Article Dans Une Revue The European Physical Journal D : Atomic, molecular, optical and plasma physics Année : 2000

Influence of covalence and anion symmetry on the structure of small metal hydroxide clusters: Sodium versus silver hydroxide

Résumé

An ab initio study of the Nan(OH)n, Nan(OH) + n-1 , Agn(OH)n, and Agn(OH) + n-1 clusters with n up to four is presented. The results of this study show that, in accordance with experimental observations, the sodium hydroxide clusters are almost purely ionic, while the Ag-O bond exhibits a significant covalent character. The perturbation caused by the non-spherical OH -group relatively to an atomic anion, as well as the influence on structures and energies of the covalent character of the metal-oxygen bond are determined. The appearance of metal-metal bonds in the silver hydroxide clusters is also discussed. Finally, the theoretical results obtained on the Na-OH clusters are compared to experimental results available on the dissociation of the Nan(OH) + n-1 clusters.

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hal-05192953 , version 1 (30-07-2025)

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M. Bertolus, V. Brenner, P. Millié. Influence of covalence and anion symmetry on the structure of small metal hydroxide clusters: Sodium versus silver hydroxide. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2000, 11 (3), pp.387-394. ⟨10.1007/s100530070067⟩. ⟨hal-05192953⟩
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