https://doi.org/10.1007/s100530050563
Computed structures and energetics of ionic neon clusters using DFT correlation corrections
Department of Chemistry, The
University of Rome,
Cittá Universitaria, 00185 Rome, Italy
Received:
30
December
1999
Revised:
29
February
2000
Published online: 15 June 2000
The structural properties of some of the smaller ionic clusters of neon atoms are examined at the post-Hartree-Fock level using a variety of correlation corrections described within a Density Functional treatment. The results of the calculations, and the physical reliability of the method, are discussed in comparison with earlier theoretical results and with the scanty experimental data. The possible presence of a dimeric ion as the core ionic moiety of all the clusters is indicated by the present treatment which also underlines the weaker binding of the outer "shells"of Ne atoms to the central moiety and the rather marked overall charge localization into the central ionic core of the clusters.
PACS: 36.40.-c – Atomic and molecular clusters / 71.24.+q – Electronic structure of clusters and nanoparticles / 61.46.+w – Clusters, nanoparticles, and nanocrystalline materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
