Abstract
Nucleobase detection is crucial for the exploration of specific nucleotide sequences. Inspired by the recent realization of two dimensional nanomaterials as DNA detectors as well as sensors, the interactions of pristine and B/N/O/P-doped coronenes with adenine nucleobase have been studied on the basis of Density Functional Theory. Optimal configurations, the corresponding adsorption energies, charge transfer and electrical properties have been calculated for each complex. The adsorption strength and charge transfer in doped coronene have been found larger than that in the pristine coronene. AIM-RDG study suggests that non-covalent interactions existing in the associated interactive region are responsible for the stability of the complexes. The change in electrical conductivity of coronenes after the adsorption indicates its sensitivity towards DNA bases. The predicted energy gap and the prolonged recovery time for adenine-coronene configurations imply that pristine/doped coronene has potential applications in DNA detection.
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