Metal hydroxide and oxide clusters have broad applications in electronics as thin film transistors. Understanding the vast array of metal hydroxide and oxide clusters formed in aqueous solutions is a long-standing challenge in geochemistry with broad consequences for the environment and high technology. The acid-base chemistry of these aqueous metal hydroxo and oxo clusters in solution are poorly understood. Previous static studies of the mono aluminum cluster correctly predicted the protonated and aquanated states at various pH values. Using both static and dynamic quantum models, an array of protonation states of select aluminum aqueous clusters were investigated. Our computations predict that clusters of medium to large size (Al2, Al3, and Al8) prefer at least one deprotonation is energetically favorable. The deprotonated metal hydroxo cluster relative stabilities over a pH range will give insight to cluster formation conditions and selective synthesis.

Thermodynamic stability of aqueous metal clusters: A dynamic approach

249th National Meeting (2015)

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