THEORETICAL-STUDY OF THE GEOMETRIC STRUCTURES AND ENERGETIC PROPERTIES OF ANIONIC CLUSTERS - AG-N(-) (N=2 TO 6)

The systematic quantum-mechanical investigation of the stable geometri es and some energetic characteristics of the anionic silver clusters u p to the hexamer are performed by an all-electron spin-density approac h with nonlocal corrections included. Calculated vertical detachment e nergies are in good agreement with the experimental ones without any s caling procedure. The fragmentation energy for the channel Ag-n(-) --> Ag-n-1(-) + Ag shows very pronounced oscillations for even-add n. The obtained stable geometries for Ag-n(-) (n = 2-4) are in agreement wit h previous calculations by Bauschlicher et al. [26,27]. To the contrar y of the case of tetramers and pentamers we found that anionic and neu tral hexamers have different stable geometries. (C) 1993 John Wiley an d Sons, Inc.