Influence of covalence and anion symmetry on the structure of small metal hydroxide clusters: Sodium versus silver hydroxide
Laboratoire de Chimie Théorique, DSM/DRECAM/SPAM, CEA-CE Saclay,
91191 Gif-sur-Yvette Cedex, France
Revised: 1 December 1999
Published online: 15 September 2000
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.
PACS: 36.40.Mr – Spectroscopy and geometrical structure of clusters / 36.40.Qv – Stability and fragmentation of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000