Hydrogen- and Fluorine-Functionalized Germagraphene Quantum Dots: DFT Studies and Implications for Anticancer Drug Delivery

Experimental viability of implanting germanium into single-layer graphene ( ACS Nano, 12, 2018, 4641) has undoubtedly broadened the conventional routes to tackle the fascinating underlying physics of the monolayer with various functional sectors. Based on these developments, a significant amount of research has been devoted to the creation of cutting-edge drug administration techniques. In this work, we have investigated hydrogen (H)- and fluorine (F)-terminated germagraphene quantum dots (QDs) with dimensions ranging from 1.11 to 1.64 nm as potential platforms for anticancer drug delivery, using first-principle-based density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. The edge terminations of germagraphene QDs with H and F atoms exhibit distinctly different relaxation behaviors. We systematically examine the adsorption of two representative anticancer drugs such as 5-fluorouracil (5-FU) and 6-mercaptopurine (6-MP) on germagraphene surfaces by analyzing adsorption energetics, charge transfer characteristics, and frontier orbital characteristics to elucidate their stability and binding mechanisms. A detailed analysis of electronic and optical responses reveals that both H/F-terminated QDs show strong excitonic activity and high-frequency absorption, making them extremely susceptible to external radiation. Effective drug anchoring and stable complex formation are made possible by strong π–π interactions and desirable charge redistribution, while computed absorption spectra showcase red-shifted characteristics suggestive of radiation-responsive release behavior. Moreover, changes in dipole moment and work function validate their capacity to alter drug release pathways when excited by high frequency. Overall, the results of our investigation establish H/F-terminated QDs as multifunctional, energy-assisted nanocarriers with exciting potential for targeted, precise, and site-specific anticancer therapy. Furthermore, these findings encourage future investigations on physiological circumstances, tailored release mechanisms, and the experimental implementation of germagraphene-based drug delivery systems.Hydroge atoms exhibit distinctly different relaxation behaviors. We systematically examine the adsorption of two representative anticancer drugs such as 5-fluorouracil (5-FU) and 6-mercaptopurine (6-MP) on germagraphene surfaces by analyzing adsorption energetics, charge transfer characteristics, and frontier orbital characteristics to elucidate their stability and binding mechanisms. A detailed analysis of electronic and optical responses reveals that both H/F-terminated QDs show strong excitonic activity and high-frequency absorption, making them extremely susceptible to external radiation. Effective drug anchoring and stable complex formation are made possible by strong π–π interactions and desirable charge redistribution, while computed absorption spectra showcase red-shifted characteristics suggestive of radiation-responsive release behavior. Moreover, changes in dipole moment and work function validate their capacity to alter drug release pathways when excited by high frequency. Overall, the results of our investigation establish H/F-terminated QDs as multifunctional, energy-assisted nanocarriers with exciting potential for targeted, precise, and site-specific anticancer therapy. Furthermore, these findings encourage future investigations on physiological circumstances, tailored release mechanisms, and the experimental implementation of germagraphene-based drug delivery systems.