The self-assembly of noncanonical guanine and cytosine base pairs on hexagonal boron nitride (h-BN) is investigated using molecular dynamics method. The calculated results find the spontaneous assembly of the bases in both gas and aqueous phases, though the inherent polarity of the bases determines the nature of molecular assembly: guanine into 2D aggregated network and cytosine into 1D linear arrays and molecular chains. The base-base interactions via the intermolecular H-bonding are crucial in driving the self-assembly while the base-substrate interactions facilitate surface recognition and monolayer adsorption on h-BN. Some of the underlying aspects of the study is realizing how the self-assembly of the bases on h-BN compares to those on other 2D materials including graphene, and MoS2. We believe that the distinctive patterns in assembly would serve as fingerprints for biomolecular recognition at the solid/liquid interface. The ability to regulate the assembly into well-defined patterns would constitute the first step towards integrating self-organized hierarchical nanostructures in DNA based biosensors and nanoelectronic devices.

Self-assembly of noncanonical DNA base pairs on h-BN monolayer

255th National Meeting (2018)

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