On leave from Karpov Institute of Physical Chemistry, Moscow, Russia.
Theoretical study of the geometric structures and energetic properties of anionic clusters. Ag (n = 2 to 6)
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 743–753, 13/20 March 1993
How to Cite
Kaplan, I. G., Santamaria, R. and Novaro, O. (1993), Theoretical study of the geometric structures and energetic properties of anionic clusters. Ag (n = 2 to 6). Int. J. Quantum Chem., 48: 743–753. doi: 10.1002/qua.560480866
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 15 MAR 1993
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 Ag + Ag shows very pronounced oscillations for even-odd n. The obtained stable geometries for Ag (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.