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Theoretical study of the geometric structures and energetic properties of anionic clusters. Agmath image (n = 2 to 6)

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Abstract

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 Agmath image → Agmath image + Ag shows very pronounced oscillations for even-odd n. The obtained stable geometries for Agmath image (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.

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