Polarity-induced surface recognition and self-assembly of noncanonical DNA nucleobases on h-BN monolayer

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Department of Physics


A systematic understanding of the self-assembly of DNA nucleobases is essential for biomolecular recognition on surfaces of novel 2D materials. Using atomistic molecular dynamics (MD) simulations, we investigate the self-assembly of guanine and cytosine nucleobases on the hexagonal boron nitride (h-BN) monolayer. We find that the self-assembly is driven by the inherent polarity of the bases determining the nature of molecular ordering and growth patterns: guanine into 2D aggregates and cytosine into 1D linear arrays and interconnected molecular chains. The base–base H-bond interactions guide the self-assembly, and the base-surface interactions facilitate surface recognition and monolayer adsorption. Simulations at elevated temperatures find reconstruction at the surface with cytosine forming distinct 1D chains and guanine forming an extended network. We propose that the distinctive patterns in assembly, unique to the DNA nucleobases, would serve as fingerprints for biomolecular recognition at the solid/liquid interface. The ability to control the assembly into well-defined (ordered) patterns would constitute the first step toward integrating self-organized hierarchical nanostructures in DNA based devices at the nanoscale.

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Copyright © 2018 American Chemical Society. Publisher’s version of record: https://doi.org/10.1021/acs.jpcc.7b11993

Publication Title

The Journal of Physical Chemistry C