Computational Study for the Electronic and Molecular Properties of Zn3Se3 Clusters

Authors

  • Aula Mahdi Al Hindawi Department Chemistry Department, College of Education for Pure Science, University of Kerbala, Kerbala, Iraq
  • Jihan Hameed Abdulameer Department Chemistry Department, College of Education for Pure Science, University of Kerbala, Kerbala, Iraq
  • sharmeen Sahib Department Chemistry Department, College of Education for Pure Science, University of Kerbala, Kerbala, Iraq

Keywords:

Vibrational frequency, DFT, HOMO&LUMO, Zn3Se3

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 (Eg) 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 Eg (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. 

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Published

2025-03-31

How to Cite

Mahdi Al Hindawi , A. ., Hameed Abdulameer , J. ., & Sahib, sharmeen. (2025). Computational Study for the Electronic and Molecular Properties of Zn3Se3 Clusters. Pure Sciences International Journal of Kerbala, 2(5), 11–17. Retrieved from https://mail.journals.uokerbala.edu.iq/index.php/psijk/article/view/2198

Issue

Vol. 2 No. 5 (2025): Pure Sciences International Journal of Kerbala

Section

Articles