Structural, Stabilities and Energetic properties of BGen clusters: A DFT Study
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Date
2019-02-24
Journal Title
Journal ISSN
Volume Title
Publisher
Universty Of El-oued جامعة الوادي
Abstract
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.
Description
Intervention
Keywords
Ge Clusters, B atom, Density functional theory, Structural properties, energetic properties.
Citation
Meriem Benaida1, , Kamal Eddine Aiadi1, Sofiane Mahtout and Ikram Zitouni1 . Structural, Stabilities and Energetic properties of BGen clusters: A DFT Study. International Symposium on Technology & Sustainable Industry Development, ISTSID’2019. Faculty Of Technology. University Of Eloued. [Visited in ../../….]. Available from [copy the link here].