Finding the global minima of (Ne)(n)(+) clusters with non-empirical models: a comparison of results

Abstract

The energetics and the structural properties of some of the smaller ionic clusters of neon atoms (Ne-n(+), with n up to 25) are examined using different modeling for the interactions within each cluster moiety. A new, very simple model for the global interaction, the polygon growth model or PGM, is presented and discussed in detail. The results of the calculations, and the physical reliability of the methods, are then examined in comparison with earlier theoretical results and with some available experimental data. In spite of the simplicity of the PGM scheme, the present treatment shows it to be able to reproduce all the important features known for these clusters from earlier calculations and from measurements.