Vol. 7, Issue 2, Part B (2025)

Density functional theory (DFT) with the basis sets 6-31G, B3LYP at ground state energy by using quintessential algorithms in Gaussian 09 package were carried out to find out the following features: molecular geometry, electrostatic potential (ESP), contour maps, infrared spectra (IR), HOMO energy, LUMO energy, energy gap, total energy, polarizability, dipole moment, ionization potential (I.P), electron affinity (E.A), electronegativity, electrophilicity, point group symmetry and density of states (DOS) for the nanoclusters 4GaAs/4ZnS, 6GaAs/4ZnS, (4GaAs/4ZnS)-4Al, (6GaAs/4ZnS)-4Al, (4GaAs/4ZnS)-4P, (6GaAs/4ZnS)-4P. There is dissimilarity in the electrostatic potential surfaces shapes by means of the interaction between the metallic and nonmetallic atoms and the hybrid nanoclusters (4GaAs/4ZnS, 6GaAs/4ZnS). The contour density maps demonstrated new active regions after the overlap between (aluminum, phosphorus) with (4GaAs/4ZnS, 6GaAs/4ZnS), the distortions in contour maps denotes to charge exchange phenomena. New peaks showed in IR spectra belong to new bonds as a result to the interaction. The values of energy gaps be considered narrow semiconductor band gaps, for some nanoclusters the band gap close to (0.3 eV), this value of energy gap make it acquire importance in the applications of conversion the heat to electricity. The overlap between (aluminum, phosphorus) and 6GaAs/4ZnS make it more stable by means of increasing the negative total energy. The nanoclusters in this paper be regarded high, the high dipole moment materials acquire significance in the creation of materials with high dielectric constant be good in the manufacture of capacitors. Depending the values of I.P, the nanocluster (6GaAs/4ZnS)-4Al stands for the best donor. Depending on the values of E.A the nanocluster (4GaAs/4ZnS)-4P typifies the best acceptor. All nanoclusters have C₁ symmetry. DOS schematics disclosure new energetic states can be occupied by electrons in LUMO, but new energetic levels can donate by electrons from HOMO.