Graphene Quantum Dot as a Probe for DNA Nucleobase Detection: A First Principle Study

Abstract: In this study, structural stability, electronic, optical and vibrational properties of DNA nucleobase adsorbed Graphene Quantum Dot (GQD) has been investigated using density functional theory. Based on state-of-art electronic structure calculations, we predict order of GQD sensitivity for DNA nucleobase as Thymine > Cytosine > Guanine > Adenine. An interaction of GQD with DNA nucleobase leads to modulation in electronic energy gap. Our calculated UV/vis and IR vibrational spectra show unique spectral band that can be used fingerprints in next generation DNA sequencing diagnostics.