Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters NaN (N = 40–147): comparison with the experimental photoelectron spectra

Abstract

Density functional calculations have been carried out to obtain low energy equilibrium geometries of anionic and neutral sodium clusters over a wide range of sizes 40 ≤ N ≤ 147, where N is the number of atoms. An exhaustive search for the low energy equilibrium geometries has been carried out. The density of states of the lowest energy geometries are compared with the experimental photoelectron spectra (Huber et al 2009 Phys. Rev. B 80 235425; Kostko et al 2007 Phys. Rev. Lett. 98 043401) for N > 41. The agreement between theory and experiment is good for almost all the clusters and the changes in the spectrum with size correlate very well with the changes in the shapes as observed in the evolutionary trend of the ground state geometries.