Gold clusters „AuN , 2ÏNÏ10... and their anions

Atomic and electronic structures of neutral and anionic gold clusters (AuN and AuN 2 , 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 N57 and 6, respectively, with the much studied Au6 2 cluster predicted to have a D3h 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.