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IKRAM ZITOUNI1,* , OMAR BENTOUILA1, KAMAL EDDINE AIADI1, MERIEM BENAIDA1, ZAHIA AYAT1
- Laboratoire de Développement des Energies Nouvelles et Renouvelables en Zones Aride, Université de Ouargla, 30000 Ouargla, Algeria
A theoretical systematic investigation of GaGen clusters (n = 1–20) was presented within the framework of the DFT as implemented in the SIESTA simulation code. In order to study the relative stability of GaGen clusters, we calculated the fragmentation energies, second-order difference of energies, binding energies, HOMO-LUMO gaps, vertical electron affinity, vertical ionization potential, and total spin magnetic moment. The results of the electronic properties calculations reveal that the GaGe1 dimer is more suitable than neighboring cluster sizes. We obtained that all the lowest-energy of GaGen clusters have magnetic structures, where the GaGe1 has a higher total spin magnetic moment..
DFT method, Spin polarized calculations, Germanium clusters, Geometry, Gallium-doped germanium clusters.
Submitted at: Feb. 25, 2021
Accepted at: Dec. 6, 2022
IKRAM ZITOUNI, OMAR BENTOUILA, KAMAL EDDINE AIADI, MERIEM BENAIDA, ZAHIA AYAT, A computational study of the influence of the gallium doping atom of the germanium clusters: the geometries, electronic, and magnetic characteristics, Journal of Optoelectronics and Advanced Materials Vol. 24, Iss. 11-12, pp. 599-609 (2022)
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