Abstract
In this study, pristine C12, Al6N6, Al6P6, B6N6 and B6P6 nanoclusters (NCs) were used as platforms for the adsorption of 5-fluoro-1H-pyrimidine-2,4-dione (FPD). The binding resulting energy interactions and electronic properties were explored through density functional theory (DFT) calculations we well as quantum theory of atoms in molecules (QTAIM) calculations. The adsorption energies for FPD adsorption at these materials allow for prediction of future experimental parameters. The molecules C12, Al6N6, Al6P6, B6N6 and B6P6 NCs afforded values of-96.38,-279.59,-278.44,-204.29 and-97.12 kcalmol-1, respectively whereas with water as solvent the corresponding values are-66.39,-60.81,-55.10,-7.35 and-149.28 kcal/mol. The charge redistribution by the molecules and FPD adsorption between FPD and nanoclusters induces the dipole moment. The shift in the frontier molecular orbial's (FMOs) energies changes conductivity and work function. The Al6P6 nanocluster for FPD can be used as an electronic sensor, according to our findings. IR and Raman spectra of NCs are realistic considering the system at hand. They confirm the dynamic stability of the molecules under consideration and a chemisorption process.