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Structures and relative stabilities of Na+Nen (n = 1–16) clusters via pairwise and DFT calculations

  • Mouna Ben Hadj Ayed
  • Tringa Osmani
  • Noureddine Issaoui
  • Avni Berisha
  • Brahim Oujia
  • Houcine GhallaEmail author
Regular Article
  • 48 Downloads

Abstract

The structural properties and relative stabilities of the Na+Nen clusters, with n = 1–16, have been investigated by using pairwise and density functional theory (DFT) methods. The DFT calculations have been carried out using the M06-2X functional combined with the augmented aug-cc-pVTZ basis sets. For both methods, the high stability is obtained for Na+Ne12 cluster with an icosahedral structure, and the twelve Ne atoms complete the first solvation shell around the Na+ cation. Therefore, the icosahedral Na+Ne12 structure will be considered as the core for the larger sizes. The relative stabilities have been studied in terms of the binding energies, second-order difference of energies, fragmentation energies and HOMO–LUMO energy gaps. The Na–Ne interactions within the Na+Nen clusters in relation to the relative stabilities have been discussed through topological atom-in-molecules and reduced density gradient analyses. Finally, the relative stabilities of the Na+Nen clusters have been discussed topologically.

Keywords

Na+Nen Relative stabilities Pairwise DFT calculations M06-2X Non-covalent interactions 

Notes

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Quantum and Statistical Physics Laboratory, Faculty of SciencesUniversity of MonastirMonastirTunisia
  2. 2.Chemistry Department of Natural Sciences FacultyUniversity of PrishtinaPrishtinaKosovo
  3. 3.Physics Department, Faculty of ScienceUniversity of JeddahJeddahKingdom of Saudi Arabia

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