Microsolvation of Ca2+ cation in small Xen clusters: Structures and relative stabilities

The structures and relative stabilities of the Ca2+Xen (n = 1–18) clusters have been carried out using two methods: the pairwise/Monte Carlo Basin-Hopping and density functional theory methods. The lowest energy structures have been determined using classical energy minimization method where the tot...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2020-02, Vol.578, p.411849, Article 411849
Main Authors: Mtiri, Safa, Laajimi, Maha, Ghalla, Houcine, Oujia, Brahim
Format: Article
Language:English
Subjects:
Atoms & subatomic particles
Ca2+Xen
Calcium ions
Clusters
Density
Density functional theory
DFT
Dispersion-correction
Energy conservation
Luminescence
Mathematical analysis
Monte Carlo simulation
Pairwise
Particle size
Planar structures
Solvation
Stability
Stability analysis
Xenon
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Summary:The structures and relative stabilities of the Ca2+Xen (n = 1–18) clusters have been carried out using two methods: the pairwise/Monte Carlo Basin-Hopping and density functional theory methods. The lowest energy structures have been determined using classical energy minimization method where the total interactions have been obtained as a sum of pairwise potentials. The DFT calculations have been performed using the dispersion-corrected functional B97D3. For both methods the stable structures are characterized by the Ca2+ being coated by a shell of xenon atoms. For the smallest sizes n 
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2019.411849