We present a systematic computational study based on the density functional theory (DFT) aiming to highlight the possible effects of one as a doping atom on the structural, energetic, and electronic properties of different isomers of Gen + 1 clusters with n = 1–20 atoms. By considering a large number of structures for each cluster size, the lowest-energy isomers are determined. The lowest-energy isomers reveal three-dimensional structures starting from n = 5. Their relative stability versus atomic size is examined based on the calculated binding energy, fragmentation energy, and second-order difference of energy. Doping Gen + 1 clusters with one as an atom does not improve their stability. The electronic properties as a function of the atomic size are also discussed from the calculated HOMO–LUMO energy gap, vertical ionisation potential, vertical electron affinity, and chemical hardness. The obtained results are significantly affected by the inclusion of one atom into a Gen cluster.

Dr. Meriem Benaida is a physicist at the University Ferhat Abbas, Setif, Algeria. She holds a PhD in Physics with a specialization in materials science. Her research focuses on nanomaterials and semiconductor clusters. She primarily uses density functional theory (DFT) in her computational studies. Her work explores the structural and electronic properties of advanced materials. Dr. Benaida has contributed to several scientific publications in the field of theoretical and computational physics.