Self-assembly of DNA nucleobases on 2D materials represents a bottom-up approach in DNA based hierarchical structures for applications at nanoscale. A systematic investigation that includes the aggregation and assembly of free-standing guanine (G) bases, and the influence of graphene on the aggregation and assembly has been performed using density functional theory and molecular dynamics simulations. For free-standing G bases, the stabilization in vacuum is through intermolecular hydrogen bonding. In presence of solvent, stabilization occurs through <i>π-π</i> stacking between the bases, this is due to the screening of the base-base hydrogen bonds by water molecules. Interacting with graphene, G bases self-assemble via van der Waals <i>π-π</i> stacking on the basal surface. At lower density, G bases aggregate into linear chains on graphene in vacuum and are scattered on graphene with no ordered assembly in solvent. For higher density, G bases form ordered 2D chains on graphene in vacuum and are aligned in a random pattern on graphene with the formation of localized clusters in solvent. The aggregation in G supported graphene is realized by H-bonding and base-base interactions. The results at atomistic level are the first steps to gain fundamental insights into the interaction and self-assembly of DNA nucleobases on free standing graphene with the ability for molecular recognition, hierarchical assembly and patterned growth for novel nanoscale applications.

Dynamics of self-assembled guanine nucleobases on graphene

253rd National Meeting (2017)

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