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

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.