A COMPARATIVE THEORETICAL-STUDY OF STABLE GEOMETRIES AND ENERGETIC PROPERTIES OF SMALL SILVER CLUSTERS

The systematic quantum-mechanical investigation of the stable geometri es and some energetic characteristics of neutral silver clusters up to the hexamer is performed by the all-electron spin density approach wi th non-local corrections included. We compare these results with exper imental data and with previous calculations on anionic silver clusters . We find that for the hexamer the ground-state geometry of the neutra l cluster differs from the geometry of the anionic. For the neutral si lver clusters Ag(n) the transition from a 2D conformation to a 3D occu rs at n > 6. The size effects for the atomic fragmentation energy yiel d opposite alternations for neutral and anionic clusters.