Atomic and electronic structures of neutral and anionic gold clusters (AuN and Au-N, 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 Au-6 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.
Physical Review B
- Pub Date:
- July 2000
- Electronic and magnetic properties of clusters;
- Spectroscopy and geometrical structure of clusters;
- Stability and fragmentation of clusters