A DIATOMICS-IN-MOLECULES MODEL FOR SINGLY IONIZED NEON CLUSTERS

A minimum-basis diatomics-in-molecules (DIM) model previously developed for singly-ionized argon clusters is applied to neon clusters, Ne(n)+, for n = 3, 4,...,22. A search for the global minimum energy of each cluster yields structures with the positive charge localised on a dimer-ion. This appears to be due largely to the linear unsymmetrical configuration which the model finds for Ne3+. For this reason, the structures of the clusters at their minimum energy are different from those for Ar(n)+ computed with the same model. On the other hand, the behaviour of the charge distribution as a function of the geometrical configuration is similar to that for Ar(n)+, as are the overall shapes of the potential energy surfaces. The results are discussed in terms of the charge distributions and the ratios of equilibrium properties of the dimers and dimer-ions which constitute the input to the model.