期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 138, 期 7, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-019-2476-4
关键词
Na+Nen; Relative stabilities; Pairwise; DFT calculations; M06-2X; Non-covalent interactions
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.
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