As illustrated in Table , the increased Laplacian (∇ 2 p(r)) values indicate that the Zn6O6 chemical bonds have a stronger ionic character than those of Zn6S6. However, the values for the parameters G+V and -G/V are extremely close and do not follow these trends. A charge analysis was performed for these compounds; however, it was observed that sulphur and oxygen have a partial charges of -0.8757 and -1.1853 for Zn6S6 and Zn6O6, respectively, in the computed data. ), respectively. In these theoretical results, it is observed that the maximum absorption band is located at 357 nm for the Zn6O6 cluster (from HOMO-5 → LUMO transitions), whereas in the case of the Zn6S6 cluster, this peak is observed at approximately 371 nm (from HOMO-2 → LUMO transitions). The bandgap energies were estimated to be approximately 3.68 eV and 3.88 eV for the Zn6O6 and Zn6S6 clusters, respectively. In addition, the simulated emission spectrum was centered at 547 nm and 431 nm for Zn6O6 and Zn6S6, respectively, leading to Stokes shifts (i.e. the difference between the maximum absorption/emission peaks) of approximately 239 nm and 60 nm, respectively. The exciton binding energies were also calculated using the first excited state obtained from these clusters; approximately 0.87 eV and 0.79 eV for the Zn6O6 and Zn6S6 clusters, respectively, which are indeed much larger than the thermal energy resulting in a more pronounced excitonic resonance for these studied systems. and Zn 3d orbital energies, and were calculated as -6.55 and -7.72 eV, respectively .