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Etute théorique et expérimentale des agrégats de bromure d'argent

Rabilloud Franck 1, 2
2 Agrégats (LCAR)
LCAR - Laboratoire Collisions Agrégats Réactivité
Abstract : This research work concerns the stability, the structural and electronic properties of mixed silver bromide clusters AgnBrp. We present experimental and theoretical works on neutral, cationic or anionic clusters. Experimentally, we have measured relative abundance and fragmentation patterns. We have shown that the mass spectra of singly charged species have similarities with the alkali halide ones. We have developed a new method to study the metastable fragmentation of charged clusters. It revealed that the most important decay channel for the positively charged species corresponds to the fragmentation into Ag3Br3, in agreement with the lowest calculated dissociation channels. The theoretical study has been carried out using ab initio methods such as configuration interaction methods and density functional theory (DFT). They show that the silver bromide bonding is partially ionic but exhibits also a significant covalent character with a large mixing between s-d hybrid orbitals of silver and p orbitals of bromine. We have shown that these mixing has a influence on the geometry of clusters favoring BrAgBr linear subunits. The lowest isomers are found to be cyclic. We have also modelized the interactions with classical potentials. We have shown that electrostatic models do not reproduce the structures found using ab initio calculations. It confirms the partial covalent character of the bonding. We have also presented results concerning other silver complexes: we analyzed the mass spectra of silver fluoride and silver hydroxide clusters. Finally we determined the photodetachement energy for (AgnFn)- Clusters.
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Submitted on : Thursday, June 24, 2004 - 2:26:56 PM
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  • HAL Id : tel-00006320, version 1

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Rabilloud Franck. Etute théorique et expérimentale des agrégats de bromure d'argent. Physique Atomique [physics.atom-ph]. Université Paul Sabatier - Toulouse III, 2000. Français. ⟨tel-00006320⟩

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