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Theoretical study of the geometric structures and energetic properties of anionic clusters. Ag n − ( n = 2 to 6)
Author(s) -
Kaplan I. G.,
Santamaria R.,
Novaro O.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480866
Subject(s) - chemical physics , physics , theoretical physics , materials science , computational chemistry , statistical physics , chemistry
The systematic quantum‐mechanical investigation of the stable geometries and some energetic characteristics of the anionic silver clusters up to the hexamer are performed by an all‐electron spin‐density approach with nonlocal corrections included. Calculated vertical detachment energies are in good agreement with the experimental ones without any scaling procedure. The fragmentation energy for the channel Ag n −→ Ag n −1 −+ Ag shows very pronounced oscillations for even‐odd n . The obtained stable geometries for Ag n −( n = 2‐4) are in agreement with previous calculations by Bauschlicher et al. [26,27]. To the contrary of the case of tetramers and pentamers we found that anionic and neutral hexamers have different stable geometries. © 1993 John Wiley & Sons, Inc.