Abstract
Low affinity energy thresholds were precisely tailored into the Zn3Se3 cluster's molecular geometry configurations. The structural and electronic characteristics of the Zn3Se3 composite were examined using the 6-113G (d, p) basis set for density functional theory calculations (DFT/B3LYP). Comprehensive vibrational mode frequencies were methodically examined using potential energy distribution as a basis for analysis. The energy band gap (E????) for the Zn3Se3 structured was computed and plotted HOMO and LUMO, or high occupied and low unoccupied molecular orbitals, are frontier values. The result is the value of E???? (0.0383) eV. The molecular electrostatic potential as well as surface and contour diagram of Zn3S3 were determined, along with electronic properties of the stated structures. These include IP, EA, Ef, E????, ????????, χ, η, S, and ω.
Keywords
DFT
HOMO&LUMO
Vibrational frequency
Zn3Se3 .