Gold clusters(AuN,2<~N<~10)and their anions

Abstract

Atomic and electronic structures of neutral and anionic gold clusters $({\mathrm{Au}}_{N}$ and ${\mathrm{Au}}_{N}^{\ensuremath{-}},$ $2<~N<~10)$ are investigated using the density-functional theory with scalar-relativistic ab initio pseudopotentials and a generalized gradient correction. The ground state optimal geometries of the neutral and anionic clusters are found to be planar up to $N=7$ and 6, respectively, with the much studied ${\mathrm{Au}}_{6}^{\ensuremath{-}}$ cluster predicted to have a ${D}_{3h}$ triangular structure. The calculated electron detachment energies of the ground-state anions exhibit strong odd-even alternations and structural sensitivity and agree quantitatively with photoelectron measurements. Photofragmentation patterns of the cluster anions and their interplay with the photodetachment process, are investigated and correlated with experiments.