First-Principles Studies of Nucleobase Adsorption on Two-Dimensional Materials

First-principles computational studies have transformed our understanding of how the fundamental building blocks of genetic material—nucleobases—interact at the atomic level with atomically thin materials. By applying quantum-mechanical approaches, researchers characterise adsorption energies, charge transfer processes and configurational preferences of adenine, guanine, cytosine, thymine and uracil on substrates such as graphene, silicene, germanene, transition-metal dichalcogenides, MXenes and Janus monolayers. These investigations distinguish weak physisorption regimes, governed by van der Waals interactions, from stronger chemisorption events that alter electronic band structures. Fine tuning of surface chemistry—through doping, heterostructure design or facet engineering—enables selective binding and orientational control of individual nucleobases. The resulting insights hold wide significance for the development of next-generation biosensors, rapid DNA/RNA sequencing platforms and nanobiotechnological devices capable of single-molecule detection, as well as for advancing fundamental knowledge of biorecognition at two-dimensional interfaces.

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First-Principles Studies of Nucleobase Adsorption on Two-Dimensional Materials publication trend

The graph below shows the total number of articles in first-principles studies of nucleobase adsorption on two-dimensional materials across all publications each year (not limited to Nature Index journals).

Technical terms

Two-dimensional materials: Atomically thin crystals with high surface-to-volume ratios and distinctive electronic properties.

First-principles: Computational methods based on fundamental physical laws without empirical parameters.

Density functional theory (DFT): A quantum mechanical framework for calculating the electronic structure of materials.

Physisorption: Weak adsorption driven by van der Waals forces with minimal charge redistribution.

Chemisorption: Strong adsorption involving formation of chemical bonds and significant electronic perturbation.

Van der Waals interactions: Weak attractive forces arising from transient dipole moments between atoms or molecules.

Nucleobase: Organic molecule (adenine, guanine, cytosine, thymine, uracil) that forms the basic unit of DNA and RNA.

References

1. Quantum Simulation of the Silicene and Germanene for Sensing and Sequencing of DNA/RNA Nucleobases. Biosensors (2021).
2. A Peculiar Binding Characterization of DNA (RNA) Nucleobases at MoOS-Based Janus Biosensor: Dissimilar Facets Role on Selectivity and Sensitivity. Biosensors (2022).
3. Adsorption of DNA nucleobases on single-layer Ti3C2 MXene and graphene: vdW-corrected DFT and NEGF studies. AIP Advances (2023).