(Third Place Poster Award) Computational Assessment of the Optoelectronic Structure and Biomolecular Complexation of Graphene Quantum Dots

With novel materials getting smaller and their size falling to the nanometer scale, it becomes harder to fully characterize them by only using the experimental apparatus at hand. Therefore, taking advantage of computational methods proves to be trustworthy in filling those gaps and in aiding our experimental data to get a better understanding of the nanomaterials’ structural and electronic properties. Graphene quantum dots (GQDs) have recently become one of the flagships of carbon nanotechnology due to their remarkable physical properties and, when functionalized, an ability to become water soluble, biocompatible and capable of fluorescence in the visible and near-infrared. This makes them perspective carriers for therapeutic delivery and image-tracking. In order to assess the advantages of their utilization for a variety of bioapplications, we have investigated optical properties of doped GQDs and their interactions with biomolecules using a variety of molecular simulation approaches. True atomic ground state of the N-GQD is achieved via performing first-principle calculations based on density functional theory (DFT). DFT calculations also unrevealed the contributions of each functional group within the structure to HOMO–LUMO band edges. The adsorption of biomolecules and genes on the GQD surface has been further investigated with regards of the GQD structure, complementing experimental results that verify gene and drug complexation. Figure 1