Effect of size and shape of CdS clusters on the energy properties

Comprehensively investigated stoichiometric CdnSn (n = 1–6) clusters exhibiting linear, ring, and three-dimensional (3D) shape. All electronic structure computations, including geometry optimisation and energy spectrum evaluations, were performed within the density functional theory (DFT) framework. To treat the exchange–correlation energy of the electronic subsystem, the generalised gradient approximation, complemented by Hubbard corrections (GGA + U), was used. Structural parameters, mean bond lengths, and fundamental electronic descriptors – specifically the highest occupied-lowest unoccupied molecular orbital (HOMO-LUMO) gap, binding energy, electronegativity, chemical hardness, global softness, and global electrophilicity – were systematically quantified. Concluding from the calculated binding energies and relative thermodynamic stabilities, the energetically optimal geometric configurations of the CdnSn clusters were estimated. The infrared and Raman spectra of CdnSn clusters were calculated. The molecular electrostatic potential (MEP) maps of the CdnSn clusters were analyzed.