Browsing by Author "Meriem Benaida"

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    Structural, Stabilities and Energetic properties of BGen clusters: A DFT Study
    (Universty Of El-oued جامعة الوادي, 2019-02-24) Meriem Benaida; Kamal Eddine Aiadi; Sofiane Mahtout; Zitouni
    We present a systematic computational study based on the density functional theory (DFT) aiming tohigh light the possible effects of one B doping atom on the structural, energetic, and electronic properties of different isomers of Gen+1 clusters in the atomic size range n = 1-5 atoms. By considering a large number of structures for each cluster size, the lowest-energy isomers are determined. The putative geometries show that the frameworks of the lowest-energy isomers are three-dimensional structures. The growth pattern behaviors and relative stabilities are analyzed from the binding energies, fragmentation energy and second-order difference of energies.