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

TL;DR

This study uses density functional theory to investigate how graphene quantum dots interact with DNA nucleobases, revealing their potential for sensitive DNA detection through spectral signatures.

Contribution

It provides the first theoretical analysis of GQD interactions with DNA bases, predicting sensitivity order and identifying spectral fingerprints for DNA sequencing.

Findings

GQD sensitivity order: Thymine > Cytosine > Guanine > Adenine

Interaction modulates electronic energy gap

Unique UV/vis and IR spectral bands identified

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.