PACS. 36.40.Mr Spectroscopy and geometrical structure of clusters - 36.40.Qv Stability and fragmentation of clusters
Springer Online Journal Archives 1860-2000
Abstract: 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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